Entering Link 1 = C:\G09W\l1.exe PID= 3852. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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. 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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 09, Revision A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 16-Dec-2009 ****************************************** %mem=250MB %chk=C:\Documents and Settings\lo07\My Documents\physical comp lab\butadiene_opt .chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- butadiene opt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.07132 -0.12609 -0.75741 C -0.68575 -0.07728 0.35202 C -0.00723 -1.03162 -1.74448 C -1.67107 -0.92317 0.68959 H 0.84066 0.6604 -0.87253 H -0.479 0.74454 1.06284 H 0.67107 -0.96937 -2.61028 H -0.72527 -1.86291 -1.75278 H -2.227 -0.78158 1.63043 H -1.97612 -1.77962 0.0723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.344 estimate D2E/DX2 ! ! R2 R(1,3) 1.3418 estimate D2E/DX2 ! ! R3 R(1,5) 1.1062 estimate D2E/DX2 ! ! R4 R(2,4) 1.3418 estimate D2E/DX2 ! ! R5 R(2,6) 1.1061 estimate D2E/DX2 ! ! R6 R(3,7) 1.1016 estimate D2E/DX2 ! ! R7 R(3,8) 1.0985 estimate D2E/DX2 ! ! R8 R(4,9) 1.1019 estimate D2E/DX2 ! ! R9 R(4,10) 1.0989 estimate D2E/DX2 ! ! A1 A(2,1,3) 126.7815 estimate D2E/DX2 ! ! A2 A(2,1,5) 116.8614 estimate D2E/DX2 ! ! A3 A(3,1,5) 116.3571 estimate D2E/DX2 ! ! A4 A(1,2,4) 126.7576 estimate D2E/DX2 ! ! A5 A(1,2,6) 116.8831 estimate D2E/DX2 ! ! A6 A(4,2,6) 116.3593 estimate D2E/DX2 ! ! A7 A(1,3,7) 120.263 estimate D2E/DX2 ! ! A8 A(1,3,8) 123.6775 estimate D2E/DX2 ! ! A9 A(7,3,8) 116.0594 estimate D2E/DX2 ! ! A10 A(2,4,9) 120.2835 estimate D2E/DX2 ! ! A11 A(2,4,10) 123.6316 estimate D2E/DX2 ! ! A12 A(9,4,10) 116.0849 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.1434 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 179.9182 estimate D2E/DX2 ! ! D3 D(5,1,2,4) 179.866 estimate D2E/DX2 ! ! D4 D(5,1,2,6) -0.0724 estimate D2E/DX2 ! ! D5 D(2,1,3,7) 179.998 estimate D2E/DX2 ! ! D6 D(2,1,3,8) -0.0498 estimate D2E/DX2 ! ! D7 D(5,1,3,7) -0.0114 estimate D2E/DX2 ! ! D8 D(5,1,3,8) 179.9408 estimate D2E/DX2 ! ! D9 D(1,2,4,9) -179.9285 estimate D2E/DX2 ! ! D10 D(1,2,4,10) 0.0463 estimate D2E/DX2 ! ! D11 D(6,2,4,9) 0.0101 estimate D2E/DX2 ! ! D12 D(6,2,4,10) 179.985 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071315 -0.126086 -0.757412 2 6 0 -0.685748 -0.077280 0.352021 3 6 0 -0.007227 -1.031620 -1.744483 4 6 0 -1.671074 -0.923166 0.689592 5 1 0 0.840664 0.660402 -0.872525 6 1 0 -0.478995 0.744540 1.062837 7 1 0 0.671067 -0.969366 -2.610276 8 1 0 -0.725266 -1.862910 -1.752780 9 1 0 -2.226999 -0.781580 1.630428 10 1 0 -1.976117 -1.779619 0.072299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344012 0.000000 3 C 1.341816 2.401351 0.000000 4 C 2.401057 1.341769 2.950402 0.000000 5 H 1.106215 2.091320 2.083787 3.355104 0.000000 6 H 2.091444 1.106072 3.355347 2.083652 2.343972 7 H 2.122246 3.378160 1.101615 4.046837 2.388448 8 H 2.154497 2.760475 1.098495 2.782598 3.097433 9 H 3.378417 2.122691 4.047213 1.101940 4.213626 10 H 2.759451 2.154357 2.781497 1.098915 3.844561 6 7 8 9 10 6 H 0.000000 7 H 4.213297 0.000000 8 H 3.845406 1.866405 0.000000 9 H 2.388874 5.139807 3.856238 0.000000 10 H 3.097405 3.854906 2.214154 1.867295 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 -0.671878 0.568146 0.000372 2 6 0 0.672133 0.568198 -0.000633 3 6 0 -1.475270 -0.506578 -0.000163 4 6 0 1.475131 -0.506762 0.000322 5 1 0 -1.171740 1.554984 0.001625 6 1 0 1.172230 1.554756 -0.001374 7 1 0 -2.569768 -0.381560 0.000821 8 1 0 -1.107807 -1.541787 -0.002325 9 1 0 2.570039 -0.382470 0.000510 10 1 0 1.106345 -1.541947 0.001356 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1827491 6.1919572 4.7913839 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6004291394 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.604184381148E-01 A.U. after 12 cycles Convg = 0.3867D-08 -V/T = 1.