Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5680. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr 3 TS Comp Lab\Exercise 1\Butadiene cis min.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=3900000,71=1,75=-5/1,2,3; 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=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=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=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.84817 0.6631 0.00003 C -4.06371 -0.1615 -0.00003 C -1.61761 0.14593 0.00024 H -3.00716 1.74504 -0.00023 H -1.40943 -0.91453 -0.00012 H -0.72317 0.75218 0.00113 H -4.93166 0.20358 -0.00001 C -3.84063 -1.68526 -0.00013 H -2.84626 -2.08038 -0.00016 H -4.68001 -2.34884 -0.00018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4688 estimate D2E/DX2 ! ! R2 R(1,3) 1.3348 estimate D2E/DX2 ! ! R3 R(1,4) 1.0936 estimate D2E/DX2 ! ! R4 R(2,7) 0.9416 estimate D2E/DX2 ! ! R5 R(2,8) 1.54 estimate D2E/DX2 ! ! R6 R(3,5) 1.0807 estimate D2E/DX2 ! ! R7 R(3,6) 1.0805 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 123.0525 estimate D2E/DX2 ! ! A2 A(2,1,4) 115.7922 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.1554 estimate D2E/DX2 ! ! A4 A(1,2,7) 123.0354 estimate D2E/DX2 ! ! A5 A(1,2,8) 115.823 estimate D2E/DX2 ! ! A6 A(7,2,8) 121.1416 estimate D2E/DX2 ! ! A7 A(1,3,5) 123.9022 estimate D2E/DX2 ! ! A8 A(1,3,6) 123.0752 estimate D2E/DX2 ! ! A9 A(5,3,6) 113.0226 estimate D2E/DX2 ! ! A10 A(2,8,9) 120.0 estimate D2E/DX2 ! ! A11 A(2,8,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,8,10) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,7) 179.9876 estimate D2E/DX2 ! ! D2 D(3,1,2,8) -0.0126 estimate D2E/DX2 ! ! D3 D(4,1,2,7) -0.0191 estimate D2E/DX2 ! ! D4 D(4,1,2,8) 179.9806 estimate D2E/DX2 ! ! D5 D(2,1,3,5) 0.0324 estimate D2E/DX2 ! ! D6 D(2,1,3,6) -179.9464 estimate D2E/DX2 ! ! D7 D(4,1,3,5) -179.9605 estimate D2E/DX2 ! ! D8 D(4,1,3,6) 0.0607 estimate D2E/DX2 ! ! D9 D(1,2,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,2,8,9) 179.9998 estimate D2E/DX2 ! ! D12 D(7,2,8,10) -0.0002 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848167 0.663096 0.000026 2 6 0 -4.063710 -0.161498 -0.000030 3 6 0 -1.617608 0.145929 0.000238 4 1 0 -3.007160 1.745043 -0.000234 5 1 0 -1.409427 -0.914530 -0.000122 6 1 0 -0.723167 0.752176 0.001126 7 1 0 -4.931656 0.203578 -0.000009 8 6 0 -3.840631 -1.685255 -0.000133 9 1 0 -2.846260 -2.080382 -0.000159 10 1 0 -4.680007 -2.348843 -0.000178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468843 0.000000 3 C 1.334817 2.465345 0.000000 4 H 1.093567 2.179724 2.118495 0.000000 5 H 2.135153 2.759035 1.080700 3.102592 0.000000 6 H 2.126867 3.463240 1.080537 2.490464 1.802460 7 H 2.133561 0.941600 3.314549 2.465725 3.695438 8 C 2.549459 1.540000 2.880116 3.530102 2.550446 9 H 2.743479 2.272510 2.542842 3.828807 1.850324 10 H 3.525254 2.272510 3.949959 4.422479 3.571267 6 7 8 9 10 6 H 0.000000 7 H 4.244095 0.000000 8 C 3.957229 2.181290 0.000000 9 H 3.539902 3.092790 1.070000 0.000000 10 H 5.027216 2.564796 1.070000 1.853294 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 0.777977 0.599222 -0.000008 2 6 0 -0.683477 0.746363 -0.000064 3 6 0 1.390257 -0.586885 0.000204 4 1 0 1.350038 1.531228 -0.000268 5 1 0 0.869715 -1.533958 -0.000156 6 1 0 2.465316 -0.695555 0.001092 7 1 0 -1.115140 1.583190 -0.000043 8 6 0 -1.489781 -0.565686 -0.000167 9 1 0 -0.980408 -1.506664 -0.000194 10 1 0 -2.559378 -0.536328 -0.000212 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2673289 6.2980126 4.6148220 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5316034502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.945971586131E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0072 ********************************************************************** 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 -- -1.02568 -0.90521 -0.81779 -0.68926 -0.61989 Alpha occ. eigenvalues -- -0.54759 -0.50303 -0.47829 -0.44296 -0.42493 Alpha occ. eigenvalues -- -0.32892 Alpha virt. eigenvalues -- -0.00779 0.06292 0.15679 0.16666 0.20079 Alpha virt. eigenvalues -- 0.21534 0.22393 0.22792 0.23206 0.24159 Alpha virt. eigenvalues -- 0.26213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.114449 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112955 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.328795 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859490 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847358 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851617 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 0.878039 0.000000 0.000000 0.000000 8 C 0.000000 4.293201 0.000000 0.000000 9 H 0.000000 0.000000 0.854334 0.000000 10 H 0.000000 0.000000 0.000000 0.859764 Mulliken charges: 1 1 C -0.114449 2 C -0.112955 3 C -0.328795 4 H 0.140510 5 H 0.152642 6 H 0.148383 7 H 0.121961 8 C -0.293201 9 H 0.145666 10 H 0.140236 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026062 2 C 0.009006 3 C -0.027769 8 C -0.007298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0647 Y= -0.1114 Z= 0.0001 Tot= 0.1288 N-N= 7.053160345015D+01 E-N=-1.142465690736D+02 KE=-1.306030165781D+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 -0.012029741 -0.004496896 -0.000014011 2 6 0.103216572 -0.175047524 -0.000028291 3 6 0.006869899 0.004463744 0.000027214 4 1 -0.000725855 -0.000561972 0.000019840 5 1 0.000692606 -0.000646847 0.000009235 6 1 0.000020697 0.000089101 -0.000027425 7 1 -0.067695272 0.026924392 0.000002374 8 6 -0.029856679 0.145266460 0.000010649 9 1 -0.003090625 0.000724080 -0.000000289 10 1 0.002598398 0.003285462 0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.175047524 RMS 0.047908965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.152097773 RMS 0.029753897 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00717 0.01178 0.02110 Eigenvalues --- 0.02951 0.02951 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.34404 0.35879 0.35910 0.35929 Eigenvalues --- 0.37230 0.37230 0.58382 0.59627 RFO step: Lambda=-7.47110581D-02 EMin= 2.36824059D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.673 Iteration 1 RMS(Cart)= 0.05941472 RMS(Int)= 0.01488858 Iteration 2 RMS(Cart)= 0.02046888 RMS(Int)= 0.00006134 Iteration 3 RMS(Cart)= 0.00009116 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77571 -0.00493 0.00000 -0.00765 -0.00765 2.76806 R2 2.52244 0.00548 0.00000 0.00560 0.00560 2.52804 R3 2.06654 -0.00045 0.00000 -0.00072 -0.00072 2.06582 R4 1.77937 0.07284 0.00000 0.07305 0.07305 1.85241 R5 2.91018 -0.15210 0.00000 -0.28437 -0.28437 2.62581 R6 2.04223 0.00077 0.00000 0.00119 0.00119 2.04342 R7 2.04192 0.00007 0.00000 0.00010 0.00010 2.04202 R8 2.02201 -0.00314 0.00000 -0.00473 -0.00473 2.01728 R9 2.02201 -0.00408 0.00000 -0.00614 -0.00614 2.01587 A1 2.14767 0.01239 0.00000 0.02828 0.02828 2.17595 A2 2.02095 -0.00702 0.00000 -0.01651 -0.01651 2.00444 A3 2.11456 -0.00537 0.00000 -0.01177 -0.01177 2.10279 A4 2.14737 -0.00743 0.00000 -0.01621 -0.01621 2.13116 A5 2.02149 0.01739 0.00000 0.03971 0.03971 2.06121 A6 2.11432 -0.00997 0.00000 -0.02350 -0.02350 2.09082 A7 2.16250 0.00080 0.00000 0.00229 0.00229 2.16479 A8 2.14807 -0.00046 0.00000 -0.00133 -0.00133 2.14674 A9 1.97262 -0.00034 0.00000 -0.00096 -0.00096 1.97165 A10 2.09440 0.00128 0.00000 0.00368 0.00368 2.09807 A11 2.09440 -0.00162 0.00000 -0.00464 -0.00464 2.08976 A12 2.09440 0.00034 0.00000 0.00096 0.00096 2.09536 D1 3.14138 0.00000 0.00000 -0.00001 -0.00001 3.14137 D2 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D3 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D4 3.14125 0.00000 0.00000 0.00001 0.00001 3.14127 D5 0.00057 -0.00001 0.00000 -0.00004 -0.00004 0.00052 D6 -3.14066 -0.00002 0.00000 -0.00015 -0.00015 -3.14080 D7 -3.14090 -0.00001 0.00000 -0.00006 -0.00006 -3.14096 D8 0.00106 -0.00002 0.00000 -0.00016 -0.00016 0.00090 D9 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D10 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.152098 0.000450 NO RMS Force 0.029754 0.000300 NO Maximum Displacement 0.175347 0.001800 NO RMS Displacement 0.071953 0.001200 NO Predicted change in Energy=-3.672033D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.841692 0.606465 0.000042 2 6 0 -4.038751 -0.237737 -0.000040 3 6 0 -1.585668 0.145970 0.000268 4 1 0 -3.038028 1.681873 -0.000201 5 1 0 -1.325924 -0.903701 -0.000055 6 1 0 -0.721153 0.794270 0.001039 7 1 0 -4.943067 0.140564 -0.000020 8 6 0 -3.867143 -1.616618 -0.000143 9 1 0 -2.885355 -2.035718 -0.000168 10 1 0 -4.721008 -2.256053 -0.000197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464796 0.000000 3 C 1.337779 2.482911 0.000000 4 H 1.093184 2.164797 2.113847 0.000000 5 H 2.139663 2.793374 1.081331 3.101048 0.000000 6 H 2.128839 3.474405 1.080592 2.481078 1.802458 7 H 2.152403 0.980254 3.357403 2.450471 3.764866 8 C 2.448192 1.389519 2.883027 3.401099 2.639327 9 H 2.642544 2.136132 2.539478 3.720725 1.926989 10 H 3.424301 2.130511 3.949692 4.282486 3.654511 6 7 8 9 10 6 H 0.000000 7 H 4.272222 0.000000 8 C 3.963538 2.060412 0.000000 9 H 3.562668 2.995060 1.067499 0.000000 10 H 5.030240 2.406882 1.066753 1.848829 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 0.717111 0.603526 0.000004 2 6 0 -0.747112 0.644470 -0.000079 3 6 0 1.447111 -0.517524 0.000229 4 1 0 1.203998 1.582297 -0.000239 5 1 0 1.026417 -1.513662 -0.000094 6 1 0 2.527703 -0.516167 0.001001 7 1 0 -1.244698 1.489045 -0.000058 8 6 0 -1.435564 -0.562508 -0.000182 9 1 0 -0.900376 -1.486157 -0.000207 10 1 0 -2.502317 -0.563143 -0.000235 --------------------------------------------------------------------- Rotational constants (GHZ): 19.2683602 6.2873979 4.7405304 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.1427310093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 1\Butadiene cis min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999680 0.000000 0.000004 -0.025314 Ang= 2.