Entering Link 1 = C:\G09W\l1.exe PID= 2536. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\Diels Alder\CIS-B UTADIENE AM1 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; ---------------------- cis-butadiene AM1l opt ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.52737 0.49913 0.00002 C -0.73923 -0.55984 -0.00005 H -2.59526 0.39738 0.00006 H -1.14843 1.50316 -0.00003 C 0.73923 -0.55984 0.00005 H -1.1889 -1.53626 -0.00005 C 1.52737 0.49913 -0.00002 H 1.18889 -1.53626 0.00004 H 2.59526 0.39738 -0.00006 H 1.14844 1.50316 0.00003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3201 estimate D2E/DX2 ! ! R2 R(1,3) 1.0727 estimate D2E/DX2 ! ! R3 R(1,4) 1.0732 estimate D2E/DX2 ! ! R4 R(2,5) 1.4785 estimate D2E/DX2 ! ! R5 R(2,6) 1.075 estimate D2E/DX2 ! ! R6 R(5,7) 1.3201 estimate D2E/DX2 ! ! R7 R(5,8) 1.075 estimate D2E/DX2 ! ! R8 R(7,9) 1.0727 estimate D2E/DX2 ! ! R9 R(7,10) 1.0732 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.2155 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.6645 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.12 estimate D2E/DX2 ! ! A4 A(1,2,5) 126.6584 estimate D2E/DX2 ! ! A5 A(1,2,6) 118.6142 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.7273 estimate D2E/DX2 ! ! A7 A(2,5,7) 126.6584 estimate D2E/DX2 ! ! A8 A(2,5,8) 114.7273 estimate D2E/DX2 ! ! A9 A(7,5,8) 118.6143 estimate D2E/DX2 ! ! A10 A(5,7,9) 121.2155 estimate D2E/DX2 ! ! A11 A(5,7,10) 122.6646 estimate D2E/DX2 ! ! A12 A(9,7,10) 116.1199 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9927 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -0.0007 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0116 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.9964 estimate D2E/DX2 ! ! D5 D(1,2,5,7) -0.0123 estimate D2E/DX2 ! ! D6 D(1,2,5,8) 179.9963 estimate D2E/DX2 ! ! D7 D(6,2,5,7) 179.9954 estimate D2E/DX2 ! ! D8 D(6,2,5,8) 0.004 estimate D2E/DX2 ! ! D9 D(2,5,7,9) -179.9926 estimate D2E/DX2 ! ! D10 D(2,5,7,10) 0.0111 estimate D2E/DX2 ! ! D11 D(8,5,7,9) -0.0015 estimate D2E/DX2 ! ! D12 D(8,5,7,10) -179.9979 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 -1.527366 0.499130 0.000017 2 6 0 -0.739229 -0.559841 -0.000046 3 1 0 -2.595260 0.397378 0.000055 4 1 0 -1.148434 1.503159 -0.000034 5 6 0 0.739228 -0.559842 0.000048 6 1 0 -1.188897 -1.536260 -0.000048 7 6 0 1.527367 0.499129 -0.000016 8 1 0 1.188893 -1.536262 0.000035 9 1 0 2.595261 0.397376 -0.000056 10 1 0 1.148437 1.503159 0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320068 0.000000 3 H 1.072731 2.088329 0.000000 4 H 1.073156 2.103192 1.821004 0.000000 5 C 2.501773 1.478457 3.469161 2.796291 0.000000 6 H 2.063340 1.074986 2.390986 3.039688 2.161263 7 C 3.054733 2.501774 4.123882 2.857969 1.320069 8 H 3.394243 2.161262 4.249562 3.834211 1.074986 9 H 4.123883 3.469162 5.190521 3.903589 2.088331 10 H 2.857971 2.796293 3.903591 2.296871 2.103194 6 7 8 9 10 6 H 0.000000 7 C 3.394245 0.000000 8 H 2.377790 2.063342 0.000000 9 H 4.249565 1.072731 2.390989 0.000000 10 H 3.834214 1.073156 3.039690 1.821004 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527366 -0.499130 -0.000017 2 6 0 -0.739229 0.559841 0.000046 3 1 0 -2.595260 -0.397378 -0.000055 4 1 0 -1.148434 -1.503159 0.000034 5 6 0 0.739228 0.559842 -0.000048 6 1 0 -1.188897 1.536260 0.000048 7 6 0 1.527367 -0.499129 0.000016 8 1 0 1.188893 1.536262 -0.000035 9 1 0 2.595261 -0.397376 0.000056 10 1 0 1.148437 -1.503159 -0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8576737 5.7307622 4.5403491 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 70.1780512708 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=879868. SCF Done: E(RAM1) = 0.535064510512E-01 A.U. after 11 cycles Convg = 0.4320D-08 -V/T = 1.0040 ********************************************************************** 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 -- -1.33360 -1.14683 -0.88926 -0.70991 -0.62609 Alpha occ. eigenvalues -- -0.55168 -0.52349 -0.45333 -0.44279 -0.43789 Alpha occ. eigenvalues -- -0.35080 