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36013 -1.11827 -0.90436 -0.69424 -0.62902 Alpha occ. eigenvalues -- -0.55429 -0.50869 -0.45551 -0.44541 -0.44083 Alpha occ. eigenvalues -- -0.33479 Alpha virt. eigenvalues -- 0.00842 0.09109 0.14274 0.15215 0.16047 Alpha virt. eigenvalues -- 0.16701 0.18495 0.18825 0.20994 0.21580 Alpha virt. eigenvalues -- 0.21936 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.134681 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.134737 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.204788 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.204798 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.884563 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884538 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.889206 0.000000 0.000000 0.000000 8 H 0.000000 0.886789 0.000000 0.000000 9 H 0.000000 0.000000 0.889114 0.000000 10 H 0.000000 0.000000 0.000000 0.886786 Mulliken atomic charges: 1 1 C -0.134681 2 C -0.134737 3 C -0.204788 4 C -0.204798 5 H 0.115437 6 H 0.115462 7 H 0.110794 8 H 0.113211 9 H 0.110886 10 H 0.113214 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019244 2 C -0.019275 3 C 0.019216 4 C 0.019302 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0850 Z= 0.0003 Tot= 0.0850 N-N= 7.060042913941D+01 E-N=-9.203628244955D+01 KE=-3.415267027951D+01 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 0.065563989 -0.005788415 -0.097869233 2 6 -0.067394986 0.002778266 0.096686997 3 6 0.003777572 -0.001501486 -0.006935754 4 6 -0.005400506 -0.001118511 0.006099859 5 1 0.002970380 0.003813358 0.000461264 6 1 0.001734230 0.003941673 0.002425776 7 1 -0.002592144 -0.002245414 0.000853013 8 1 0.001243692 0.001164811 -0.000382753 9 1 -0.000097405 -0.002455048 -0.002786343 10 1 0.000195179 0.001410767 0.001447174 ------------------------------------------------------------------- Cartesian Forces: Max 0.097869233 RMS 0.030562739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.125881992 RMS 0.022076213 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. Eigenvalues --- 0.02829 0.02844 0.02844 0.02858 0.02858 Eigenvalues --- 0.02859 0.02859 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33004 0.33020 0.33468 0.33504 0.33802 Eigenvalues --- 0.33849 0.56315 0.56800 0.568101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.75563639D-02 EMin= 2.82937093D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06977495 RMS(Int)= 0.00228753 Iteration 2 RMS(Cart)= 0.00356274 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53981 0.12588 0.00000 0.21310 0.21310 2.75292 R2 2.53566 0.00636 0.00000 0.01067 0.01067 2.54634 R3 2.09044 0.00473 0.00000 0.01322 0.01322 2.10367 R4 2.53558 0.00646 0.00000 0.01084 0.01084 2.54641 R5 2.09017 0.00481 0.00000 0.01345 0.01345 2.10362 R6 2.08175 -0.00239 0.00000 -0.00660 -0.00660 2.07515 R7 2.07586 -0.00169 0.00000 -0.00462 -0.00462 2.07123 R8 2.08236 -0.00265 0.00000 -0.00730 -0.00730 2.07506 R9 2.07665 -0.00197 0.00000 -0.00538 -0.00538 2.07127 A1 2.21276 0.00408 0.00000 0.01647 0.01647 2.22922 A2 2.03962 -0.00319 0.00000 -0.01437 -0.01437 2.02524 A3 2.03081 -0.00089 0.00000 -0.00209 -0.00209 2.02872 A4 2.21234 0.00414 0.00000 0.01673 0.01673 2.22907 A5 2.04000 -0.00325 0.00000 -0.01466 -0.01466 2.02534 A6 2.03085 -0.00089 0.00000 -0.00208 -0.00208 2.02878 A7 2.09899 0.00331 0.00000 0.01764 0.01764 2.11663 A8 2.15858 -0.00120 0.00000 -0.00642 -0.00642 2.15216 A9 2.02562 -0.00210 0.00000 -0.01122 -0.01122 2.01440 A10 2.09934 0.00327 0.00000 0.01744 0.01744 2.11678 A11 2.15778 -0.00111 0.00000 -0.00592 -0.00592 2.15186 A12 2.02606 -0.00216 0.00000 -0.01152 -0.01152 2.01455 D1 -0.00250 0.00002 0.00000 0.00033 0.00033 -0.00217 D2 3.14016 -0.00001 0.00000 -0.00023 -0.00023 3.13994 D3 3.13925 0.00001 0.00000 0.00020 0.00020 3.13946 D4 -0.00126 -0.00002 0.00000 -0.00036 -0.00036 -0.00162 D5 3.14156 -0.00002 0.00000 -0.00027 -0.00027 3.14128 D6 -0.00087 0.00002 0.00000 0.00042 0.00042 -0.00045 D7 -0.00020 -0.00001 0.00000 -0.00015 -0.00015 -0.00035 D8 3.14056 0.00003 0.00000 0.00055 0.00055 3.14111 D9 -3.14035 -0.00004 0.00000 -0.00071 -0.00071 -3.14106 D10 0.00081 -0.00001 0.00000 -0.00023 -0.00024 0.00057 D11 0.00018 -0.00001 0.00000 -0.00016 -0.00016 0.00002 D12 3.14133 0.00002 0.00000 0.00032 0.00032 -3.14153 Item Value Threshold Converged? Maximum Force 0.125882 0.000450 NO RMS Force 0.022076 0.000300 NO Maximum