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.583166611355E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 1.0044 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 0.000713920 0.006430467 -0.000010289 2 6 0.062080517 -0.082010100 -0.000019177 3 6 0.000390098 0.003763022 0.000018732 4 1 -0.000057859 0.000794079 0.000017825 5 1 0.000032561 -0.000025690 0.000009934 6 1 -0.000293703 0.000059855 -0.000022936 7 1 -0.050868244 0.028785817 0.000002126 8 6 -0.013487328 0.057810241 0.000004836 9 1 0.001718105 -0.008361172 -0.000001045 10 1 -0.000228067 -0.007246519 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.082010100 RMS 0.024291361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058036624 RMS 0.013568644 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= -3.63D-02 DEPred=-3.67D-02 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.88D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00719 0.01178 0.02110 Eigenvalues --- 0.02951 0.02951 0.15471 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.20767 0.22025 Eigenvalues --- 0.33681 0.34431 0.35910 0.35929 0.36635 Eigenvalues --- 0.37230 0.41891 0.57061 0.58990 RFO step: Lambda=-8.89062633D-03 EMin= 2.36824059D-03 Quartic linear search produced a step of 0.33537. Iteration 1 RMS(Cart)= 0.08436316 RMS(Int)= 0.00286991 Iteration 2 RMS(Cart)= 0.00321875 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000002 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76806 0.00699 -0.00257 0.02982 0.02726 2.79532 R2 2.52804 -0.00119 0.00188 -0.00532 -0.00344 2.52460 R3 2.06582 0.00079 -0.00024 0.00342 0.00318 2.06900 R4 1.85241 0.05804 0.02450 0.09340 0.11790 1.97031 R5 2.62581 -0.04336 -0.09537 -0.00799 -0.10336 2.52245 R6 2.04342 0.00003 0.00040 -0.00058 -0.00018 2.04324 R7 2.04202 -0.00020 0.00003 -0.00078 -0.00075 2.04128 R8 2.01728 0.00486 -0.00158 0.01971 0.01813 2.03541 R9 2.01587 0.00453 -0.00206 0.01935 0.01729 2.03317 A1 2.17595 0.00636 0.00949 0.01527 0.02476 2.20071 A2 2.00444 -0.00309 -0.00554 -0.00471 -0.01025 1.99419 A3 2.10279 -0.00327 -0.00395 -0.01056 -0.01451 2.08828 A4 2.13116 -0.01532 -0.00544 -0.09056 -0.09600 2.03516 A5 2.06121 0.01782 0.01332 0.07311 0.08643 2.14764 A6 2.09082 -0.00249 -0.00788 0.01744 0.00956 2.10038 A7 2.16479 0.00019 0.00077 -0.00067 0.00009 2.16488 A8 2.14674 -0.00032 -0.00044 -0.00130 -0.00174 2.14500 A9 1.97165 0.00014 -0.00032 0.00197 0.00165 1.97330 A10 2.09807 0.00563 0.00123 0.04093 0.04216 2.14023 A11 2.08976 0.00289 -0.00156 0.02718 0.02563 2.11538 A12 2.09536 -0.00852 0.00032 -0.06811 -0.06779 2.02757 D1 3.14137 0.00000 0.00000 -0.00002 -0.00002 3.14134 D2 -0.00022 0.00000 0.00000 -0.00002 -0.00002 -0.00024 D3 -0.00033 0.00000 0.00000 0.00002 0.00002 -0.00031 D4 3.14127 0.00000 0.00000 0.00001 0.00002 3.14129 D5 0.00052 -0.00001 -0.00001 -0.00011 -0.00013 0.00040 D6 -3.14080 -0.00002 -0.00005 -0.00018 -0.00023 -3.14103 D7 -3.14096 -0.00001 -0.00002 -0.00015 -0.00017 -3.14113 D8 0.00090 -0.00002 -0.00005 -0.00022 -0.00027 0.00063 D9 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D10 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D11 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D12 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 0.058037 0.000450 NO RMS Force 0.013569 0.000300 NO Maximum Displacement 0.219113 0.001800 NO RMS Displacement 0.083239 0.001200 NO Predicted change in Energy=-9.707726D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.815521 0.586279 0.000063 2 6 0 -4.001496 -0.297778 -0.000047 3 6 0 -1.539353 0.191079 0.000309 4 1 0 -3.051427 1.655428 -0.000140 5 1 0 -1.226265 -0.843834 0.000106 6 1 0 -0.710589 0.883882 0.000890 7 1 0 -4.933032 0.170570 -0.000012 8 6 0 -3.916492 -1.629890 -0.000178 9 1 0 -2.974220 -2.151668 -0.000237 10 1 0 -4.799395 -2.244752 -0.000229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479221 0.000000 3 C 1.335959 2.510205 0.000000 4 H 1.094866 2.172014 2.104920 0.000000 5 H 2.137980 2.828442 1.081235 3.094758 0.000000 6 H 2.125866 3.496625 1.080197 2.464713 1.803032 7 H 2.157931 1.042645 3.393740 2.396923 3.843063 8 C 2.474580 1.334822 2.994448 3.397301 2.802715 9 H 2.742543 2.119482 2.747236 3.807879 2.183066 10 H 3.456949 2.104128 4.069539 4.273967 3.837946 6 7 8 9 10 6 H 0.000000 7 H 4.282270 0.000000 8 C 4.073926 2.067609 0.000000 9 H 3.786633 3.038047 1.077093 0.000000 10 H 5.148465 2.419016 1.075905 1.827547 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 0.724496 0.582006 0.000021 2 6 0 -0.754709 0.588826 -0.000089 3 6 0 1.506494 -0.501168 0.000267 4 1 0 1.178931 1.578108 -0.000183 5 1 0 1.134314 -1.516329 0.000064 6 1 0 2.585281 -0.445994 0.000848 7 1 0 -1.217363 1.523203 -0.000054 8 6 0 -1.487846 -0.526638 -0.000220 9 1 0 -1.048744 -1.510161 -0.000279 10 1 0 -2.563020 -0.486982 -0.000271 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6635565 5.9047748 4.5924468 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.8317204775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 1\Butadiene cis min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000005 0.000766 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.486644886222E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-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 -0.003699038 0.000371618 -0.000007823 2 6 0.029540630 -0.005851390 -0.000009666 3 6 -0.002163772 -0.001067985 0.000011146 4 1 -0.001015383 -0.000182890 0.000012575 5 1 -0.000287866 0.000279469 0.000007964 6 1 0.000042840 0.000057811 -0.000015836 7 1 -0.021807111 0.014957615 0.000002003 8 6 -0.000574479 0.000141876 0.000000414 9 1 -0.000048931 -0.003898047 -0.000000355 10 1 0.000013108 -0.004808078 -0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.029540630 RMS 0.007451416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026202082 RMS 0.005224449 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= -9.65D-03 DEPred=-9.71D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 8.4853D-01 6.7563D-01 Trust test= 9.94D-01 RLast= 2.25D-01 DXMaxT set to 6.76D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00691 0.01178 0.02107 Eigenvalues --- 0.02951 0.02951 0.13995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16049 0.21016 0.22227 Eigenvalues --- 0.34397 0.35797 0.35928 0.35941 0.37053 Eigenvalues --- 0.37262 0.42067 0.58065 0.69565 RFO step: Lambda=-1.85975670D-03 EMin= 2.36824059D-03 Quartic linear search produced a step of 0.26485. Iteration 1 RMS(Cart)= 0.02441497 RMS(Int)= 0.00043543 Iteration 2 RMS(Cart)= 0.00049923 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79532 -0.00603 0.00722 -0.02549 -0.01827 2.77706 R2 2.52460 -0.00208 -0.00091 -0.00296 -0.00387 2.52073 R3 2.06900 0.00004 0.00084 -0.00049 0.00035 2.06935 R4 1.97031 0.02620 0.03123 0.04192 0.07315 2.04346 R5 2.52245 0.00851 -0.02738 0.02351 -0.00387 2.51858 R6 2.04324 -0.00035 -0.00005 -0.00099 -0.00104 2.04220 R7 2.04128 0.00007 -0.00020 0.00037 0.00017 2.04145 R8 2.03541 0.00185 0.00480 0.00225 0.00705 2.04246 R9 2.03317 0.00274 0.00458 0.00507 0.00965 2.04281 A1 2.20071 -0.00191 0.00656 -0.01205 -0.00549 2.19522 A2 1.99419 -0.00011 -0.00271 -0.00240 -0.00511 1.98909 A3 2.08828 0.00202 -0.00384 0.01444 0.01060 2.09888 A4 2.03516 -0.00531 -0.02542 -0.01968 -0.04511 1.99006 A5 2.14764 0.00359 0.02289 0.00755 0.03044 2.17808 A6 2.10038 0.00172 0.00253 0.01213 0.01466 2.11504 A7 2.16488 -0.00025 0.00002 -0.00172 -0.00170 2.16318 A8 2.14500 0.00011 -0.00046 0.00103 0.00057 2.14558 A9 1.97330 0.00014 0.00044 0.00069 0.00113 1.97443 A10 2.14023 0.00198 0.01117 0.00708 0.01824 2.15848 A11 2.11538 0.00303 0.00679 0.01726 0.02405 2.13943 A12 2.02757 -0.00501 -0.01795 -0.02433 -0.04229 1.98528 D1 3.14134 0.00000 -0.00001 -0.00007 -0.00007 3.14127 D2 -0.00024 0.00000 -0.00001 0.00000 0.00000 -0.00025 D3 -0.00031 0.00000 0.00001 -0.00002 -0.00001 -0.00032 D4 3.14129 0.00000 0.00000 0.00005 0.00006 3.14134 D5 0.00040 -0.00001 -0.00003 -0.00018 -0.00021 0.00019 D6 -3.14103 -0.00001 -0.00006 -0.00038 -0.00044 -3.14147 D7 -3.14113 -0.00001 -0.00005 -0.00023 -0.00027 -3.14140 D8 0.00063 -0.00001 -0.00007 -0.00043 -0.00050 0.00012 D9 