Alpha virt. eigenvalues -- 0.01975 0.08392 0.14268 0.15095 0.16304 Alpha virt. eigenvalues -- 0.17546 0.19029 0.19312 0.21007 0.21153 Alpha virt. eigenvalues -- 0.21961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.204346 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.133326 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.888333 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.890038 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133326 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.883957 7 C 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.204346 0.000000 0.000000 0.000000 8 H 0.000000 0.883956 0.000000 0.000000 9 H 0.000000 0.000000 0.888333 0.000000 10 H 0.000000 0.000000 0.000000 0.890038 Mulliken atomic charges: 1 1 C -0.204346 2 C -0.133326 3 H 0.111667 4 H 0.109962 5 C -0.133326 6 H 0.116043 7 C -0.204346 8 H 0.116044 9 H 0.111667 10 H 0.109962 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017283 2 C -0.017283 5 C -0.017283 7 C 0.017283 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= -0.0237 Z= 0.0000 Tot= 0.0237 N-N= 7.017805127078D+01 E-N=-1.118530649840D+02 KE=-1.346467875753D+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 0.003537303 0.004599617 -0.000006937 2 6 0.040698275 -0.001414962 0.000018191 3 1 -0.019595361 -0.000025685 -0.000000576 4 1 0.005254958 0.018428077 0.000003375 5 6 -0.040697401 -0.001413388 -0.000018949 6 1 -0.005598944 -0.021586925 -0.000001881 7 6 -0.003538273 0.004598281 0.000006486 8 1 0.005599206 -0.021586994 0.000002477 9 1 0.019595228 -0.000025822 0.000000642 10 1 -0.005254991 0.018427801 -0.000002827 ------------------------------------------------------------------- Cartesian Forces: Max 0.040698275 RMS 0.014001207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024902341 RMS 0.011646443 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01051 0.02134 0.02134 0.03146 0.03146 Eigenvalues --- 0.03146 0.03146 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34747 0.36607 0.36607 0.36834 0.36834 Eigenvalues --- 0.36887 0.36887 0.61914 0.61914 RFO step: Lambda=-1.10466756D-02 EMin= 1.05091999D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05254361 RMS(Int)= 0.00042366 Iteration 2 RMS(Cart)= 0.00118298 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49457 0.02490 0.00000 0.03952 0.03952 2.53408 R2 2.02717 0.01951 0.00000 0.05135 0.05135 2.07852 R3 2.02797 0.01910 0.00000 0.05034 0.05034 2.07831 R4 2.79388 -0.02430 0.00000 -0.06777 -0.06777 2.72611 R5 2.03143 0.02195 0.00000 0.05820 0.05820 2.08963 R6 2.49457 0.02490 0.00000 0.03951 0.03951 2.53408 R7 2.03143 0.02195 0.00000 0.05820 0.05820 2.08963 R8 2.02717 0.01951 0.00000 0.05135 0.05135 2.07852 R9 2.02797 0.01910 0.00000 0.05033 0.05033 2.07831 A1 2.11561 0.00140 0.00000 0.00820 0.00820 2.12381 A2 2.14090 0.00091 0.00000 0.00533 0.00533 2.14623 A3 2.02668 -0.00231 0.00000 -0.01353 -0.01353 2.01315 A4 2.21061 -0.00608 0.00000 -0.02633 -0.02633 2.18428 A5 2.07021 0.00705 0.00000 0.03659 0.03659 2.10679 A6 2.00237 -0.00096 0.00000 -0.01026 -0.01026 1.99211 A7 2.21061 -0.00608 0.00000 -0.02633 -0.02633 2.18428 A8 2.00237 -0.00096 0.00000 -0.01026 -0.01026 1.99211 A9 2.07021 0.00705 0.00000 0.03658 0.03658 2.10679 A10 2.11561 0.00140 0.00000 0.00820 0.00820 2.12381 A11 2.14090 0.00091 0.00000 0.00533 0.00533 2.14623 A12 2.02667 -0.00231 0.00000 -0.01353 -0.01353 2.01315 D1 -3.14147 0.00000 0.00000 -0.00009 -0.00009 -3.14155 D2 -0.00001 0.00000 0.00000 0.00003 0.00004 0.00002 D3 0.00020 -0.00001 0.00000 -0.00015 -0.00015 0.00006 D4 -3.14153 0.00000 0.00000 -0.00002 -0.00002 -3.14155 D5 -0.00021 0.00000 0.00000 0.00012 0.00012 -0.00009 D6 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14152 D7 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D8 0.00007 0.00000 0.00000 -0.00013 -0.00013 -0.00006 D9 -3.14146 0.00000 0.00000 -0.00010 -0.00010 -3.14156 D10 0.00019 -0.00001 0.00000 -0.00014 -0.00014 0.00005 D11 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00002 D12 