Displacement 0.139803 0.001800 NO RMS Displacement 0.073239 0.001200 NO Predicted change in Energy=-1.444064D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099468 -0.134242 -0.806204 2 6 0 -0.721455 -0.081293 0.396083 3 6 0 0.037426 -1.033287 -1.807966 4 6 0 -1.714240 -0.919197 0.753942 5 1 0 0.869113 0.663594 -0.907926 6 1 0 -0.501559 0.751077 1.101772 7 1 0 0.713095 -0.972171 -2.671453 8 1 0 -0.675235 -1.865815 -1.826290 9 1 0 -2.268485 -0.779067 1.691464 10 1 0 -2.026509 -1.776284 0.146279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456781 0.000000 3 C 1.347464 2.517941 0.000000 4 C 2.517885 1.347504 3.105596 0.000000 5 H 1.113213 2.187511 2.093127 3.455538 0.000000 6 H 2.187554 1.113189 3.455580 2.093178 2.434190 7 H 2.134905 3.501625 1.098122 4.198582 2.410414 8 H 2.153854 2.850544 1.096050 2.938234 3.102630 9 H 3.501619 2.134994 4.198555 1.098076 4.322339 10 H 2.850141 2.153732 2.937848 1.096068 3.930519 6 7 8 9 10 6 H 0.000000 7 H 4.322290 0.000000 8 H 3.930882 1.854821 0.000000 9 H 2.410623 5.287924 4.011740 0.000000 10 H 3.102578 4.011439 2.392695 1.854882 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 0.728361 0.562641 -0.000333 2 6 0 -0.728420 0.562690 0.000483 3 6 0 1.552799 -0.503174 0.000241 4 6 0 -1.552797 -0.503222 -0.000332 5 1 0 1.217057 1.562850 -0.001544 6 1 0 -1.217131 1.562866 0.001440 7 1 0 2.643971 -0.379831 -0.000781 8 1 0 1.196549 -1.539711 0.001861 9 1 0 -2.643953 -0.380143 -0.000077 10 1 0 -1.196144 -1.539640 -0.001248 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3613462 5.5804254 4.4245581 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.5825556610 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.504502552332E-01 A.U. after 13 cycles Convg = 0.7826D-08 -V/T = 1.0015 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 -0.001701580 -0.007371016 -0.006537701 2 6 -0.007087956 -0.007042715 0.001207070 3 6 -0.003085657 0.009710273 0.016044831 4 6 0.014268712 0.008595237 -0.009302457 5 1 -0.004892750 -0.001278238 0.005220808 6 1 0.003029671 -0.001787740 -0.006355745 7 1 -0.000569655 -0.000248879 0.000500228 8 1 -0.000434123 -0.000117019 0.000435774 9 1 0.000239712 -0.000296710 -0.000677814 10 1 0.000233627 -0.000163191 -0.000534994 ------------------------------------------------------------------- Cartesian Forces: Max 0.016044831 RMS 0.005871182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018973268 RMS 0.006638699 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.97D-03 DEPred=-1.44D-02 R= 6.90D-01 SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5782D-01 Trust test= 6.90D-01 RLast= 2.19D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.02829 0.02844 0.02844 0.02858 0.02858 Eigenvalues --- 0.02859 0.02859 0.15637 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16072 0.22000 0.22243 Eigenvalues --- 0.33011 0.33107 0.33460 0.33498 0.33806 Eigenvalues --- 0.33853 0.51447 0.56805 0.770981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.94102745D-03 EMin= 2.82937094D-02 Quartic linear search produced a step of -0.18717. Iteration 1 RMS(Cart)= 0.05413577 RMS(Int)= 0.00055614 Iteration 2 RMS(Cart)= 0.00067422 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75292 -0.01897 -0.03989 0.02031 -0.01958 2.73334 R2 2.54634 -0.01867 -0.00200 -0.02423 -0.02623 2.52011 R3 2.10367 -0.00478 -0.00248 -0.00909 -0.01156 2.09211 R4 2.54641 -0.01871 -0.00203 -0.02425 -0.02628 2.52013 R5 2.10362 -0.00477 -0.00252 -0.00902 -0.01153 2.09209 R6 2.07515 -0.00076 0.00124 -0.00313 -0.00190 2.07325 R7 2.07123 0.00036 0.00086 -0.00005 0.00082 2.07205 R8 2.07506 -0.00074 0.00137 -0.00322 -0.00186 2.07320 R9 2.07127 0.00036 0.00101 -0.00021 0.00079 2.07206 A1 2.22922 -0.00844 -0.00308 -0.02819 -0.03127 2.19795 A2 2.02524 -0.00154 0.00269 -0.01562 -0.01293 2.01231 A3 2.02872 0.00998 0.00039 0.04381 0.04420 2.07292 A4 2.22907 -0.00842 -0.00313 -0.02808 -0.03121 2.19786 A5 2.02534 -0.00155 0.00274 -0.01570 -0.01296 2.01238 A6 2.02878 0.00998 0.00039 0.04379 0.04417 2.07295 A7 2.11663 0.00070 -0.00330 0.00579 0.00249 2.11911 A8 2.15216 -0.00088 0.00120 -0.00523 -0.00403 2.14813 A9 2.01440 0.00018 0.00210 -0.00056 0.00154 2.01594 A10 2.11678 