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00003 D10 3.14156 0.00000 -0.00001 -0.00002 -0.00002 3.14154 D11 3.14157 0.00000 -0.00001 0.00007 0.00007 -3.14155 D12 -0.00002 0.00000 -0.00001 0.00006 0.00005 0.00003 Item Value Threshold Converged? Maximum Force 0.026202 0.000450 NO RMS Force 0.005224 0.000300 NO Maximum Displacement 0.081780 0.001800 NO RMS Displacement 0.024538 0.001200 NO Predicted change in Energy=-1.412381D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.811991 0.586695 0.000091 2 6 0 -3.979787 -0.305406 -0.000071 3 6 0 -1.535322 0.200127 0.000377 4 1 0 -3.065966 1.651888 -0.000046 5 1 0 -1.217644 -0.832810 0.000356 6 1 0 -0.710464 0.897718 0.000597 7 1 0 -4.929186 0.212251 0.000014 8 6 0 -3.919750 -1.636829 -0.000224 9 1 0 -2.994177 -2.194944 -0.000274 10 1 0 -4.803504 -2.259375 -0.000296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469554 0.000000 3 C 1.333911 2.496192 0.000000 4 H 1.095053 2.160109 2.109617 0.000000 5 H 2.134698 2.812043 1.080684 3.096776 0.000000 6 H 2.124418 3.483673 1.080289 2.473290 1.803319 7 H 2.150051 1.081354 3.393886 2.354600 3.855865 8 C 2.484188 1.332776 3.009968 3.397736 2.819189 9 H 2.787599 2.131145 2.804394 3.847502 2.238633 10 H 3.473649 2.120496 4.090252 4.279838 3.859207 6 7 8 9 10 6 H 0.000000 7 H 4.274047 0.000000 8 C 4.089431 2.106670 0.000000 9 H 3.844464 3.088502 1.080822 0.000000 10 H 5.169160 2.474819 1.081011 1.810474 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 0.729924 0.576845 0.000045 2 6 0 -0.739628 0.579758 -0.000118 3 6 0 1.507627 -0.506898 0.000331 4 1 0 1.176714 1.576605 -0.000093 5 1 0 1.131014 -1.519834 0.000310 6 1 0 2.586688 -0.455423 0.000551 7 1 0 -1.177872 1.568327 -0.000032 8 6 0 -1.502335 -0.513207 -0.000270 9 1 0 -1.107619 -1.519376 -0.000320 10 1 0 -2.582453 -0.469290 -0.000342 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7738256 5.8695846 4.5765060 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7480939592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 1\Butadiene cis min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000002 0.000010 0.003955 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.470382829916E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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 -0.001374417 0.001651227 -0.000002718 2 6 0.006896639 0.001181557 0.000003795 3 6 0.001175716 -0.000787766 -0.000004771 4 1 0.000150783 0.000181060 0.000003939 5 1 -0.000065486 -0.000041668 0.000005465 6 1 0.000215319 0.000007226 -0.000001634 7 1 -0.006172656 0.002405576 -0.000001973 8 6 -0.001034584 -0.003308241 -0.000000251 9 1 -0.000384996 -0.000524697 -0.000001049 10 1 0.000593681 -0.000764275 -0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.006896639 RMS 0.001940358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006570998 RMS 0.001487183 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.63D-03 DEPred=-1.41D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 1.1363D+00 3.2737D-01 Trust test= 1.15D+00 RLast= 1.09D-01 DXMaxT set to 6.76D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00677 0.01178 0.02114 Eigenvalues --- 0.02951 0.02951 0.13654 0.16000 0.16000 Eigenvalues --- 0.16003 0.16059 0.16601 0.20249 0.22356 Eigenvalues --- 0.34316 0.34843 0.35912 0.35939 0.37210 Eigenvalues --- 0.37623 0.38710 0.57262 0.60369 RFO step: Lambda=-1.09810402D-04 EMin= 2.36824056D-03 Quartic linear search produced a step of 0.22975. Iteration 1 RMS(Cart)= 0.00671453 RMS(Int)= 0.00001862 Iteration 2 RMS(Cart)= 0.00002305 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77706 0.00069 -0.00420 0.00569 0.00149 2.77855 R2 2.52073 0.00151 -0.00089 0.00397 0.00308 2.52381 R3 2.06935 0.00014 0.00008 0.00046 0.00054 2.06989 R4 2.04346 0.00657 0.01681 0.00574 0.02254 2.06601 R5 2.51858 0.00456 -0.00089 0.00647 0.00558 2.52416 R6 2.04220 0.00002 -0.00024 0.00030 0.00006 2.04225 R7 2.04145 0.00017 0.00004 0.00053 0.00057 2.04202 R8 2.04246 -0.00006 0.00162 -0.00129 0.00033 2.04278 R9 2.04281 -0.00005 0.00222 -0.00178 0.00044 2.04325 A1 2.19522 -0.00109 -0.00126 -0.00348 -0.00474 2.19048 A2 1.98909 0.00074 -0.00117 0.00449 0.00332 1.99240 A3 2.09888 0.00035 0.00243 -0.00101 0.00143 2.10030 A4 1.99006 0.00050 -0.01036 0.01004 -0.00032 1.98974 A5 2.17808 0.00072 0.00699 0.00178 0.00877 2.18686 A6 2.11504 -0.00122 0.00337 -0.01182 -0.00845 2.10659 A7 2.16318 -0.00019 -0.00039 -0.00107 -0.00146 2.16172 A8 2.14558 0.00023 0.00013 0.00158 0.00171 2.14729 A9 1.97443 -0.00004 0.00026 -0.00051 -0.00025 1.97418 A10 2.15848 0.00022 0.00419 -0.00062 0.00357 2.16204 A11 2.13943 0.00088 0.00552 0.00272 0.00824 2.14767 A12 1.98528 -0.00110 -0.00972 -0.00209 -0.01181 1.97347 D1 3.14127 0.00000 -0.00002 0.00016 0.00014 3.14142 D2 -0.00025 0.00000 0.00000 -0.00022 -0.00022 -0.00046 D3 -0.00032 0.00000 0.00000 0.00019 0.00018 -0.00014 D4 3.14134 0.00000 0.00001 -0.00019 -0.00018 3.14117 D5 0.00019 0.00000 -0.00005 -0.00014 -0.00019 0.00000 D6 -3.14147 0.00000 -0.00010 0.00002 -0.00008 -3.14155 D7 -3.14140 0.00000 -0.00006 -0.00017 -0.00023 3.14155 D8 0.00012 0.00000 -0.00012 -0.00001 -0.00013 0.00000 D9 -0.00003 0.00000 0.00000 -0.00020 -0.00020 -0.00023 D10 3.14154 0.00000 0.00000 0.00051 0.00051 -3.14113 D11 -3.14155 0.00000 0.00002 -0.00060 -0.00058 3.14105 D12 0.00003 0.00000 0.00001 0.00011 0.00013 0.00015 Item Value Threshold Converged? Maximum Force 0.006571 0.000450 NO RMS Force 0.001487 0.000300 NO Maximum Displacement 0.020906 0.001800 NO RMS Displacement 0.006708 0.001200 NO Predicted change in Energy=-1.110404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.810188 0.591752 0.000103 2 6 0 -3.975201 -0.305273 0.000125 3 6 0 -1.532320 0.203519 0.000381 4 1 0 -3.064754 1.657100 -0.000132 5 1 0 -1.217109 -0.830205 0.000660 6 1 0 -0.705389 0.899121 0.000387 7 1 0 -4.936896 0.214740 0.000043 8 6 0 -3.921653 -1.639929 -0.000078 9 1 0 -3.000727 -2.206007 -0.000493 10 1 0 -4.803552 -2.265503 -0.000470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470344 0.000000 3 C 1.335542 2.495303 0.000000 4 H 1.095340 2.163289 2.112168 0.000000 5 H 2.135383 2.807601 1.080715 3.098464 0.000000 6 H 2.127123 3.484571 1.080590 2.478131 1.803448 7 H 2.159867 1.093284 3.404595 2.363327 3.863770 8 C 2.493142 1.335729 3.017816 3.406563 2.823156 9 H 2.804240 2.135975 2.821708 3.863637 2.252581 10 H 3.483878 2.128066 4.098418 4.290714 3.862985 6 7 8 9 10 6 H 0.000000 7 H 4.286493 0.000000 8 C 4.097698 2.114359 0.000000 9 H 3.861398 3.099801 1.080995 0.000000 10 H 5.177816 2.483825 1.081244 1.803807 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 0.734434 0.577833 -0.000003 2 6 0 -0.735909 0.579076 0.000019 3 6 0 1.509169 -0.510035 0.000275 4 1 0 1.183521 1.576878 -0.000238 5 1 0 1.127415 -1.521078 0.000554 6 1 0 2.588790 -0.464287 0.000282 7 1 0 -1.179806 1.578189 -0.000063 8 6 0 -1.508648 -0.510441 -0.000184 9 1 0 -1.125166 -1.521131 -0.000599 10 1 0 -2.589025 -0.467169 -0.000576 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7260344 5.8428035 4.5579016 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6685462006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 1\Butadiene cis min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000006 -0.000017 0.001224 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469244793052E-01 A.U. after 11 cycles NFock= 10 Conv=0.13D-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 -0.000449736 -0.000465227 0.000010786 2 6 0.002035095 -0.000045697 -0.000015718 3 6 -0.000651062 -0.000060430 0.000002463 4 1 0.000135217 -0.000330550 -0.000001290 5 1 -0.000101210 0.000016111 -0.000000461 6 1 -0.000120758 -0.000053652 -0.000001686 7 1 -0.000720027 -0.000242215 0.000013001 8 6 -0.000337612 0.000593047 -0.000046134 9 1 -0.000110712 0.000244373 0.000020202 10 1 0.000320804 0.000344241 0.000018838 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035095 RMS 0.000464940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001486200 RMS 0.000445804 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 Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.14D-04 DEPred=-1.11D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 1.1363D+00 9.3056D-02 Trust test= 1.02D+00 RLast= 3.10D-02 DXMaxT set to 6.76D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00679 0.01178 0.02114 Eigenvalues --- 0.02951 0.02951 0.12366 0.16000 0.16002 Eigenvalues --- 0.16013 0.16057 0.16240 0.19443 0.22492 Eigenvalues --- 0.32007 0.34435 0.35911 0.35941 0.37163 Eigenvalues --- 0.37351 0.39922 0.60042 0.62873 RFO step: Lambda=-2.00983032D-05 EMin= 2.36824016D-03 Quartic linear search produced a step of 0.01240. Iteration 1 RMS(Cart)= 0.00464041 RMS(Int)= 0.00001324 Iteration 2 RMS(Cart)= 0.00001311 RMS(Int)= 0.00000746 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77855 -0.00149 0.00002 -0.00393 -0.00391 2.77464 R2 2.52381 -0.00081 0.00004 -0.00131 -0.00127 2.52254 R3 2.06989 -0.00035 0.00001 -0.00097 -0.00096 2.06893 R4 2.06601 0.00052 0.00028 0.00325 0.00353 2.06954 R5 2.52416 -0.00119 0.00007 -0.00205 -0.00198 