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 Item Value Threshold Converged? Maximum Force 0.024902 0.000450 NO RMS Force 0.011646 0.000300 NO Maximum Displacement 0.122766 0.001800 NO RMS Displacement 0.053396 0.001200 NO Predicted change in Energy=-5.687179D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493325 0.510291 0.000017 2 6 0 -0.721298 -0.586157 -0.000018 3 1 0 -2.591219 0.443818 0.000030 4 1 0 -1.083471 1.530861 0.000022 5 6 0 0.721297 -0.586158 0.000012 6 1 0 -1.173521 -1.595244 -0.000059 7 6 0 1.493325 0.510289 -0.000021 8 1 0 1.173520 -1.595246 0.000051 9 1 0 2.591220 0.443814 -0.000026 10 1 0 1.083472 1.530859 -0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340979 0.000000 3 H 1.099905 2.134820 0.000000 4 H 1.099792 2.147774 1.858754 0.000000 5 C 2.471184 1.442595 3.468950 2.781898 0.000000 6 H 2.129684 1.105786 2.483474 3.127402 2.146763 7 C 2.986650 2.471184 4.085086 2.771542 1.340978 8 H 3.397844 2.146764 4.281476 3.855716 1.105786 9 H 4.085085 3.468950 5.182439 3.832104 2.134819 10 H 2.771542 2.781897 3.832103 2.166943 2.147773 6 7 8 9 10 6 H 0.000000 7 C 3.397844 0.000000 8 H 2.347041 2.129683 0.000000 9 H 4.281476 1.099905 2.483473 0.000000 10 H 3.855715 1.099792 3.127401 1.858754 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493325 -0.515341 -0.000020 2 6 0 -0.721297 0.581106 0.000016 3 1 0 -2.591220 -0.448867 -0.000032 4 1 0 -1.083472 -1.535911 -0.000024 5 6 0 0.721298 0.581106 -0.000014 6 1 0 -1.173520 1.590194 0.000057 7 6 0 1.493325 -0.515342 0.000019 8 1 0 1.173521 1.590193 -0.000053 9 1 0 2.591219 -0.448868 0.000023 10 1 0 1.083471 -1.535911 0.000025 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4399964 5.9678970 4.6192171 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 70.0282798208 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=879868. SCF Done: E(RAM1) = 0.490345889449E-01 A.U. after 11 cycles Convg = 0.2259D-08 -V/T = 1.0037 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 0.001919618 -0.006388777 -0.000001785 2 6 -0.009149975 0.006194242 0.000002674 3 1 0.001822491 0.000467170 -0.000000703 4 1 -0.001085519 -0.001696852 0.000001389 5 6 0.009149505 0.006193891 -0.000002875 6 1 -0.001519682 0.001424159 0.000000577 7 6 -0.001919221 -0.006388326 0.000002179 8 1 0.001519697 0.001424068 -0.000000466 9 1 -0.001822416 0.000467196 0.000000414 10 1 0.001085502 -0.001696771 -0.000001404 ------------------------------------------------------------------- Cartesian Forces: Max 0.009149975 RMS 0.003449798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008013067 RMS 0.002668995 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= -4.47D-03 DEPred=-5.69D-03 R= 7.86D-01 SS= 1.41D+00 RLast= 1.72D-01 DXNew= 5.0454D-01 5.1669D-01 Trust test= 7.86D-01 RLast= 1.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01051 0.02161 0.02161 0.03146 0.03146 Eigenvalues --- 0.03146 0.03146 0.15927 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16354 0.22000 0.22449 Eigenvalues --- 0.34538 0.36563 0.36607 0.36834 0.36862 Eigenvalues --- 0.36887 0.39432 0.61914 0.68262 RFO step: Lambda=-1.72653614D-04 EMin= 1.05091999D-02 Quartic linear search produced a step of -0.15590. Iteration 1 RMS(Cart)= 0.01599208 RMS(Int)= 0.00004228 Iteration 2 RMS(Cart)= 0.00007106 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53408 -0.00776 -0.00616 -0.00378 -0.00994 2.52414 R2 2.07852 -0.00185 -0.00801 0.00461 -0.00339 2.07513 R3 2.07831 -0.00198 -0.00785 0.00413 -0.00372 2.07459 R4 2.72611 0.00801 0.01057 0.00779 0.01835 2.74446 R5 2.08963 -0.00068 -0.00907 0.00846 -0.00062 2.08902 R6 2.53408 -0.00776 -0.00616 -0.00378 -0.00994 2.52414 R7 2.08963 -0.00068 -0.00907 0.00846 -0.00062 2.08902 R8 2.07852 -0.00185 -0.00801 0.00461 -0.00339 2.07513 R9 2.07831 -0.00198 -0.00785 0.00413 -0.00372 2.07459 A1 2.12381 0.00023 -0.00128 0.00265 0.00137 2.12518 A2 2.14623 0.00027 -0.00083 0.00236 0.00153 2.14776 A3 2.01315 -0.00051 0.00211 -0.00500 -0.00290 2.01025 A4 2.18428 0.00239 0.00410 0.00464 0.00875 