0.00068 -0.00326 0.00567 0.00240 2.11919 A11 2.15186 -0.00085 0.00111 -0.00501 -0.00391 2.14795 A12 2.01455 0.00017 0.00216 -0.00065 0.00150 2.01605 D1 -0.00217 0.00001 -0.00006 0.00006 0.00000 -0.00217 D2 3.13994 0.00000 0.00004 -0.00002 0.00003 3.13996 D3 3.13946 0.00001 -0.00004 0.00009 0.00005 3.13951 D4 -0.00162 -0.00001 0.00007 0.00001 0.00008 -0.00154 D5 3.14128 0.00000 0.00005 0.00023 0.00028 3.14157 D6 -0.00045 0.00001 -0.00008 0.00008 0.00000 -0.00045 D7 -0.00035 0.00001 0.00003 0.00020 0.00023 -0.00012 D8 3.14111 0.00001 -0.00010 0.00005 -0.00005 3.14105 D9 -3.14106 -0.00001 0.00013 0.00000 0.00013 -3.14093 D10 0.00057 -0.00001 0.00004 -0.00020 -0.00015 0.00042 D11 0.00002 0.00000 0.00003 0.00006 0.00009 0.00011 D12 -3.14153 0.00000 -0.00006 -0.00014 -0.00020 3.14146 Item Value Threshold Converged? Maximum Force 0.018973 0.000450 NO RMS Force 0.006639 0.000300 NO Maximum Displacement 0.136934 0.001800 NO RMS Displacement 0.054147 0.001200 NO Predicted change in Energy=-1.395351D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102981 -0.123344 -0.798018 2 6 0 -0.712043 -0.070882 0.395762 3 6 0 0.010415 -1.032249 -1.769495 4 6 0 -1.688104 -0.921732 0.714885 5 1 0 0.864177 0.675647 -0.886634 6 1 0 -0.483012 0.761506 1.088810 7 1 0 0.669373 -1.001447 -2.646133 8 1 0 -0.716447 -1.853040 -1.753828 9 1 0 -2.262066 -0.811503 1.643340 10 1 0 -1.973654 -1.769642 0.081010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446419 0.000000 3 C 1.333583 2.476794 0.000000 4 C 2.476749 1.333597 3.011532 0.000000 5 H 1.107095 2.164790 2.103630 3.410370 0.000000 6 H 2.164825 1.107086 3.410415 2.103653 2.392628 7 H 2.123062 3.468052 1.097118 4.106153 2.438530 8 H 2.139365 2.792283 1.096482 2.811760 3.105585 9 H 3.468031 2.123097 4.106135 1.097092 4.287864 10 H 2.792025 2.139280 2.811521 1.096489 3.868987 6 7 8 9 10 6 H 0.000000 7 H 4.287866 0.000000 8 H 3.869229 1.855240 0.000000 9 H 2.438625 5.198941 3.874853 0.000000 10 H 3.105540 3.874665 2.225793 1.855286 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 0.723185 0.571672 -0.000371 2 6 0 -0.723234 0.571692 0.000502 3 6 0 1.505772 -0.508143 0.000223 4 6 0 -1.505759 -0.508185 -0.000302 5 1 0 1.196273 1.572594 -0.001555 6 1 0 -1.196354 1.572589 0.001430 7 1 0 2.599484 -0.421754 -0.000547 8 1 0 1.113029 -1.531873 0.001882 9 1 0 -2.599457 -0.421950 -0.000164 10 1 0 -1.112762 -1.531825 -0.001363 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9666128 5.8785404 4.5912615 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0251334215 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.489038774701E-01 A.U. after 11 cycles Convg = 0.2064D-08 -V/T = 1.0014 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 0.002656251 0.002622326 -0.000472265 2 6 0.000588082 0.002759366 0.002464396 3 6 -0.000506618 -0.001328198 -0.000843072 4 6 -0.001026763 -0.001265200 -0.000130651 5 1 -0.001138622 0.000165346 0.001760826 6 1 0.001243873 0.000004576 -0.001698300 7 1 -0.000113079 -0.000787154 -0.000807661 8 1 -0.000273549 -0.000714993 -0.000518902 9 1 -0.000818472 -0.000751317 0.000252860 10 1 -0.000611103 -0.000704751 -0.000007231 ------------------------------------------------------------------- Cartesian Forces: Max 0.002759366 RMS 0.001248417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003571542 RMS 0.001250628 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.55D-03 DEPred=-1.40D-03 R= 1.11D+00 SS= 1.41D+00 RLast= 9.10D-02 DXNew= 8.4853D-01 2.7295D-01 Trust test= 1.11D+00 RLast= 9.10D-02 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.02829 0.02844 0.02845 0.02858 0.02858 Eigenvalues --- 0.02859 0.02859 0.13181 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16143 0.21819 0.22000 Eigenvalues --- 0.32760 0.33012 0.33482 0.33557 0.33815 Eigenvalues --- 0.33870 0.56165 0.56805 0.799111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.07062384D-04 EMin= 2.82937110D-02 Quartic linear search produced a step of 0.03392. Iteration 1 RMS(Cart)= 0.01122715 RMS(Int)= 0.00005732 Iteration 2 RMS(Cart)= 0.00006479 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73334 0.00108 -0.00066 0.00334 0.00267 2.73601 R2 2.52011 0.00357 -0.00089 