2.52218 R6 2.04225 -0.00004 0.00000 -0.00014 -0.00014 2.04211 R7 2.04202 -0.00013 0.00001 -0.00033 -0.00032 2.04170 R8 2.04278 -0.00022 0.00000 -0.00033 -0.00033 2.04246 R9 2.04325 -0.00046 0.00001 -0.00095 -0.00095 2.04231 A1 2.19048 -0.00070 -0.00006 -0.00364 -0.00370 2.18678 A2 1.99240 0.00041 0.00004 0.00223 0.00227 1.99468 A3 2.10030 0.00029 0.00002 0.00141 0.00143 2.10173 A4 1.98974 0.00074 0.00000 0.00334 0.00334 1.99308 A5 2.18686 -0.00032 0.00011 -0.00029 -0.00018 2.18667 A6 2.10659 -0.00041 -0.00010 -0.00305 -0.00315 2.10344 A7 2.16172 -0.00010 -0.00002 -0.00077 -0.00079 2.16093 A8 2.14729 0.00001 0.00002 0.00020 0.00022 2.14751 A9 1.97418 0.00009 0.00000 0.00057 0.00057 1.97475 A10 2.16204 -0.00014 0.00004 -0.00016 -0.00015 2.16190 A11 2.14767 -0.00003 0.00010 0.00084 0.00092 2.14859 A12 1.97347 0.00017 -0.00015 -0.00067 -0.00084 1.97263 D1 3.14142 -0.00001 0.00000 -0.00080 -0.00080 3.14062 D2 -0.00046 0.00001 0.00000 0.00073 0.00073 0.00026 D3 -0.00014 -0.00001 0.00000 -0.00085 -0.00085 -0.00099 D4 3.14117 0.00000 0.00000 0.00068 0.00068 -3.14134 D5 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D6 -3.14155 0.00000 0.00000 -0.00009 -0.00009 3.14154 D7 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D8 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D9 -0.00023 0.00001 0.00000 0.00641 0.00641 0.00617 D10 -3.14113 -0.00002 0.00001 -0.00758 -0.00758 3.13448 D11 3.14105 0.00002 -0.00001 0.00803 0.00803 -3.13411 D12 0.00015 -0.00001 0.00000 -0.00596 -0.00596 -0.00580 Item Value Threshold Converged? Maximum Force 0.001486 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.012044 0.001800 NO RMS Displacement 0.004645 0.001200 NO Predicted change in Energy=-1.006217D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.811207 0.593069 0.000114 2 6 0 -3.973702 -0.303834 -0.001691 3 6 0 -1.535041 0.201559 0.000112 4 1 0 -3.064278 1.658248 0.001528 5 1 0 -1.223483 -0.833193 -0.001208 6 1 0 -0.706200 0.894617 0.001431 7 1 0 -4.939282 0.212900 -0.000395 8 6 0 -3.918643 -1.637379 -0.003302 9 1 0 -2.997143 -2.202167 0.002097 10 1 0 -4.798810 -2.264504 0.001838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468276 0.000000 3 C 1.334870 2.490481 0.000000 4 H 1.094830 2.162598 2.111992 0.000000 5 H 2.134266 2.800701 1.080639 3.097710 0.000000 6 H 2.126496 3.480354 1.080421 2.478641 1.803583 7 H 2.161766 1.095153 3.404259 2.367419 3.860243 8 C 2.490246 1.334682 3.010525 3.404573 2.812580 9 H 2.801414 2.134795 2.813476 3.860999 2.240530 10 H 3.480846 2.127214 4.090679 4.289124 3.851185 6 7 8 9 10 6 H 0.000000 7 H 4.287624 0.000000 8 C 4.090332 2.113113 0.000000 9 H 3.852076 3.099106 1.080822 0.000000 10 H 5.170058 2.481384 1.080743 1.802745 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 0.734140 0.578945 0.000274 2 6 0 -0.734136 0.579127 -0.000512 3 6 0 1.505242 -0.510679 -0.000061 4 1 0 1.184567 1.576826 0.001190 5 1 0 1.119707 -1.520204 -0.000926 6 1 0 2.584835 -0.468391 0.000502 7 1 0 -1.182851 1.578133 0.000910 8 6 0 -1.505282 -0.510235 -0.001386 9 1 0 -1.120818 -1.520351 0.003933 10 1 0 -2.585221 -0.468966 0.004495 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7077220 5.8670975 4.5717849 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7059564069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 1\Butadiene cis min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 -0.000070 0.000127 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469199890705E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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 -0.000396954 0.000316637 -0.000083922 2 6 -0.000253309 0.000836462 -0.000042694 3 6 0.000514380 -0.000049698 0.000002880 4 1 0.000078154 -0.000075238 0.000001938 5 1 0.000043274 -0.000056870 -0.000008279 6 1 0.000008420 -0.000018767 0.000005901 7 1 0.000110138 -0.000338345 -0.000106854 8 6 -0.000204368 -0.000895681 0.000943002 9 1 0.000037850 0.000096477 -0.000360192 10 1 0.000062416 0.000185022 -0.000351780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943002 RMS 0.000341011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000609085 RMS 0.000209142 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.49D-06 DEPred=-1.01D-05 R= 4.46D-01 Trust test= 4.46D-01 RLast= 1.68D-02 DXMaxT set to 6.76D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00392 0.00702 0.01178 0.02114 Eigenvalues --- 0.02951 0.02951 0.11287 0.13930 0.16000 Eigenvalues --- 0.16009 0.16029 0.16083 0.18954 0.22184 Eigenvalues --- 0.31854 0.34476 0.35832 0.35935 0.36085 Eigenvalues --- 0.37402 0.39814 0.60257 0.68309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.95568728D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64309 0.35691 Iteration 1 RMS(Cart)= 0.01929731 RMS(Int)= 0.00077585 Iteration 2 RMS(Cart)= 0.00059097 RMS(Int)= 0.00054307 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00054307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77464 0.00027 0.00139 -0.01267 -0.01128 2.76336 R2 2.52254 0.00058 0.00045 -0.00287 -0.00242 2.52012 R3 2.06893 -0.00009 0.00034 -0.00327 -0.00292 2.06600 R4 2.06954 -0.00026 -0.00126 0.01962 0.01836 2.08790 R5 2.52218 0.00061 0.00071 -0.00461 -0.00391 2.51828 R6 2.04211 0.00007 0.00005 -0.00037 -0.00032 2.04180 R7 2.04170 -0.00001 0.00011 -0.00093 -0.00082 2.04088 R8 2.04246 -0.00002 0.00012 -0.00091 -0.00079 2.04167 R9 2.04231 -0.00016 0.00034 -0.00316 -0.00282 2.03949 A1 2.18678 0.00004 0.00132 -0.01373 -0.01241 2.17437 A2 1.99468 0.00004 -0.00081 0.00865 0.00784 2.00251 A3 2.10173 -0.00008 -0.00051 0.00508 0.00457 2.10630 A4 1.99308 0.00022 -0.00119 0.01111 0.00992 2.00299 A5 2.18667 0.00006 0.00007 0.00281 0.00287 2.18955 A6 2.10344 -0.00029 0.00113 -0.01392 -0.01279 2.09064 A7 2.16093 0.00002 0.00028 -0.00303 -0.00275 2.15818 A8 2.14751 0.00001 -0.00008 0.00127 0.00119 2.14870 A9 1.97475 -0.00003 -0.00020 0.00176 0.00156 1.97631 A10 2.16190 -0.00006 0.00005 0.00114 -0.00060 2.16130 A11 2.14859 -0.00008 -0.00033 0.00601 0.00389 2.15247 A12 1.97263 0.00015 0.00030 -0.00600 -0.00750 1.96513 D1 3.14062 0.00005 0.00029 0.00163 0.00193 -3.14064 D2 0.00026 -0.00004 -0.00026 -0.00149 -0.00176 -0.00150 D3 -0.00099 0.00005 0.00030 0.00158 0.00189 0.00091 D4 -3.14134 -0.00004 -0.00024 -0.00154 -0.00179 3.14005 D5 -0.00004 0.00001 0.00001 0.00003 0.00004 0.00001 D6 3.14154 0.00001 0.00003 -0.00017 -0.00014 3.14140 D7 3.14157 0.00001 -0.00001 0.00009 0.00008 -3.14154 D8 -0.00004 0.00000 0.00001 -0.00012 -0.00010 -0.00014 D9 0.00617 -0.00026 -0.00229 -0.05586 -0.05809 -0.05192 D10 3.13448 0.00035 0.00270 0.05933 0.06195 -3.08676 D11 -3.13411 -0.00035 -0.00286 -0.05918 -0.06196 3.08712 D12 -0.00580 0.00025 0.00213 0.05601 0.05808 0.05227 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.051487 0.001800 NO RMS Displacement 0.019419 0.001200 NO Predicted change in Energy=-3.289773D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.813581 0.598401 -0.000646 2 6 0 -3.967461 -0.299809 0.010683 3 6 0 -1.541835 0.197010 0.002488 4 1 0 -3.062577 1.662887 -0.012371 5 1 0 -1.241524 -0.840826 0.013808 6 1 0 -0.706952 0.882042 -0.006275 7 1 0 -4.948942 0.207534 0.005094 8 6 0 -3.910532 -1.631141 0.023944 9 1 0 -2.989505 -2.194307 -0.018811 10 1 0 -4.784879 -2.262478 -0.017390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462309 0.000000 3 C 1.333590 2.475997 0.000000 4 H 1.093283 2.161370 2.112268 0.000000 5 H 2.131419 2.779108 1.080472 3.096046 0.000000 6 H 2.125645 3.468137 1.079988 2.481678 1.804008 7 H 2.170847 1.104868 3.407125 2.382589 3.852803 8 C 2.484907 1.332614 2.992210 3.401612 2.783578 9 H 2.798302 2.132226 2.795461 3.857891 2.210975 10 H 3.474324 2.126272 4.070236 4.286589 3.818041 6 7 8 9 10 6 H 0.000000 7 H 4.295296 0.000000 8 C 4.071845 2.111724 0.000000 9 H 3.830682 3.099807 1.080405 0.000000 10 H 5.149526 2.475558 1.079249 1.796668 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 0.734658 0.582524 -0.002625 2 6 0 -0.727635 0.578726 0.003096 3 6 0 1.494463 -0.513444 0.000966 4 1 0 1.189514 1.576664 -0.010385 5 1 0 1.096497 -1.517927 0.008517 6 1 0 2.574009 -0.482911 -0.003594 7 1 0 -1.193057 1.580769 -0.002035 8 6 0 -1.497727 -0.508821 0.010975 9 1 0 -1.114096 -1.517882 -0.032568 10 1 0 -2.575414 -0.472625 -0.034405 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6440990 5.9289963 4.6064368 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7901078305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 1\Butadiene cis min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000002 0.000746 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.472929345638E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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 0.000362266 0.001937943 0.000482742 2 6 -0.008844215 0.002966612 0.000975362 3 6 0.003205975 0.000228884 -0.000051773 4 1 -0.000104846 0.000583079 -0.000027258 5 1 0.000440974 -0.000237368 0.000063477 6 1 0.000284106 0.000072991 -0.000020975 7 1 0.004408502 -0.001374397 0.000585926 8 6 0.000501445 -0.003891284 -0.007600073 9 1 0.000660273 -0.000194334 0.002798637 10 1 -0.000914480 -0.000092124 0.002793937 ------------------------------------------------------------------- Cartesian Forces: Max 0.008844215 RMS 0.002676424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004889724 RMS 0.001843565 Search for a local minimum. Step number 7 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 4 5 7 6 DE= 3.73D-04 DEPred=-3.29D-05 R=-1.13D+01 Trust test=-1.13D+01 RLast= 1.25D-01 DXMaxT set to 3.38D-01 ITU= -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.92439. Iteration 1 RMS(Cart)= 0.01802063 RMS(Int)= 0.00047579 Iteration 2 RMS(Cart)= 0.00049234 RMS(Int)= 0.00003807 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00003807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76336 0.00489 0.01042 0.00000 0.01042 2.77379 R2 2.52012 0.00373 0.00224 0.00000 0.00224 2.52236 R3 2.06600 0.00059 0.00270 0.00000 0.00270 2.06871 R4 2.08790 -0.00455 -0.01697 0.00000 -0.01697 2.07093 R5 2.51828 0.00416 0.00361 0.00000 0.00361 2.52189 R6 2.04180 0.00035 0.00029 0.00000 0.00029 2.04209 R7 2.04088 0.00027 0.00076 0.00000 0.00076 2.04164 R8 2.04167 0.00055 0.00073 0.00000 0.00073 2.04240 R9 2.03949 0.00069 0.00261 0.00000 0.00261 2.04210 A1 2.17437 0.00239 0.01147 0.00000 0.01147 2.18584 A2 2.00251 -0.00116 -0.00724 0.00000 -0.00724 1.99527 A3 2.10630 -0.00123 -0.00422 0.00000 -0.00422 2.10207 A4 2.00299 -0.00124 -0.00917 0.00000 -0.00917 1.99383 A5 2.18955 0.00082 -0.00266 0.00000 -0.00266 2.18689 A6 2.09064 0.00042 0.01183 0.00000 0.01183 2.10247 A7 2.15818 0.00040 0.00254 0.00000 0.00254 2.16072 A8 2.14870 -0.00008 -0.00110 0.00000 -0.00110 2.14760 A9 1.97631 -0.00033 -0.00144 0.00000 -0.00144 1.97487 A10 2.16130 0.00027 0.00055 0.00000 0.00068 2.16198 A11 2.15247 -0.00031 -0.00359 0.00000 -0.00347 2.14901 A12 1.96513 0.00042 0.00694 0.00000 0.00706 1.97219 D1 -3.14064 -0.00027 -0.00178 0.00000 -0.00178 3.14076 D2 -0.00150 0.00022 0.00163 0.00000 0.00163 0.00013 D3 0.00091 -0.00029 -0.00175 0.00000 -0.00175 -0.00084 D4 3.14005 0.00020 0.00166 0.00000 0.00166 -3.14147 D5 0.00001 -0.00006 -0.00004 0.00000 -0.00004 -0.00003 D6 3.14140 -0.00003 0.00013 0.00000 0.00013 3.14153 D7 -3.14154 -0.00004 -0.00007 0.00000 -0.00007 3.14157 D8 -0.00014 -0.00001 0.00010 0.00000 0.00010 -0.00005 D9 -0.05192 0.00212 0.05370 0.00000 0.05370 0.00178 D10 -3.08676 -0.00266 -0.05726 0.00000 -0.05726 3.13916 D11 3.08712 0.00264 0.05728 0.00000 0.05728 -3.13879 D12 0.05227 -0.00214 -0.05369 0.00000 -0.05369 -0.00141 Item Value Threshold Converged? Maximum Force 0.004890 0.000450 NO RMS Force 0.001844 0.000300 NO Maximum Displacement 0.047580 0.001800 NO RMS Displacement 0.017956 0.001200 NO Predicted change in Energy=-2.397765D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.811384 0.593491 0.000062 2 6 0 -3.973232 -0.303514 -0.000751 3 6 0 -1.535552 0.201225 0.000290 4 1 0 -3.064141 1.658625 0.000481 5 1 0 -1.224848 -0.833771 -0.000077 6 1 0 -0.706247 0.893679 0.000842 7 1 0 -4.940014 0.212531 0.000014 8 6 0 -3.918038 -1.636898 -0.001234 9 1 0 -2.996533 -2.201639 0.000528 10 1 0 -4.797801 -2.264414 0.000371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467825 0.000000 3 C 1.334774 2.489387 0.000000 4 H 1.094713 2.162507 2.112013 0.000000 5 H 2.134051 2.799070 1.080626 3.097586 0.000000 6 H 2.126432 3.479434 1.080388 2.478872 1.803615 7 H 2.162451 1.095887 3.404481 2.368562 3.859690 8 C 2.489843 1.334526 3.009142 3.404352 2.810389 9 H 2.801256 2.134672 2.812156 3.860856 2.238288 10 H 3.480441 2.127215 4.089211 4.289034 3.848731 6 7 8 9 10 6 H 0.000000 7 H 4.288210 0.000000 8 C 4.088939 2.113013 0.000000 9 H 3.850507 3.099248 1.080790 0.000000 10 H 5.168593 2.481024 1.080630 1.802361 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 0.734188 0.579217 0.000057 2 6 0 -0.733637 0.579108 -0.000238 3 6 0 1.504428 -0.510898 0.000015 4 1 0 1.184961 1.576814 0.000316 5 1 0 1.117941 -1.520046 -0.000214 6 1 0 2.584023 -0.469507 0.000186 7 1 0 -1.183600 1.578358 0.000684 8 6 0 -1.504714 -0.510112 -0.000448 9 1 0 -1.120346 -1.520244 0.001179 10 1 0 -2.584570 -0.469266 0.001537 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7027873 5.8717241 4.5743482 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7121444571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 1\Butadiene cis min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000060 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000002 -0.000686 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469174759839E-01 A.U. after 8 cycles NFock= 7 Conv=0.24D-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 -0.000342276 0.000432329 -0.000039618 2 6 -0.000899654 0.000992349 0.000034713 3 6 0.000715679 -0.000028349 -0.000000804 4 1 0.000064085 -0.000025822 0.000000277 5 1 0.000072904 -0.000069763 -0.000002994 6 1 0.000029055 -0.000011804 0.000003939 7 1 0.000437896 -0.000423623 -0.000055162 8 6 -0.000149786 -0.001126579 0.000291325 9 1 0.000074515 0.000085335 -0.000120027 10 1 -0.000002417 0.000175927 -0.000111649 ------------------------------------------------------------------- Cartesian Forces: Max 0.001126579 RMS 0.000385199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000861342 RMS 0.000269313 Search for a local minimum. Step number 8 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 5 7 6 8 ITU= 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00669 0.01178 0.02113 0.02949 Eigenvalues --- 0.02951 0.04580 0.11230 0.13090 0.16000 Eigenvalues --- 0.16012 0.16033 0.16092 0.19260 0.23179 Eigenvalues --- 0.32852 0.34175 0.35792 0.35942 0.36219 Eigenvalues --- 0.37412 0.41135 0.59732 0.71114 RFO step: Lambda=-6.75174806D-06 EMin= 2.36853307D-03 Quartic linear search produced a step of -0.00003. Iteration 1 RMS(Cart)= 0.00128617 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77379 0.00061 0.00000 0.00094 0.00094 2.77473 R2 2.52236 0.00081 0.00000 0.00092 0.00092 2.52328 R3 2.06871 -0.00004 0.00000 -0.00024 -0.00024 2.06846 R4 2.07093 -0.00059 0.00000 -0.00270 -0.00270 2.06823 R5 2.52189 0.00086 0.00000 0.00170 0.00170 2.52359 R6 2.04209 0.00009 0.00000 0.00020 0.00020 2.04228 R7 2.04164 0.00001 0.00000 -0.00003 -0.00003 2.04161 R8 2.04240 0.00002 0.00000 -0.00017 -0.00017 2.04223 R9 2.04210 -0.00010 0.00000 -0.00053 -0.00053 2.04157 A1 2.18584 0.00022 0.00000 0.00071 0.00071 2.18655 A2 1.99527 -0.00005 0.00000 0.00000 0.00000 1.99527 A3 2.10207 -0.00017 0.00000 -0.00070 -0.00070 2.10137 A4 1.99383 0.00011 0.00000 0.00184 0.00184 1.99566 A5 2.18689 0.00012 0.00000 -0.00055 -0.00055 2.18634 A6 2.10247 -0.00023 0.00000 -0.00128 -0.00128 2.10119 A7 2.16072 0.00005 0.00000 0.00027 0.00027 2.16099 A8 2.14760 0.00000 0.00000 -0.00005 -0.00005 2.14755 A9 1.97487 -0.00005 0.00000 -0.00022 -0.00022 1.97465 A10 2.16198 -0.00005 0.00000 -0.00079 -0.00079 2.16119 A11 2.14901 -0.00012 0.00000 -0.00127 -0.00127 2.14773 A12 1.97219 0.00017 0.00000 0.00207 0.00207 1.97426 D1 3.14076 0.00002 0.00000 0.00127 0.00127 -3.14116 D2 0.00013 -0.00002 0.00000 -0.00127 -0.00127 -0.00114 D3 -0.00084 0.00002 0.00000 0.00129 0.00129 0.00045 D4 -3.14147 -0.00002 0.00000 -0.00125 -0.00125 3.14046 D5 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00000 D6 3.14153 0.00000 0.00000 0.00008 0.00008 -3.14158 D7 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D8 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00001 D9 0.00178 -0.00008 0.00000 -0.00166 -0.00166 0.00013 D10 3.13916 0.00012 0.00000 0.00220 0.00219 3.14136 D11 -3.13879 -0.00012 0.00000 -0.00435 -0.00435 3.14005 D12 -0.00141 0.00007 0.00000 -0.00049 -0.00049 -0.00191 Item Value Threshold Converged? Maximum Force 0.000861 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.003225 0.001800 NO RMS Displacement 0.001286 0.001200 NO Predicted change in Energy=-3.375876D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.811330 0.593559 0.000211 2 6 0 -3.973986 -0.303218 0.000426 3 6 0 -1.534936 0.201467 0.000480 4 1 0 -3.063572 1.658682 -0.000194 5 1 0 -1.223667 -0.833468 0.000887 6 1 0 -0.705848 0.894158 0.000323 7 1 0 -4.940217 0.210824 -0.000293 8 6 0 -3.918629 -1.637497 -0.000325 9 1 0 -2.996700 -2.201378 -0.001069 10 1 0 -4.798905 -2.263814 0.000081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468325 0.000000 3 C 1.335260 2.490718 0.000000 4 H 1.094584 2.162847 2.111920 0.000000 5 H 2.134731 2.800967 1.080730 3.097751 0.000000 6 H 2.126832 3.480580 1.080374 2.478580 1.803560 7 H 2.163017 1.094460 3.405294 2.370251 3.860477 8 C 2.490727 1.335427 3.010612 3.405278 2.812345 9 H 2.801078 2.134971 2.812548 3.860640 2.239382 10 H 3.480665 2.127070 4.090367 4.289214 3.850742 6 7 8 9 10 6 H 0.000000 7 H 4.289152 0.000000 8 C 4.090384 2.111855 0.000000 9 H 3.851020 3.097737 1.080701 0.000000 10 H 5.169710 2.478669 1.080351 1.803286 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 0.734204 0.579366 0.000061 2 6 0 -0.734121 0.579534 0.000277 3 6 0 1.505290 -0.510745 0.000330 4 1 0 1.185109 1.576762 -0.000344 5 1 0 1.119560 -1.520295 0.000738 6 1 0 2.584847 -0.468743 