2.19303 A5 2.10679 -0.00325 -0.00570 -0.00912 -0.01482 2.09197 A6 1.99211 0.00086 0.00160 0.00448 0.00608 1.99819 A7 2.18428 0.00239 0.00410 0.00464 0.00875 2.19303 A8 1.99211 0.00086 0.00160 0.00448 0.00608 1.99819 A9 2.10679 -0.00325 -0.00570 -0.00912 -0.01482 2.09197 A10 2.12381 0.00023 -0.00128 0.00265 0.00137 2.12518 A11 2.14623 0.00027 -0.00083 0.00236 0.00153 2.14776 A12 2.01315 -0.00051 0.00211 -0.00500 -0.00290 2.01025 D1 -3.14155 0.00000 0.00001 -0.00004 -0.00003 -3.14158 D2 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 D3 0.00006 0.00000 0.00002 -0.00007 -0.00004 0.00001 D4 -3.14155 0.00000 0.00000 -0.00003 -0.00002 -3.14158 D5 -0.00009 0.00000 -0.00002 0.00004 0.00002 -0.00008 D6 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D7 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D8 -0.00006 0.00000 0.00002 -0.00004 -0.00002 -0.00008 D9 -3.14156 0.00000 0.00002 -0.00003 -0.00002 -3.14158 D10 0.00005 0.00000 0.00002 -0.00007 -0.00004 0.00001 D11 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 D12 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 Item Value Threshold Converged? Maximum Force 0.008013 0.000450 NO RMS Force 0.002669 0.000300 NO Maximum Displacement 0.042652 0.001800 NO RMS Displacement 0.015954 0.001200 NO Predicted change in Energy=-2.379346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504676 0.506381 0.000019 2 6 0 -0.726154 -0.578999 -0.000013 3 1 0 -2.600260 0.431932 0.000014 4 1 0 -1.106041 1.529275 0.000052 5 6 0 0.726153 -0.579000 0.000008 6 1 0 -1.184367 -1.585022 -0.000060 7 6 0 1.504676 0.506379 -0.000021 8 1 0 1.184365 -1.585024 0.000053 9 1 0 2.600260 0.431929 -0.000015 10 1 0 1.106043 1.529274 -0.000055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335720 0.000000 3 H 1.098110 2.129379 0.000000 4 H 1.097826 2.142227 1.853875 0.000000 5 C 2.480857 1.452307 3.476638 2.793163 0.000000 6 H 2.115790 1.105460 2.464317 3.115282 2.159206 7 C 3.009352 2.480857 4.105611 2.803955 1.335720 8 H 3.406599 2.159206 4.288531 3.865853 1.105460 9 H 4.105611 3.476638 5.200520 3.865338 2.129379 10 H 2.803955 2.793163 3.865338 2.212084 2.142227 6 7 8 9 10 6 H 0.000000 7 C 3.406599 0.000000 8 H 2.368732 2.115790 0.000000 9 H 4.288531 1.098110 2.464317 0.000000 10 H 3.865853 1.097826 3.115282 1.853875 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504676 -0.510349 -0.000020 2 6 0 -0.726154 0.575031 0.000011 3 1 0 -2.600260 -0.435900 -0.000016 4 1 0 -1.106042 -1.533244 -0.000054 5 6 0 0.726154 0.575031 -0.000010 6 1 0 -1.184366 1.581054 0.000058 7 6 0 1.504676 -0.510349 0.000019 8 1 0 1.184366 1.581054 -0.000055 9 1 0 2.600260 -0.435900 0.000013 10 1 0 1.106042 -1.533244 0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7668392 5.8823749 4.5839376 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 69.9805504274 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=879868. SCF Done: E(RAM1) = 0.488088779100E-01 A.U. after 10 cycles Convg = 0.3345D-08 -V/T = 1.0036 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 0.000754119 -0.001065775 0.000000044 2 6 0.001967627 0.000640365 -0.000000116 3 1 0.000302400 0.000311728 -0.000000380 4 1 -0.000305176 -0.000135204 0.000000379 5 6 -0.001967639 0.000640388 0.000000065 6 1 0.000157552 0.000248885 0.000000497 7 6 -0.000754102 -0.001065785 -0.000000138 8 1 -0.000157536 0.000248886 -0.000000422 9 1 -0.000302413 0.000311721 0.000000356 10 1 0.000305169 -0.000135209 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001967639 RMS 0.000651820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002876523 RMS 0.000603030 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.26D-04 DEPred=-2.38D-04 R= 9.49D-01 SS= 1.41D+00 RLast= 3.57D-02 DXNew= 8.4853D-01 1.0722D-01 Trust test= 9.49D-01 RLast= 3.