0.00556 0.00467 2.52478 R3 2.09211 -0.00080 -0.00039 -0.00297 -0.00336 2.08875 R4 2.52013 0.00356 -0.00089 0.00554 0.00465 2.52478 R5 2.09209 -0.00080 -0.00039 -0.00296 -0.00335 2.08874 R6 2.07325 0.00056 -0.00006 0.00161 0.00154 2.07480 R7 2.07205 0.00071 0.00003 0.00221 0.00223 2.07428 R8 2.07320 0.00057 -0.00006 0.00164 0.00158 2.07478 R9 2.07206 0.00071 0.00003 0.00220 0.00223 2.07429 A1 2.19795 -0.00066 -0.00106 -0.00437 -0.00543 2.19252 A2 2.01231 -0.00171 -0.00044 -0.01241 -0.01284 1.99947 A3 2.07292 0.00236 0.00150 0.01678 0.01828 2.09120 A4 2.19786 -0.00064 -0.00106 -0.00431 -0.00537 2.19249 A5 2.01238 -0.00171 -0.00044 -0.01246 -0.01290 1.99948 A6 2.07295 0.00236 0.00150 0.01676 0.01826 2.09121 A7 2.11911 0.00096 0.00008 0.00647 0.00655 2.12566 A8 2.14813 0.00014 -0.00014 0.00071 0.00058 2.14871 A9 2.01594 -0.00109 0.00005 -0.00718 -0.00713 2.00882 A10 2.11919 0.00095 0.00008 0.00640 0.00648 2.12567 A11 2.14795 0.00016 -0.00013 0.00084 0.00071 2.14866 A12 2.01605 -0.00110 0.00005 -0.00724 -0.00719 2.00886 D1 -0.00217 0.00001 0.00000 0.00028 0.00028 -0.00189 D2 3.13996 -0.00001 0.00000 -0.00022 -0.00022 3.13974 D3 3.13951 0.00001 0.00000 0.00018 0.00018 3.13969 D4 -0.00154 -0.00001 0.00000 -0.00033 -0.00032 -0.00186 D5 3.14157 -0.00001 0.00001 -0.00023 -0.00022 3.14134 D6 -0.00045 0.00001 0.00000 0.00044 0.00044 -0.00001 D7 -0.00012 0.00000 0.00001 -0.00013 -0.00012 -0.00024 D8 3.14105 0.00002 0.00000 0.00055 0.00055 -3.14159 D9 -3.14093 -0.00002 0.00000 -0.00073 -0.00072 3.14154 D10 0.00042 -0.00001 -0.00001 -0.00023 -0.00024 0.00018 D11 0.00011 -0.00001 0.00000 -0.00021 -0.00021 -0.00010 D12 3.14146 0.00001 -0.00001 0.00028 0.00028 -3.14145 Item Value Threshold Converged? Maximum Force 0.003572 0.000450 NO RMS Force 0.001251 0.000300 NO Maximum Displacement 0.025757 0.001800 NO RMS Displacement 0.011230 0.001200 NO Predicted change in Energy=-1.069760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106039 -0.119057 -0.796993 2 6 0 -0.709986 -0.066426 0.397810 3 6 0 0.008005 -1.032949 -1.766650 4 6 0 -1.686546 -0.922574 0.711482 5 1 0 0.861704 0.684010 -0.873004 6 1 0 -0.470990 0.768956 1.080991 7 1 0 0.661526 -1.012827 -2.648675 8 1 0 -0.721809 -1.852603 -1.746551 9 1 0 -2.267629 -0.823082 1.637705 10 1 0 -1.968692 -1.770132 0.073586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447833 0.000000 3 C 1.336054 2.476805 0.000000 4 C 2.476791 1.336057 3.004134 0.000000 5 H 1.105316 2.155999 2.115502 3.403716 0.000000 6 H 2.156004 1.105314 3.403726 2.115510 2.366724 7 H 2.129816 3.472432 1.097935 4.100273 2.464211 8 H 2.142936 2.790851 1.097664 2.799571 3.115286 9 H 3.472421 2.129817 4.100267 1.097928 4.285757 10 H 2.790782 2.142913 2.799507 1.097667 3.863934 6 7 8 9 10 6 H 0.000000 7 H 4.285761 0.000000 8 H 3.863997 1.852746 0.000000 9 H 2.464230 5.195094 3.860397 0.000000 10 H 3.115276 3.860345 2.207809 1.852764 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 -0.723909 0.575515 0.000332 2 6 0 0.723924 0.575519 -0.000354 3 6 0 -1.502069 -0.510536 -0.000307 4 6 0 1.502065 -0.510550 0.000319 5 1 0 -1.183351 1.580819 0.001496 6 1 0 1.183371 1.580817 -0.001498 7 1 0 -2.597552 -0.437192 0.000514 8 1 0 -1.103941 -1.533453 -0.001451 9 1 0 2.597542 -0.437238 -0.000323 10 1 0 1.103867 -1.533442 0.001321 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7496517 5.9035993 4.5959745 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0121949063 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.488027715312E-01 A.U. after 13 cycles Convg = 0.5685D-08 -V/T = 1.0014 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 0.000596951 -0.000851172 -0.001865631 2 6 -0.001550607 -0.000720781 0.001283901 3 6 0.000302622 0.000971121 0.000714652 4 6 0.000848092 0.000915129 -0.000021677 5 1 -0.000004818 -0.000052495 -0.000053974 6 1 -0.000057208 -0.000045710 0.000016193 7 1 -0.000193548 -0.000169918 0.000084662 8 1 0.000133690 0.000053424 -0.000108575 9 1 -0.000012680 -0.000173205 -0.000206165 10 1 -0.000062494 0.000073607 0.000156613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001865631 RMS 0.000644468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001486450 RMS 0.000392969 