0.000173 7 1 0 -1.185142 1.576741 -0.000443 8 6 0 -1.505321 -0.510702 -0.000474 9 1 0 -1.119821 -1.520307 -0.001219 10 1 0 -2.584863 -0.468884 -0.000069 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6960866 5.8666669 4.5709514 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7028563649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 1\Butadiene cis min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 0.000088 -0.000117 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469143661874E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-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 -0.000058631 0.000018894 0.000017232 2 6 0.000060780 -0.000238352 -0.000130815 3 6 0.000064854 0.000012651 0.000002440 4 1 0.000010831 0.000006567 0.000001346 5 1 0.000002339 -0.000000291 0.000001332 6 1 -0.000005623 -0.000002028 -0.000001188 7 1 -0.000037609 0.000034565 0.000067754 8 6 -0.000040629 0.000119740 0.000046025 9 1 0.000022348 0.000020903 0.000018071 10 1 -0.000018659 0.000027352 -0.000022197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238352 RMS 0.000061765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169405 RMS 0.000040060 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 8 9 DE= -3.11D-06 DEPred=-3.38D-06 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 7.65D-03 DXNew= 5.6813D-01 2.2939D-02 Trust test= 9.21D-01 RLast= 7.65D-03 DXMaxT set to 3.38D-01 ITU= 1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00243 0.00710 0.01178 0.02113 0.02948 Eigenvalues --- 0.02951 0.04367 0.11464 0.13343 0.16001 Eigenvalues --- 0.16019 0.16047 0.16090 0.19760 0.23148 Eigenvalues --- 0.33789 0.34470 0.35836 0.35948 0.36353 Eigenvalues --- 0.37431 0.40737 0.60027 0.75084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.34345091D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92714 0.07286 Iteration 1 RMS(Cart)= 0.00233032 RMS(Int)= 0.00000582 Iteration 2 RMS(Cart)= 0.00000709 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77473 0.00003 -0.00007 0.00016 0.00009 2.77482 R2 2.52328 0.00006 -0.00007 0.00028 0.00022 2.52349 R3 2.06846 0.00000 0.00002 -0.00009 -0.00007 2.06839 R4 2.06823 0.00005 0.00020 -0.00020 0.00000 2.06823 R5 2.52359 -0.00017 -0.00012 0.00007 -0.00006 2.52353 R6 2.04228 0.00000 -0.00001 0.00005 0.00003 2.04232 R7 2.04161 -0.00001 0.00000 -0.00003 -0.00003 2.04158 R8 2.04223 0.00001 0.00001 -0.00001 0.00000 2.04223 R9 2.04157 0.00000 0.00004 -0.00014 -0.00010 2.04146 A1 2.18655 0.00004 -0.00005 0.00017 0.00012 2.18667 A2 1.99527 -0.00001 0.00000 0.00009 0.00009 1.99535 A3 2.10137 -0.00003 0.00005 -0.00025 -0.00020 2.10117 A4 1.99566 -0.00005 -0.00013 0.00028 0.00014 1.99581 A5 2.18634 0.00006 0.00004 0.00023 0.00026 2.18660 A6 2.10119 -0.00002 0.00009 -0.00050 -0.00041 2.10077 A7 2.16099 0.00000 -0.00002 0.00005 0.00003 2.16102 A8 2.14755 0.00000 0.00000 -0.00002 -0.00001 2.14754 A9 1.97465 0.00000 0.00002 -0.00003 -0.00002 1.97463 A10 2.16119 -0.00002 0.00006 -0.00024 -0.00018 2.16101 A11 2.14773 -0.00002 0.00009 -0.00033 -0.00023 2.14750 A12 1.97426 0.00004 -0.00015 0.00056 0.00041 1.97467 D1 -3.14116 -0.00002 -0.00009 -0.00254 -0.00264 3.13939 D2 -0.00114 0.00002 0.00009 0.00228 0.00237 0.00123 D3 0.00045 -0.00002 -0.00009 -0.00248 -0.00257 -0.00213 D4 3.14046 0.00002 0.00009 0.00234 0.00243 -3.14029 D5 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 D6 -3.14158 0.00000 -0.00001 0.00002 0.00001 -3.14156 D7 3.14158 0.00000 0.00000 -0.00006 -0.00006 3.14152 D8 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D9 0.00013 -0.00001 0.00012 0.00229 0.00241 0.00254 D10 3.14136 0.00000 -0.00016 0.00496 0.00481 -3.13702 D11 3.14005 0.00004 0.00032 0.00739 0.00770 -3.13543 D12 -0.00191 0.00004 0.00004 0.01006 0.01010 0.00819 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.009076 0.001800 NO RMS Displacement 0.002330 0.001200 NO Predicted change in Energy=-4.825555D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.811290 0.593509 -0.000174 2 6 0 -3.973929 -0.303369 -0.000568 3 6 0 -1.534715 0.201612 -0.000202 4 1 0 -3.063497 1.658603 0.000237 5 1 0 -1.223225 -0.833274 -0.000531 6 1 0 -0.705772 0.894452 0.000124 7 1 0 -4.940262 0.210471 0.001721 8 6 0 -3.918841 -1.637628 0.000327 9 1 0 -2.996927 -2.201527 0.003733 10 1 0 -4.799332 -2.263533 -0.004142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468373 0.000000 3 C 1.335375 2.490937 0.000000 4 H 1.094547 2.162919 2.111871 0.000000 5 H 2.134867 2.801280 1.080747 3.097749 0.000000 6 H 2.126916 3.480750 1.080358 2.478466 1.803551 7 H 2.163157 1.094458 3.405559 2.370514 3.860800 8 C 2.490912 1.335396 3.011123 3.405400 2.813065 9 H 2.801197 2.134843 2.813034 3.860706 2.240124 10 H 3.480663 2.126862 4.090804 4.289089 3.851518 6 7 8 9 10 6 H 0.000000 7 H 4.289375 0.000000 8 C 4.090873 2.111580 0.000000 9 H 3.851557 3.097465 1.080703 0.000000 10 H 5.170118 2.478021 1.080296 1.803488 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 0.734183 0.579373 -0.000088 2 6 0 -0.734191 0.579380 -0.000483 3 6 0 1.505583 -0.510658 -0.000117 4 1 0 1.185049 1.576746 0.000322 5 1 0 1.120107 -1.520322 -0.000445 6 1 0 2.585114 -0.468397 0.000209 7 1 0 -1.185464 1.576468 0.001806 8 6 0 -1.505540 -0.510712 0.000413 9 1 0 -1.120013 -1.520305 0.003819 10 1 0 -2.585001 -0.468489 -0.004057 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6998931 5.8650487 4.5701574 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7011580146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 1\Butadiene cis min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000114 -0.000075 -0.000025 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469157605022E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-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 0.000058264 -0.000066386 0.000052070 2 6 0.000078095 -0.000161910 0.000294762 3 6 -0.000087127 0.000020685 -0.000005281 4 1 -0.000007086 0.000016934 -0.000009919 5 1 -0.000010559 0.000012410 -0.000001761 6 1 -0.000007870 0.000002530 -0.000005044 7 1 -0.000030572 0.000074310 -0.000217272 8 6 0.000022567 0.000116352 -0.000180423 9 1 0.000009728 -0.000001058 -0.000087165 10 1 -0.000025440 -0.000013866 0.000160034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294762 RMS 0.000095387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182481 RMS 0.000055431 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 8 9 10 DE= 1.39D-06 DEPred=-4.83D-07 R=-2.89D+00 Trust test=-2.89D+00 RLast= 1.47D-02 DXMaxT set to 1.69D-01 ITU= -1 1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00444 0.01177 0.02026 0.02255 0.02931 Eigenvalues --- 0.02953 0.03153 0.07557 0.13356 0.16000 Eigenvalues --- 0.16019 0.16066 0.16080 0.19515 0.22605 Eigenvalues --- 0.33676 0.34286 0.35728 0.35951 0.36182 Eigenvalues --- 0.37430 0.40811 0.59279 0.72152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-5.09293026D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.19914 0.75307 0.04779 Iteration 1 RMS(Cart)= 0.00258684 RMS(Int)= 0.00000702 Iteration 2 RMS(Cart)= 0.00000733 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77482 -0.00005 -0.00012 0.00011 -0.00001 2.77482 R2 2.52349 -0.00011 -0.00022 0.00014 -0.00007 2.52342 R3 2.06839 0.00002 0.00007 -0.00002 0.00005 2.06844 R4 2.06823 0.00006 0.00013 0.00004 0.00017 2.06840 R5 2.52353 -0.00010 -0.00003 -0.00017 -0.00020 2.52333 R6 2.04232 -0.00001 -0.00004 0.00002 -0.00002 2.04230 R7 2.04158 0.00000 0.00002 -0.00002 0.00000 2.04159 R8 2.04223 0.00001 0.00000 0.00003 0.00003 2.04227 R9 2.04146 0.00003 0.00011 -0.00003 0.00008 2.04154 A1 2.18667 0.00001 -0.00013 0.00018 0.00006 2.18672 A2 1.99535 -0.00001 -0.00007 0.00001 -0.00006 1.99529 A3 2.10117 0.00000 0.00020 -0.00019 0.00000 2.10117 A4 1.99581 -0.00006 -0.00020 -0.00013 -0.00033 1.99547 A5 2.18660 0.00002 -0.00018 0.00028 0.00010 2.18670 A6 2.10077 0.00005 0.00039 -0.00016 0.00024 2.10101 A7 2.16102 0.00000 -0.00004 0.00003 0.00000 2.16102 A8 2.14754 -0.00001 0.00001 -0.00002 -0.00001 2.14752 A9 1.97463 0.00001 0.00002 -0.00001 0.00002 1.97465 A10 2.16101 0.00000 0.00018 -0.00013 0.00006 2.16106 A11 2.14750 0.00000 0.00025 -0.00019 0.00006 2.14756 A12 1.97467 0.00000 -0.00043 0.00031 -0.00012 1.97456 D1 3.13939 0.00005 0.00205 -0.00129 0.00076 3.14015 D2 0.00123 -0.00003 -0.00184 0.00122 -0.00062 0.00061 D3 -0.00213 0.00004 0.00200 -0.00133 0.00067 -0.00146 D4 -3.14029 -0.00005 -0.00189 0.00118 -0.00071 -3.14100 D5 0.00001 -0.00001 0.00000 -0.00004 -0.00004 -0.00004 D6 -3.14156 -0.00001 -0.00001 -0.00007 -0.00008 3.14154 D7 3.14152 0.00001 0.00005 0.00000 0.00005 3.14158 D8 -0.00005 0.00000 0.00004 -0.00002 0.00002 -0.00003 D9 0.00254 -0.00003 -0.00185 -0.00351 -0.00537 -0.00283 D10 -3.13702 -0.00009 -0.00395 -0.00257 -0.00652 3.13964 D11 -3.13543 -0.00012 -0.00596 -0.00086 -0.00683 3.14093 D12 0.00819 -0.00018 -0.00806 0.00008 -0.00798 0.00021 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.010164 0.001800 NO RMS Displacement 0.002587 0.001200 NO Predicted change in Energy=-1.610163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.811263 