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01051 0.02149 0.02149 0.03146 0.03146 Eigenvalues --- 0.03146 0.03146 0.15263 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16389 0.22000 0.22390 Eigenvalues --- 0.36034 0.36607 0.36627 0.36834 0.36863 Eigenvalues --- 0.36887 0.46613 0.61486 0.61914 RFO step: Lambda=-2.67989149D-05 EMin= 1.05091999D-02 Quartic linear search produced a step of -0.05796. Iteration 1 RMS(Cart)= 0.00254004 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52414 -0.00116 0.00058 -0.00300 -0.00242 2.52172 R2 2.07513 -0.00032 0.00020 -0.00120 -0.00101 2.07412 R3 2.07459 -0.00024 0.00022 -0.00103 -0.00081 2.07378 R4 2.74446 -0.00288 -0.00106 -0.00544 -0.00650 2.73796 R5 2.08902 -0.00029 0.00004 -0.00076 -0.00073 2.08829 R6 2.52414 -0.00116 0.00058 -0.00300 -0.00242 2.52172 R7 2.08902 -0.00029 0.00004 -0.00076 -0.00073 2.08829 R8 2.07513 -0.00032 0.00020 -0.00120 -0.00101 2.07412 R9 2.07459 -0.00024 0.00022 -0.00103 -0.00081 2.07378 A1 2.12518 0.00024 -0.00008 0.00158 0.00150 2.12668 A2 2.14776 0.00012 -0.00009 0.00093 0.00084 2.14860 A3 2.01025 -0.00036 0.00017 -0.00251 -0.00235 2.00791 A4 2.19303 -0.00020 -0.00051 0.00023 -0.00028 2.19275 A5 2.09197 0.00014 0.00086 -0.00118 -0.00032 2.09164 A6 1.99819 0.00006 -0.00035 0.00095 0.00060 1.99879 A7 2.19303 -0.00020 -0.00051 0.00023 -0.00028 2.19275 A8 1.99819 0.00006 -0.00035 0.00095 0.00060 1.99879 A9 2.09197 0.00014 0.00086 -0.00118 -0.00033 2.09164 A10 2.12518 0.00024 -0.00008 0.00158 0.00150 2.12668 A11 2.14776 0.00012 -0.00009 0.00093 0.00084 2.14860 A12 2.01025 -0.00036 0.00017 -0.00251 -0.00235 2.00791 D1 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D2 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D4 -3.14158 0.00000 0.00000 -0.00002 -0.00001 -3.14159 D5 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D6 3.14152 0.00000 0.00000 0.00000 0.00000 3.14151 D7 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D8 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D9 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.002877 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.005985 0.001800 NO RMS Displacement 0.002540 0.001200 NO Predicted change in Energy=-1.425356D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501910 0.505563 0.000020 2 6 0 -0.724434 -0.578989 -0.000013 3 1 0 -2.597093 0.433099 0.000007 4 1 0 -1.104010 1.528281 0.000065 5 6 0 0.724434 -0.578990 0.000007 6 1 0 -1.183091 -1.584386 -0.000058 7 6 0 1.501910 0.505561 -0.000023 8 1 0 1.183089 -1.584388 0.000052 9 1 0 2.597093 0.433096 -0.000009 10 1 0 1.104011 1.528280 -0.000067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334436 0.000000 3 H 1.097578 2.128655 0.000000 4 H 1.097396 2.141183 1.851681 0.000000 5 C 2.476461 1.448868 3.472299 2.789945 0.000000 6 H 2.114127 1.105074 2.463665 3.113672 2.156264 7 C 3.003820 2.476461 4.099643 2.799424 1.334436 8 H 3.402515 2.156263 4.284860 3.862580 1.105074 9 H 4.099643 3.472299 5.194186 3.859740 2.128655 10 H 2.799424 2.789945 3.859740 2.208021 2.141183 6 7 8 9 10 6 H 0.000000 7 C 3.402515 0.000000 8 H 2.366180 2.114127 0.000000 9 H 4.284860 1.097578 2.463665 0.000000 10 H 3.862580 1.097396 3.113672 1.851681 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501910 -0.509800 -0.000022 2 6 0 -0.724434 0.574751 0.000011 3 1 0 -2.597093 -0.437336 -0.000009 4 1 0 -1.104010 -1.532519 -0.000067 5 6 0 0.724434 0.574751 -0.000009 6 1 0 -1.183090 1.580149 0.000056 7 6 0 1.501910 -0.509800 0.000021 8 1 0 1.183090 1.580149 -0.000054 9 1 0 2.597093 -0.437336 0.000007 10 1 0 1.104010 -1.532519 0.000065 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7915910 5.9035251 4.5979826 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 70.0257840703 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=879868. SCF Done: E(RAM1) = 0.487999192037E-01 A.U. after 9 cycles Convg = 0.3563D-08 -V/T = 1.0036 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 -0.000563488 0.000500019 0.000000156 2 6 0.000001681 -0.000721014 -0.000000198 3 1 -0.000141896 0.000153834 -0.000000122 4 1 -0.000081586 0.000216704 0.000000071 5 6 -0.000001667 -0.000720996 0.000000202 6 1 -0.000085195 -0.000149539 0.000000123 7 6 0.000563480 0.000500001 -0.000000149 8 1 0.000085199 -0.000149534 -0.000000120 9 1 0.000141889 0.000153829 0.000000097 10 1 0.000081584 0.000216698 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721014 RMS 0.000284536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001166045 RMS 0.000343600 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.96D-06 DEPred=-1.43D-05 R= 6.29D-01 SS= 1.41D+00 RLast= 8.74D-03 DXNew= 8.4853D-01 2.6230D-02 Trust test= 6.29D-01 RLast= 8.74D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01051 0.02148 0.02148 0.03146 0.03146 Eigenvalues --- 0.03146 0.03146 0.13127 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16453 0.22000 0.22119 Eigenvalues --- 0.35917 0.36607 0.36821 0.36834 0.36887 Eigenvalues --- 0.37027 0.53594 0.61914 0.85356 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.39394367D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72734 0.27266 Iteration 1 RMS(Cart)= 0.00143542 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52172 0.00117 0.00066 0.00056 0.00122 2.52294 R2 2.07412 0.00013 0.00027 -0.00007 0.00020 2.07432 R3 2.07378 0.00017 0.00022 0.00008 0.00030 2.07407 R4 2.73796 0.00087 0.00177 -0.00066 0.00111 2.73907 R5 2.08829 0.00017 0.00020 0.00009 0.00028 2.08857 R6 2.52172 0.00117 0.00066 0.00056 0.00122 2.52294 R7 2.08829 0.00017 0.00020 0.00009 0.00028 2.08857 R8 2.07412 0.00013 0.00027 -0.00007 0.00020 2.07432 R9 2.07378 0.00017 0.00022 0.00008 0.00030 2.07407 A1 2.12668 0.00012 -0.00041 0.00105 0.00064 2.12732 A2 2.14860 0.00010 -0.00023 0.00074 0.00051 2.14911 A3 2.00791 -0.00022 0.00064 -0.00179 -0.00115 2.00676 A4 2.19275 0.00020 0.00008 0.00049 0.00057 2.19332 A5 2.09164 -0.00012 0.00009 -0.00041 -0.00033 2.09132 A6 1.99879 -0.00008 -0.00016 -0.00008 -0.00024 1.99855 A7 2.19275 0.00020 0.00008 0.00049 0.00057 2.19332 A8 1.99879 -0.00008 -0.00016 -0.00008 -0.00024 1.99855 A9 2.09164 -0.00012 0.00009 -0.00041 -0.00033 2.09132 A10 2.12668 0.00012 -0.00041 0.00105 0.00064 2.12732 A11 2.14860 0.00010 -0.00023 0.00074 0.00051 2.14911 A12 2.00791 -0.00022 0.00064 -0.00179 -0.00115 2.00676 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D5 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D6 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D7 3.14152 0.00000 0.00000 0.00000 0.00000 3.14151 D8 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 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 -0.00001 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001166 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.004392 0.001800 NO RMS Displacement 0.001436 0.001200 NO Predicted change in Energy=-2.578241D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503192 0.505516 0.000021 2 6 0 -0.724728 -0.579119 -0.000013 3 1 0 -2.598486 0.433127 0.000005 4 1 0 -1.106334 1.528807 0.000068 5 6 0 0.724727 -0.579120 0.000008 6 1 0 -1.183205 -1.584763 -0.000058 7 6 0 1.503192 0.505514 -0.000024 8 1 0 1.183203 -1.584765 0.000052 9 1 0 2.598486 0.433124 -0.000007 10 1 0 1.106336 1.528806 -0.000070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335080 0.000000 3 H 1.097683 2.129698 0.000000 4 H 1.097553 2.142190 1.851225 0.000000 5 C 2.477914 1.449454 3.473958 2.792157 0.000000 6 H 2.114629 1.105225 2.464731 3.114519 2.156739 7 C 3.006384 2.477914 4.102316 2.802990 1.335080 8 H 3.403820 2.156739 4.286381 3.864752 1.105225 9 H 4.102316 3.473958 5.196972 3.863446 2.129698 10 H 2.802990 2.792157 3.863446 2.212669 2.142190 6 7 8 9 10 6 H 0.000000 7 C 3.403820 0.000000 8 H 2.366409 2.114629 0.000000 9 H 4.286381 1.097683 2.464731 0.000000 10 H 3.864752 1.097553 3.114519 1.851225 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503192 -0.509812 -0.000023 2 6 0 -0.724727 0.574822 0.000011 3 1 0 -2.598486 -0.437423 -0.000007 4 1 0 -1.106335 -1.533104 -0.000070 5 6 0 0.724727 0.574822 -0.000010 6 1 0 -1.183204 1.580466 0.000056 7 6 0 1.503192 -0.509812 0.000022 8 1 0 1.183204 1.580466 -0.000054 9 1 0 2.598486 -0.437423 0.000005 10 1 0 1.106335 -1.533104 0.000068 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7847223 