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.01D-04 DEPred=-1.07D-04 R= 9.45D-01 SS= 1.41D+00 RLast= 3.65D-02 DXNew= 8.4853D-01 1.0961D-01 Trust test= 9.45D-01 RLast= 3.65D-02 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.02829 0.02845 0.02845 0.02858 0.02859 Eigenvalues --- 0.02859 0.02859 0.12048 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16256 0.22000 0.22329 Eigenvalues --- 0.32603 0.33012 0.33484 0.33601 0.33823 Eigenvalues --- 0.33965 0.56805 0.62926 0.809491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.92922802D-06 EMin= 2.82937066D-02 Quartic linear search produced a step of -0.04294. Iteration 1 RMS(Cart)= 0.00117377 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73601 0.00149 -0.00011 0.00270 0.00258 2.73859 R2 2.52478 -0.00110 -0.00020 -0.00143 -0.00163 2.52314 R3 2.08875 -0.00004 0.00014 -0.00047 -0.00033 2.08842 R4 2.52478 -0.00110 -0.00020 -0.00143 -0.00163 2.52315 R5 2.08874 -0.00004 0.00014 -0.00047 -0.00032 2.08842 R6 2.07480 -0.00019 -0.00007 -0.00038 -0.00044 2.07435 R7 2.07428 -0.00013 -0.00010 -0.00015 -0.00024 2.07404 R8 2.07478 -0.00018 -0.00007 -0.00036 -0.00043 2.07435 R9 2.07429 -0.00013 -0.00010 -0.00015 -0.00024 2.07405 A1 2.19252 0.00022 0.00023 0.00040 0.00063 2.19314 A2 1.99947 -0.00004 0.00055 -0.00132 -0.00077 1.99870 A3 2.09120 -0.00018 -0.00078 0.00092 0.00014 2.09134 A4 2.19249 0.00023 0.00023 0.00042 0.00065 2.19314 A5 1.99948 -0.00005 0.00055 -0.00133 -0.00078 1.99870 A6 2.09121 -0.00018 -0.00078 0.00091 0.00013 2.09134 A7 2.12566 0.00019 -0.00028 0.00171 0.00143 2.12709 A8 2.14871 0.00004 -0.00002 0.00030 0.00027 2.14898 A9 2.00882 -0.00022 0.00031 -0.00201 -0.00171 2.00711 A10 2.12567 0.00019 -0.00028 0.00170 0.00142 2.12709 A11 2.14866 0.00004 -0.00003 0.00034 0.00031 2.14897 A12 2.00886 -0.00023 0.00031 -0.00204 -0.00173 2.00712 D1 -0.00189 0.00000 -0.00001 -0.00009 -0.00010 -0.00199 D2 3.13974 0.00000 0.00001 -0.00004 -0.00003 3.13971 D3 3.13969 0.00000 -0.00001 0.00003 0.00002 3.13971 D4 -0.00186 0.00000 0.00001 0.00007 0.00008 -0.00178 D5 3.14134 0.00001 0.00001 0.00036 0.00037 -3.14147 D6 -0.00001 0.00000 -0.00002 -0.00008 -0.00010 -0.00010 D7 -0.00024 0.00001 0.00001 0.00024 0.00025 0.00001 D8 -3.14159 -0.00001 -0.00002 -0.00019 -0.00022 3.14138 D9 3.14154 0.00001 0.00003 0.00018 0.00021 -3.14144 D10 0.00018 -0.00001 0.00001 -0.00025 -0.00024 -0.00006 D11 -0.00010 0.00000 0.00001 0.00013 0.00014 0.00005 D12 -3.14145 -0.00001 -0.00001 -0.00029 -0.00031 3.14143 Item Value Threshold Converged? Maximum Force 0.001486 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.003003 0.001800 NO RMS Displacement 0.001173 0.001200 YES Predicted change in Energy=-4.670314D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106104 -0.119458 -0.797765 2 6 0 -0.710599 -0.066872 0.398232 3 6 0 0.008766 -1.032377 -1.767219 4 6 0 -1.686640 -0.922063 0.712448 5 1 0 0.861389 0.683801 -0.873014 6 1 0 -0.471023 0.768634 1.080781 7 1 0 0.661901 -1.013104 -2.649257 8 1 0 -0.720486 -1.852380 -1.747907 9 1 0 -2.268115 -0.823241 1.638227 10 1 0 -1.969678 -1.769626 0.075176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449199 0.000000 3 C 1.335191 2.477673 0.000000 4 C 2.477670 1.335192 3.005881 0.000000 5 H 1.105144 2.156554 2.114671 3.403666 0.000000 6 H 2.156553 1.105143 3.403666 2.114675 2.366397 7 H 2.129680 3.473658 1.097701 4.101828 2.464615 8 H 2.142204 2.791782 1.097537 2.802194 3.114480 9 H 3.473656 2.129680 4.101828 1.097701 4.286176 10 H 2.791765 2.142199 2.802177 1.097538 3.864364 6 7 8 9 10 6 H 0.000000 7 H 4.286175 0.000000 8 H 3.864379 1.851434 0.000000 9 H 2.464620 5.196495 3.862666 0.000000 10 H 3.114478 3.862650 2.211552 1.851442 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 0.724598 0.574939 -0.000388 2 6 0 -0.724601 0.574940 0.000390 3 6 0 1.502940 -0.509919 0.000269 4 6 0 -1.502940 -0.509923 -0.000272 5 1 0 1.183197 1.580439 -0.001524 6 1 0 -1.183198 1.580439 0.001534 7 1 0 2.598248 -0.437469 -0.000279 8 1 0 1.105784 -1.533077 0.001588 9 1 0 -2.598247 -0.437478 0.000243 10 1 0 -1.105765 -1.533075 -0.001555 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7799003 5.8965993 4.5932105 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0099458921 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.487974129015E-01 A.U. after 13 cycles Convg = 0.5643D-08 -V/T = 1.0014 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 0.000067812 -0.000141491 -0.000258958 2 6 -0.000226824 -0.000121470 0.000162463 3 6 0.000073922 0.000173602 0.000135915 4 6 0.000145473 0.000184146 -0.000004612 5 1 0.000061617 0.000055561 -0.000024149 6 1 0.000005339 0.000056992 0.000065469 7 1 -0.000027152 -0.000051876 -0.000035393 8 1 -0.000016348 -0.000047657 -0.000046297 9 1 -0.000038401 -0.000057172 -0.000004579 10 1 -0.000045438 -0.000050636 0.000010142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258958 RMS 0.000104456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000279408 RMS 0.000064594 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.36D-06 DEPred=-4.67D-06 R= 1.15D+00 SS= 1.41D+00 RLast= 5.04D-03 DXNew= 8.4853D-01 1.5122D-02 Trust test= 1.15D+00 RLast= 5.04D-03 DXMaxT set to 5.05D-01 Eigenvalues --- 0.02829 0.02845 0.02845 0.02858 0.02859 Eigenvalues --- 0.02859 0.02865 0.11468 0.15475 0.16000 Eigenvalues --- 0.16000 0.16000 0.16035 0.22000 0.22138 Eigenvalues --- 0.32986 0.33014 0.33484 0.33579 0.33826 Eigenvalues --- 0.34340 0.56779 0.56843 0.831401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.37630519D-07. DIIS coeffs: 1.17332 -0.17332 Iteration 1 RMS(Cart)= 0.00029368 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73859 0.00028 0.00045 0.00016 0.00061 2.73920 R2 2.52314 -0.00009 -0.00028 0.00005 -0.00024 2.52291 R3 2.08842 0.00008 -0.00006 0.00030 0.00024 2.08866 R4 2.52315 -0.00009 -0.00028 0.00004 -0.00024 2.52291 R5 2.08842 0.00008 -0.00006 0.00030 0.00024 2.08866 R6 2.07435 0.00001 -0.00008 0.00012 0.00004 2.07440 R7 2.07404 0.00005 -0.00004 0.00022 0.00018 2.07422 R8 2.07435 0.00001 -0.00007 0.00012 0.00004 2.07440 R9 2.07405 0.00004 -0.00004 0.00022 0.00017 2.07422 A1 2.19314 0.00001 0.00011 -0.00013 -0.00003 2.19312 A2 1.99870 0.00001 -0.00013 0.00010 -0.00003 1.99867 A3 2.09134 -0.00003 0.00002 0.00003 0.00006 2.09139 A4 2.19314 0.00001 0.00011 -0.00013 -0.00002 2.19312 A5 1.99870 0.00001 -0.00013 0.00010 -0.00003 1.99867 A6 2.09134 -0.00003 0.00002 0.00003 0.00005 2.09140 A7 2.12709 0.00006 0.00025 0.00027 0.00052 2.12761 A8 2.14898 0.00002 0.00005 0.00013 0.00018 2.14916 A9 2.00711 -0.00008 -0.00030 -0.00040 -0.00070 2.00641 A10 2.12709 0.00006 0.00025 0.00027 0.00052 2.12761 A11 2.14897 0.00002 0.00005 0.00014 0.00019 2.14916 A12 2.00712 -0.00008 -0.00030 -0.00041 -0.00071 2.00641 D1 -0.00199 0.00000 -0.00002 0.00007 0.00005 -0.00194 D2 3.13971 0.00000 -0.00001 -0.00002 -0.00002 3.13969 D3 3.13971 0.00000 0.00000 -0.00003 -0.00003 3.13969 D4 -0.00178 0.00000 0.00001 -0.00011 -0.00010 -0.00188 D5 -3.14147 -0.00001 0.00006 -0.00027 -0.00021 3.14150 D6 -0.00010 0.00000 -0.00002 0.00017 0.00015 0.00005 D7 0.00001 0.00000 0.00004 -0.00018 -0.00013 -0.00012 D8 3.14138 0.00001 -0.00004 0.00027 0.00023 -3.14157 D9 -3.14144 -0.00001 0.00004 -0.00027 -0.00024 3.14151 D10 -0.00006 0.00000 -0.00004 0.00015 0.00010 0.00005 D11 0.00005 0.00000 0.00002 -0.00019 -0.00016 -0.00012 D12 3.14143 0.00000 -0.00005 0.00023 0.00018 -3.14158 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.000724 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-2.299193D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4492 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.3352 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.1051 -DE/DX = 0.0001 ! ! R4 R(2,4) 1.3352 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.1051 -DE/DX = 0.0001 ! ! R6 R(3,7) 1.0977 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0975 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0975 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.6579 -DE/DX = 0.0 ! ! A2 A(2,1,5) 114.5172 -DE/DX = 0.0 ! ! A3 A(3,1,5) 119.8248 -DE/DX = 0.0 ! ! A4 A(1,2,4) 125.6576 -DE/DX = 0.0 ! ! A5 A(1,2,6) 114.5173 -DE/DX = 0.0 ! ! A6 A(4,2,6) 119.8251 -DE/DX = 0.0 ! ! A7 A(1,3,7) 121.8736 -DE/DX = 0.0001 ! ! A8 A(1,3,8) 123.1275 -DE/DX = 0.0 ! ! A9 A(7,3,8) 114.9989 -DE/DX = -0.0001 ! ! A10 A(2,4,9) 121.8736 -DE/DX = 0.0001 ! ! A11 