5.8947008 4.5922927 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 70.0078955912 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=879868. SCF Done: E(RAM1) = 0.487972409262E-01 A.U. after 8 cycles Convg = 0.3285D-08 -V/T = 1.0036 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 0.000042163 -0.000083668 0.000000009 2 6 -0.000002249 0.000013471 0.000000028 3 1 -0.000031802 0.000040236 -0.000000032 4 1 -0.000008728 0.000053121 0.000000031 5 6 0.000002247 0.000013471 -0.000000034 6 1 -0.000023223 -0.000023160 0.000000009 7 6 -0.000042161 -0.000083666 -0.000000008 8 1 0.000023224 -0.000023160 -0.000000003 9 1 0.000031802 0.000040235 0.000000024 10 1 0.000008727 0.000053120 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083668 RMS 0.000032216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000048116 RMS 0.000025767 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= -2.68D-06 DEPred=-2.58D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 3.09D-03 DXNew= 8.4853D-01 9.2741D-03 Trust test= 1.04D+00 RLast= 3.09D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01051 0.02148 0.02148 0.03146 0.03146 Eigenvalues --- 0.03146 0.03146 0.11644 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16447 0.22000 0.22766 Eigenvalues --- 0.36396 0.36607 0.36822 0.36834 0.36887 Eigenvalues --- 0.37696 0.53231 0.61914 0.86178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.83609069D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09124 -0.06799 -0.02324 Iteration 1 RMS(Cart)= 0.00031268 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52294 0.00001 0.00005 -0.00006 0.00000 2.52293 R2 2.07432 0.00003 -0.00001 0.00008 0.00008 2.07440 R3 2.07407 0.00005 0.00001 0.00013 0.00013 2.07421 R4 2.73907 0.00002 -0.00005 0.00010 0.00005 2.73912 R5 2.08857 0.00003 0.00001 0.00009 0.00010 2.08867 R6 2.52294 0.00001 0.00005 -0.00006 0.00000 2.52293 R7 2.08857 0.00003 0.00001 0.00009 0.00010 2.08867 R8 2.07432 0.00003 -0.00001 0.00008 0.00008 2.07440 R9 2.07407 0.00005 0.00001 0.00013 0.00013 2.07421 A1 2.12732 0.00004 0.00009 0.00023 0.00032 2.12764 A2 2.14911 0.00001 0.00007 0.00003 0.00009 2.14920 A3 2.00676 -0.00005 -0.00016 -0.00025 -0.00041 2.00635 A4 2.19332 -0.00004 0.00005 -0.00021 -0.00017 2.19315 A5 2.09132 0.00001 -0.00004 0.00001 -0.00003 2.09129 A6 1.99855 0.00003 -0.00001 0.00021 0.00020 1.99875 A7 2.19332 -0.00004 0.00005 -0.00021 -0.00017 2.19315 A8 1.99855 0.00003 -0.00001 0.00021 0.00020 1.99875 A9 2.09132 0.00001 -0.00004 0.00001 -0.00003 2.09129 A10 2.12732 0.00004 0.00009 0.00023 0.00032 2.12764 A11 2.14911 0.00001 0.00007 0.00003 0.00009 2.14920 A12 2.00676 -0.00005 -0.00016 -0.00025 -0.00041 2.00635 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D6 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D7 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D8 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 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 0.000048 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000872 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-5.676781D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3351 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0976 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4495 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1052 -DE/DX = 0.0 ! ! R6 R(5,7) 1.3351 -DE/DX = 0.0 ! ! R7 R(5,8) 1.1052 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8866 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1347 -DE/DX = 0.0 ! ! A3 A(3,1,4) 114.9787 -DE/DX = 0.0 ! ! A4 A(1,2,5) 125.6678 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.8238 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.5084 -DE/DX = 0.0 ! ! A7 A(2,5,7) 125.6678 -DE/DX = 0.0 ! ! A8 A(2,5,8) 114.5084 -DE/DX = 0.0 ! ! A9 A(7,5,8) 119.8238 -DE/DX = 0.0 ! ! A10 A(5,7,9) 121.8866 -DE/DX = 0.0 ! ! A11 A(5,7,10) 123.1347 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.9787 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.9999 