A(2,4,10) 123.1267 -DE/DX = 0.0 ! ! A12 A(9,4,10) 114.9997 -DE/DX = -0.0001 ! ! D1 D(3,1,2,4) -0.1137 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 179.8921 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 179.8922 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.1019 -DE/DX = 0.0 ! ! D5 D(2,1,3,7) 180.0069 -DE/DX = 0.0 ! ! D6 D(2,1,3,8) -0.0058 -DE/DX = 0.0 ! ! D7 D(5,1,3,7) 0.0006 -DE/DX = 0.0 ! ! D8 D(5,1,3,8) -180.0121 -DE/DX = 0.0 ! ! D9 D(1,2,4,9) 180.0089 -DE/DX = 0.0 ! ! D10 D(1,2,4,10) -0.0032 -DE/DX = 0.0 ! ! D11 D(6,2,4,9) 0.0027 -DE/DX = 0.0 ! ! D12 D(6,2,4,10) -180.0093 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106104 -0.119458 -0.797765 2 6 0 -0.710599 -0.066872 0.398232 3 6 0 0.008766 -1.032377 -1.767219 4 6 0 -1.686640 -0.922063 0.712448 5 1 0 0.861389 0.683801 -0.873014 6 1 0 -0.471023 0.768634 1.080781 7 1 0 0.661901 -1.013104 -2.649257 8 1 0 -0.720486 -1.852380 -1.747907 9 1 0 -2.268115 -0.823241 1.638227 10 1 0 -1.969678 -1.769626 0.075176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449199 0.000000 3 C 1.335191 2.477673 0.000000 4 C 2.477670 1.335192 3.005881 0.000000 5 H 1.105144 2.156554 2.114671 3.403666 0.000000 6 H 2.156553 1.105143 3.403666 2.114675 2.366397 7 H 2.129680 3.473658 1.097701 4.101828 2.464615 8 H 2.142204 2.791782 1.097537 2.802194 3.114480 9 H 3.473656 2.129680 4.101828 1.097701 4.286176 10 H 2.791765 2.142199 2.802177 1.097538 3.864364 6 7 8 9 10 6 H 0.000000 7 H 4.286175 0.000000 8 H 3.864379 1.851434 0.000000 9 H 2.464620 5.196495 3.862666 0.000000 10 H 3.114478 3.862650 2.211552 1.851442 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 0.724598 0.574939 -0.000388 2 6 0 -0.724601 0.574940 0.000390 3 6 0 1.502940 -0.509919 0.000269 4 6 0 -1.502940 -0.509923 -0.000272 5 1 0 1.183197 1.580439 -0.001524 6 1 0 -1.183198 1.580439 0.001534 7 1 0 2.598248 -0.437469 -0.000279 8 1 0 1.105784 -1.533077 0.001588 9 1 0 -2.598247 -0.437478 0.000243 10 1 0 -1.105765 -1.533075 -0.001555 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7799003 5.8965993 4.5932105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32741 -1.12526 -0.88840 -0.70101 -0.61972 Alpha occ. eigenvalues -- -0.55137 -0.51392 -0.44834 -0.44172 -0.43762 Alpha occ. eigenvalues -- -0.34377 Alpha virt. eigenvalues -- 0.01703 0.08501 0.14495 0.14524 0.15736 Alpha virt. eigenvalues -- 0.16930 0.18710 0.18933 0.20810 0.21077 Alpha virt. eigenvalues -- 0.21979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136391 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136391 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.207960 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.207960 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880354 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.880353 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.887324 0.000000 0.000000 0.000000 8 H 0.000000 0.887972 0.000000 0.000000 9 H 0.000000 0.000000 0.887323 0.000000 10 H 0.000000 0.000000 0.000000 0.887972 Mulliken atomic charges: 1 1 C -0.136391 2 C -0.136391 3 C -0.207960 4 C -0.207960 5 H 0.119646 6 H 0.119647 7 H 0.112676 8 H 0.112028 9 H 0.112677 10 H 0.112028 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016744 2 C -0.016745 3 C 0.016744 4 C 0.016745 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0414 Z= 0.0000 Tot= 0.0414 N-N= 7.000994589210D+01 E-N=-9.101089605852D+01 KE=-3.411431437870D+01 1|1|UNPC-CH-LAPTOP-23|FOpt|RAM1|ZDO|C4H6|LO07|16-Dec-2009|0||# opt am1 geom=connectivity||butadiene opt||0,1|C,0.106104354,-0.1194582488,-0. 7977654698|C,-0.7105993994,-0.0668719022,0.3982315176|C,0.0087664367,- 1.0323766455,-1.7672187105|C,-1.6866400985,-0.9220625852,0.7124476646| H,0.8613894991,0.683801417,-0.8730139184|H,-0.471022656,0.7686338998,1 .0807814439|H,0.6619009167,-1.0131044145,-2.6492571854|H,-0.7204855715 ,-1.8523800318,-1.7479069878|H,-2.268115222,-0.8232408571,1.6382270926 |H,-1.9696782592,-1.7696256316,0.0751755533||Version=IA32W-G09RevA.02| State=1-A|HF=0.0487974|RMSD=5.643e-009|RMSF=1.045e-004|Dipole=-0.00806 3,-0.0132884,-0.0049218|PG=C01 [X(C4H6)]||@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 16 18:05:30 2009.