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 179.9999 -DE/DX = 0.0 ! ! D5 D(1,2,5,7) -0.0047 -DE/DX = 0.0 ! ! D6 D(1,2,5,8) 179.9955 -DE/DX = 0.0 ! ! D7 D(6,2,5,7) 179.9955 -DE/DX = 0.0 ! ! D8 D(6,2,5,8) -0.0043 -DE/DX = 0.0 ! ! D9 D(2,5,7,9) -179.9999 -DE/DX = 0.0 ! ! D10 D(2,5,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,5,7,9) -0.0001 -DE/DX = 0.0 ! ! D12 D(8,5,7,10) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503192 0.505516 0.000021 2 6 0 -0.724728 -0.579119 -0.000013 3 1 0 -2.598486 0.433127 0.000005 4 1 0 -1.106334 1.528807 0.000068 5 6 0 0.724727 -0.579120 0.000008 6 1 0 -1.183205 -1.584763 -0.000058 7 6 0 1.503192 0.505514 -0.000024 8 1 0 1.183203 -1.584765 0.000052 9 1 0 2.598486 0.433124 -0.000007 10 1 0 1.106336 1.528806 -0.000070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335080 0.000000 3 H 1.097683 2.129698 0.000000 4 H 1.097553 2.142190 1.851225 0.000000 5 C 2.477914 1.449454 3.473958 2.792157 0.000000 6 H 2.114629 1.105225 2.464731 3.114519 2.156739 7 C 3.006384 2.477914 4.102316 2.802990 1.335080 8 H 3.403820 2.156739 4.286381 3.864752 1.105225 9 H 4.102316 3.473958 5.196972 3.863446 2.129698 10 H 2.802990 2.792157 3.863446 2.212669 2.142190 6 7 8 9 10 6 H 0.000000 7 C 3.403820 0.000000 8 H 2.366409 2.114629 0.000000 9 H 4.286381 1.097683 2.464731 0.000000 10 H 3.864752 1.097553 3.114519 1.851225 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503192 -0.509812 -0.000023 2 6 0 -0.724727 0.574822 0.000011 3 1 0 -2.598486 -0.437423 -0.000007 4 1 0 -1.106335 -1.533104 -0.000070 5 6 0 0.724727 0.574822 -0.000010 6 1 0 -1.183204 1.580466 0.000056 7 6 0 1.503192 -0.509812 0.000022 8 1 0 1.183204 1.580466 -0.000054 9 1 0 2.598486 -0.437423 0.000005 10 1 0 1.106335 -1.533104 0.000068 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7847223 5.8947008 4.5922927 ********************************************************************** 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 -- -1.32735 -1.12534 -0.88835 -0.70103 -0.61969 Alpha occ. eigenvalues -- -0.55137 -0.51395 -0.44834 -0.44171 -0.43757 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01707 0.08501 0.14491 0.14523 0.15735 Alpha virt. eigenvalues -- 0.16931 0.18711 0.18933 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207960 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136359 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887327 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887994 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136359 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.880359 7 C 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.207960 0.000000 0.000000 0.000000 8 H 0.000000 0.880359 0.000000 0.000000 9 H 0.000000 0.000000 0.887327 0.000000 10 H 0.000000 0.000000 0.000000 0.887994 Mulliken atomic charges: 1 1 C -0.207960 2 C -0.136359 3 H 0.112673 4 H 0.112006 5 C -0.136359 6 H 0.119641 7 C -0.207960 8 H 0.119641 9 H 0.112673 10 H 0.112006 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016719 2 C -0.016719 5 C -0.016719 7 C 0.016719 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= -0.0413 Z= 0.0000 Tot= 0.0413 N-N= 7.000789559117D+01 E-N=-1.117220291952D+02 KE=-1.339914947280D+01 1|1|UNPC-CHWS-LAP72|FOpt|RAM1|ZDO|C4H6|ECM10|04-Dec-2012|0||# opt am1 geom=connectivity||cis-butadiene AM1l opt||0,1|C,-1.5031916355,0.50551 5517,0.0000210155|C,-0.7247276189,-0.5791193913,-0.0000128523|H,-2.598 4856076,0.4331271927,0.0000045915|H,-1.1063336908,1.5288073998,0.00006 84523|C,0.7247268172,-0.5791203047,0.0000079604|H,-1.1832054556,-1.584 7632497,-0.0000582541|C,1.5031921932,0.5055136265,-0.0000240907|H,1.18 32033853,-1.5847647412,0.0000517489|H,2.5984860756,0.4331239408,-0.000 0074193|H,1.1063355372,1.5288060102,-0.0000701523||Version=EM64W-G09Re vC.01|State=1-A|HF=0.0487972|RMSD=3.285e-009|RMSF=3.222e-005|Dipole=0. ,0.0162454,0.|PG=C01 [X(C4H6)]||@ "IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981 Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 04 01:20:31 2012.