0.593427 -0.000106 2 6 0 -3.973871 -0.303487 -0.000807 3 6 0 -1.534691 0.201655 0.000578 4 1 0 -3.063577 1.658522 -0.000197 5 1 0 -1.223116 -0.833194 0.000719 6 1 0 -0.705817 0.894581 0.001036 7 1 0 -4.940130 0.210689 0.000124 8 6 0 -3.918881 -1.637644 -0.000196 9 1 0 -2.997019 -2.201670 -0.001645 10 1 0 -4.799425 -2.263562 0.001020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468370 0.000000 3 C 1.335336 2.490937 0.000000 4 H 1.094573 2.162895 2.111860 0.000000 5 H 2.134821 2.801294 1.080737 3.097733 0.000000 6 H 2.126876 3.480739 1.080360 2.478435 1.803553 7 H 2.162998 1.094548 3.405451 2.370163 3.860815 8 C 2.490882 1.335290 3.011210 3.405327 2.813235 9 H 2.801263 2.134793 2.813251 3.860766 2.240417 10 H 3.480685 2.126837 4.090939 4.289046 3.851745 6 7 8 9 10 6 H 0.000000 7 H 4.289186 0.000000 8 C 4.090959 2.111701 0.000000 9 H 3.851803 3.097606 1.080721 0.000000 10 H 5.170251 2.478249 1.080339 1.803470 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 0.734170 0.579311 -0.000073 2 6 0 -0.734200 0.579292 -0.000427 3 6 0 1.505630 -0.510630 0.000173 4 1 0 1.184968 1.576744 -0.000039 5 1 0 1.120229 -1.520313 0.000170 6 1 0 2.585160 -0.468276 0.000386 7 1 0 -1.185195 1.576607 0.000844 8 6 0 -1.505580 -0.510649 0.000112 9 1 0 -1.120187 -1.520316 -0.001664 10 1 0 -2.585091 -0.468389 0.001593 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7024312 5.8648053 4.5701308 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7013377466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 1\Butadiene cis min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000083 -0.000014 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469143979913E-01 A.U. after 9 cycles NFock= 8 Conv=0.79D-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 0.000029205 -0.000036887 -0.000082563 2 6 0.000036082 -0.000005158 0.000181031 3 6 -0.000046158 0.000010780 -0.000001789 4 1 -0.000002169 0.000008606 0.000000938 5 1 -0.000006503 0.000006312 -0.000002252 6 1 -0.000004939 0.000001310 0.000006854 7 1 -0.000011052 0.000030992 -0.000032285 8 6 0.000011544 -0.000019173 -0.000094937 9 1 0.000007619 0.000004487 0.000043198 10 1 -0.000013629 -0.000001269 -0.000018196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181031 RMS 0.000044618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065525 RMS 0.000022464 Search for a local minimum. Step number 11 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 8 9 10 11 DE= -1.36D-06 DEPred=-1.61D-06 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-02 DXNew= 2.8407D-01 4.0679D-02 Trust test= 8.46D-01 RLast= 1.36D-02 DXMaxT set to 1.69D-01 ITU= 1 -1 1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.01176 0.01854 0.02224 0.02454 0.02951 Eigenvalues --- 0.03005 0.03591 0.10050 0.12864 0.15884 Eigenvalues --- 0.16002 0.16049 0.16083 0.17936 0.21702 Eigenvalues --- 0.33585 0.34563 0.35823 0.35950 0.36324 Eigenvalues --- 0.37335 0.40781 0.57726 0.75862 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-7.15127262D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.30249 0.13840 0.52335 0.03576 Iteration 1 RMS(Cart)= 0.00070350 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77482 -0.00003 -0.00008 0.00007 -0.00001 2.77481 R2 2.52342 -0.00006 -0.00010 0.00007 -0.00004 2.52338 R3 2.06844 0.00001 0.00001 0.00001 0.00002 2.06847 R4 2.06840 0.00002 -0.00002 0.00007 0.00005 2.06844 R5 2.52333 0.00002 0.00011 -0.00017 -0.00006 2.52327 R6 2.04230 -0.00001 -0.00001 0.00000 -0.00001 2.04229 R7 2.04159 0.00000 0.00001 -0.00002 0.00000 2.04158 R8 2.04227 0.00000 -0.00002 0.00003 0.00001 2.04228 R9 2.04154 0.00001 0.00002 0.00001 0.00003 2.04158 A1 2.18672 0.00000 -0.00013 0.00017 0.00004 2.18676 A2 1.99529 0.00000 0.00000 -0.00001 -0.00002 1.99527 A3 2.10117 0.00000 0.00014 -0.00016 -0.00002 2.10115 A4 1.99547 -0.00003 0.00009 -0.00024 -0.00016 1.99531 A5 2.18670 0.00001 -0.00020 0.00026 0.00006 2.18676 A6 2.10101 0.00002 0.00011 -0.00001 0.00010 2.10111 A7 2.16102 0.00000 -0.00002 0.00002 0.00000 2.16101 A8 2.14752 0.00000 0.00002 -0.00003 -0.00001 2.14751 A9 1.97465 0.00001 0.00001 0.00001 0.00001 1.97466 A10 2.16106 -0.00001 0.00009 -0.00010 -0.00001 2.16105 A11 2.14756 0.00000 0.00013 -0.00014 -0.00001 2.14755 A12 1.97456 0.00001 -0.00022 0.00025 0.00002 1.97458 D1 3.14015 0.00003 0.00090 0.00017 0.00107 3.14122 D2 0.00061 -0.00003 -0.00085 -0.00024 -0.00109 -0.00048 D3 -0.00146 0.00003 0.00093 0.00018 0.00110 -0.00036 D4 -3.14100 -0.00002 -0.00082 -0.00024 -0.00106 3.14112 D5 -0.00004 0.00000 0.00003 0.00001 0.00004 0.00000 D6 3.14154 0.00001 0.00005 0.00001 0.00006 -3.14158 D7 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D8 -0.00003 0.00000 0.00002 0.00001 0.00002 -0.00001 D9 -0.00283 0.00007 0.00245 0.00038 0.00283 0.00000 D10 3.13964 0.00004 0.00178 0.00028 0.00207 -3.14148 D11 3.14093 0.00001 0.00061 -0.00006 0.00055 3.14148 D12 0.00021 -0.00001 -0.00006 -0.00015 -0.00022 -0.00001 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002629 0.001800 NO RMS Displacement 0.000704 0.001200 YES Predicted change in Energy=-2.065204D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.811250 0.593380 0.000085 2 6 0 -3.973842 -0.303549 0.000032 3 6 0 -1.534674 0.201683 0.000399 4 1 0 -3.063601 1.658479 -0.000145 5 1 0 -1.223048 -0.833145 0.000651 6 1 0 -0.705846 0.894662 0.000434 7 1 0 -4.940050 0.210778 0.000123 8 6 0 -3.918912 -1.637678 -0.000238 9 1 0 -2.997060 -2.201737 -0.000444 10 1 0 -4.799505 -2.263558 -0.000371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468367 0.000000 3 C 1.335317 2.490943 0.000000 4 H 1.094586 2.162890 2.111841 0.000000 5 H 2.134796 2.801310 1.080731 3.097713 0.000000 6 H 2.126851 3.480733 1.080359 2.478392 1.803556 7 H 2.162909 1.094574 3.405388 2.370000 3.860813 8 C 2.490890 1.335259 3.011285 3.405320 2.813353 9 H 2.801286 2.134765 2.813362 3.860790 2.240573 10 H 3.480697 2.126818 4.091031 4.289025 3.851899 6 7 8 9 10 6 H 0.000000 7 H 4.289077 0.000000 8 C 4.091031 2.111756 0.000000 9 H 3.851928 3.097651 1.080729 0.000000 10 H 5.170338 2.478325 1.080356 1.803504 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 0.734166 0.579276 0.000021 2 6 0 -0.734200 0.579251 -0.000032 3 6 0 1.505662 -0.510616 0.000335 4 1 0 1.184947 1.576730 -0.000209 5 1 0 1.120304 -1.520308 0.000587 6 1 0 2.585188 -0.468203 0.000370 7 1 0 -1.185052 1.576660 0.000060 8 6 0 -1.505623 -0.510622 -0.000302 9 1 0 -1.120269 -1.520314 -0.000508 10 1 0 -2.585149 -0.468291 -0.000435 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7038004 5.8645955 4.5700695 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7013335896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 1\Butadiene cis min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000086 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469141955434E-01 A.U. after 9 cycles NFock= 8 Conv=0.24D-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 0.000014704 -0.000022493 0.000002916 2 6 0.000022764 0.000044546 -0.000006785 3 6 -0.000026396 0.000003550 0.000000429 4 1 -0.000001959 0.000004640 -0.000000375 5 1 -0.000004041 0.000002884 0.000000202 6 1 -0.000002133 0.000001107 -0.000000237 7 1 -0.000008939 0.000014178 0.000003883 8 6 0.000008503 -0.000053724 -0.000006290 9 1 0.000003662 0.000004179 0.000002981 10 1 -0.000006165 0.000001132 0.000003276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053724 RMS 0.000015736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048619 RMS 0.000011758 Search for a local minimum. Step number 12 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 8 9 10 11 12 DE= -2.02D-07 DEPred=-2.07D-07 R= 9.80D-01 Trust test= 9.80D-01 RLast= 4.17D-03 DXMaxT set to 1.69D-01 ITU= 0 1 -1 1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.01176 0.01859 0.02227 0.02573 0.02951 Eigenvalues --- 0.03018 0.04349 0.10937 0.12523 0.15618 Eigenvalues --- 0.16001 0.16032 0.16085 0.17272 0.22000 Eigenvalues --- 0.33549 0.34434 0.35833 0.35943 0.36534 Eigenvalues --- 0.37528 0.41701 0.63217 0.77110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.82590 0.04469 0.02434 0.08977 0.01530 Iteration 1 RMS(Cart)= 0.00004377 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77481 -0.00002 -0.00002 -0.00002 -0.00005 2.77476 R2 2.52338 -0.00003 -0.00002 -0.00002 -0.00004 2.52334 R3 2.06847 0.00000 0.00000 0.00001 0.00001 2.06848 R4 2.06844 0.00001 0.00001 0.00002 0.00003 2.06848 R5 2.52327 0.00005 0.00002 0.00005 0.00007 2.52334 R6 2.04229 0.00000 0.00000 -0.00001 -0.00001 2.04228 R7 2.04158 0.00000 0.00000 -0.00001 0.00000 2.04158 R8 2.04228 0.00000 0.00000 0.00000 0.00000 2.04228 R9 2.04158 0.00000 0.00000 0.00000 0.00001 2.04158 A1 2.18676 0.00000 -0.00004 0.00003 -0.00001 2.18676 A2 1.99527 0.00000 0.00000 0.00000 0.00000 1.99527 A3 2.10115 0.00000 0.00004 -0.00003 0.00001 2.10116 A4 1.99531 -0.00001 0.00003 -0.00006 -0.00004 1.99528 A5 2.18676 0.00000 -0.00004 0.00004 0.00000 2.18676 A6 2.10111 0.00001 0.00001 0.00002 0.00004 2.10115 A7 2.16101 0.00000 -0.00001 -0.00001 -0.00001 2.16100 A8 2.14751 0.00000 0.00001 -0.00001 0.00000 2.14751 A9 1.97466 0.00000 0.00000 0.00002 0.00002 1.97468 A10 2.16105 0.00000 0.00003 -0.00005 -0.00003 2.16103 A11 2.14755 0.00000 0.00004 -0.00006 -0.00002 2.14753 A12 1.97458 0.00001 -0.00006 0.00011 0.00004 1.97463 D1 3.14122 0.00000 -0.00003 -0.00005 -0.00008 3.14114 D2 -0.00048 0.00000 0.00004 -0.00002 0.00002 -0.00047 D3 -0.00036 0.00000 -0.00003 -0.00005 -0.00008 -0.00043 D4 3.14112 0.00000 0.00004 -0.00002 0.00002 3.14114 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14158 0.00000 0.00000 0.00000 0.00000 3.14157 D8 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D9 0.00000 0.00000 -0.00003 0.00004 0.00001 0.00001 D10 -3.14148 0.00000 -0.00005 -0.00006 -0.00012 3.14159 D11 3.14148 0.00000 0.00004 0.00007 0.00011 3.14159 D12 -0.00001 0.00000 0.00002 -0.00003 -0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000101 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-4.909038D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4684 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3353 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0946 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3353 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0807 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.2924 -DE/DX = 0.0 ! ! A2 A(2,1,4) 114.3207 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.387 -DE/DX = 0.0 ! ! A4 A(1,2,7) 114.3231 -DE/DX = 0.0 ! ! A5 A(1,2,8) 125.2922 -DE/DX = 0.0 ! ! A6 A(7,2,8) 120.3847 -DE/DX = 0.0 ! ! A7 A(1,3,5) 123.8168 -DE/DX = 0.0 ! ! A8 A(1,3,6) 123.0434 -DE/DX = 0.0 ! ! A9 A(5,3,6) 113.1398 -DE/DX = 0.0 ! ! A10 A(2,8,9) 123.8192 -DE/DX = 0.0 ! ! A11 A(2,8,10) 123.0456 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1352 -DE/DX = 0.0 ! ! D1 D(3,1,2,7) 179.9788 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -0.0277 -DE/DX = 0.0 ! ! D3 D(4,1,2,7) -0.0204 -DE/DX = 0.0 ! ! D4 D(4,1,2,8) 179.9731 -DE/DX = 0.0 ! ! D5 D(2,1,3,5) -0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,3,6) -179.9995 -DE/DX = 0.0 ! ! D7 D(4,1,3,5) 179.999 -DE/DX = 0.0 ! ! D8 D(4,1,3,6) -0.0004 -DE/DX = 0.0 ! ! D9 D(1,2,8,9) 0.0002 -DE/DX = 0.0 ! ! D10 D(1,2,8,10) 180.0065 -DE/DX = 0.0 ! ! D11 D(7,2,8,9) 179.9934 -DE/DX = 0.0 ! ! D12 D(7,2,8,10) -0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.811250 0.593380 0.000085 2 6 0 -3.973842 -0.303549 0.000032 3 6 0 -1.534674 0.201683 0.000399 4 1 0 -3.063601 1.658479 -0.000145 5 1 0 -1.223048 -0.833145 0.000651 6 1 0 -0.705846 0.894662 0.000434 7 1 0 -4.940050 0.210778 0.000123 8 6 0 -3.918912 -1.637678 -0.000238 9 1 0 -2.997060 -2.201737 -0.000444 10 1 0 -4.799505 -2.263558 -0.000371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468367 0.000000 3 C 1.335317 2.490943 0.000000 4 H 1.094586 2.162890 2.111841 0.000000 5 H 2.134796 2.801310 1.080731 3.097713 0.000000 6 H 2.126851 3.480733 1.080359 2.478392 1.803556 7 H 2.162909 1.094574 3.405388 2.370000 3.860813 8 C 2.490890 1.335259 3.011285 3.405320 2.813353 9 H 2.801286 2.134765 2.813362 3.860790 2.240573 10 H 3.480697 2.126818 4.091031 4.289025 3.851899 6 7 8 9 10 6 H 0.000000 7 H 4.289077 0.000000 8 C 4.091031 2.111756 0.000000 9 H 3.851928 3.097651 1.080729 0.000000 10 H 5.170338 2.478325 1.080356 1.803504 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 0.734166 0.579276 0.000021 2 6 0 -0.734200 0.579251 -0.000032 3 6 0 1.505662 -0.510616 0.000335 4 1 0 1.184947 1.576730 -0.000209 5 1 0 1.120304 -1.520308 0.000587 6 1 0 2.585188 -0.468203 0.000370 7 1 0 -1.185052 1.576660 0.000060 8 6 0 -1.505623 -0.510622 -0.000302 9 1 0 -1.120269 -1.520314 -0.000508 10 1 0 -2.585149 -0.468291 -0.000435 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7038004 5.8645955 4.5700695 ********************************************************************** 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 -- -1.03446 -0.94038 -0.80967 -0.67671 -0.62061 Alpha occ. eigenvalues -- -0.55081 -0.52089 -0.45603 -0.43938 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01104 0.07396 0.16136 0.18990 0.21343 Alpha virt. eigenvalues -- 0.21558 0.21592 0.23005 0.23271 0.23404 Alpha virt. eigenvalues -- 0.24474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113699 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113695 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.323740 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862345 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848476 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851738 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 0.862345 0.000000 0.000000 0.000000 8 C 0.000000 4.323752 0.000000 0.000000 9 H 0.000000 0.000000 0.848474 0.000000 10 H 0.000000 0.000000 0.000000 0.851737 Mulliken charges: 1 1 C -0.113699 2 C -0.113695 3 C -0.323740 4 H 0.137655 5 H 0.151524 6 H 0.148262 7 H 0.137655 8 C -0.323752 9 H 0.151526 10 H 0.148263 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023956 2 C 0.023960 3 C -0.023953 8 C -0.023963 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0724 Z= -0.0002 Tot= 0.0724 N-N= 7.070133358957D+01 E-N=-1.145176158372D+02 KE=-1.311514276729D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C4H6|ST3515|23-Jan-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.8112497067,0.5933796065,0.0000848875|C,-3.97384153 4,-0.3035488414,0.0000316512|C,-1.5346744895,0.2016830768,0.000398673| H,-3.063601448,1.6584792272,-0.0001452519|H,-1.2230483466,-0.833144596 8,0.0006507782|H,-0.7058462779,0.8946617188,0.0004341497|H,-4.94005031 41,0.2107784883,0.0001232537|C,-3.9189123609,-1.6376776991,-0.00023784 72|H,-2.997060322,-2.2017374686,-0.0004441512|H,-4.7995046703,-2.26355 80617,-0.000370783||Version=EM64W-G09RevD.01|State=1-A|HF=0.0469142|RM SD=2.400e-009|RMSF=1.574e-005|Dipole=-0.0174092,0.022538,-0.0000591|PG =C01 [X(C4H6)]||@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 11:39:33 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 1\Butadiene cis min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8112497067,0.5933796065,0.0000848875 C,0,-3.973841534,-0.3035488414,0.0000316512 C,0,-1.5346744895,0.2016830768,0.000398673 H,0,-3.063601448,1.6584792272,-0.0001452519 H,0,-1.2230483466,-0.8331445968,0.0006507782 H,0,-0.7058462779,0.8946617188,0.0004341497 H,0,-4.9400503141,0.2107784883,0.0001232537 C,0,-3.9189123609,-1.6376776991,-0.0002378472 H,0,-2.997060322,-2.2017374686,-0.0004441512 H,0,-4.7995046703,-2.2635580617,-0.000370783 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4684 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3353 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0946 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0946 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3353 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0807 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.0804 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0807 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0804 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 125.2924 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 114.3207 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.387 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 114.3231 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.2922 calculate D2E/DX2 analytically ! ! A6 A(7,2,8) 120.3847 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 123.8168 calculate D2E/DX2 analytically ! ! A8 A(1,3,6) 123.0434 calculate D2E/DX2 analytically ! ! A9 A(5,3,6) 113.1398 calculate D2E/DX2 analytically ! ! A10 A(2,8,9) 123.8192 calculate D2E/DX2 analytically ! ! A11 A(2,8,10) 123.0456 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.1352 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,7) 179.9788 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) -0.0277 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,7) -0.0204 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,8) 179.9731 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,5) -0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,6) -179.9995 calculate D2E/DX2 analytically ! ! D7 D(4,1,3,5) 179.999 calculate D2E/DX2 analytically ! ! D8 D(4,1,3,6) -0.0004 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,9) 0.0002 calculate D2E/DX2 analytically ! ! D10 D(1,2,8,10) -179.9935 calculate D2E/DX2 analytically ! ! D11 D(7,2,8,9) 179.9934 calculate D2E/DX2 analytically ! ! D12 D(7,2,8,10) -0.0003 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.811250 0.593380 0.000085 2 6 0 -3.973842 -0.303549 0.000032 3 6 0 -1.534674 0.201683 0.000399 4 1 0 -3.063601 1.658479 -0.000145 5 1 0 -1.223048 -0.833145 0.000651 6 1 0 -0.705846 0.894662 0.000434 7 1 0 -4.940050 0.210778 0.000123 8 6 0 -3.918912 -1.637678 -0.000238 9 1 0 -2.997060 -2.201737 -0.000444 10 1 0 -4.799505 -2.263558 -0.000371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468367 0.000000 3 C 1.335317 2.490943 0.000000 4 H 1.094586 2.162890 2.111841 0.000000 5 H 2.134796 2.801310 1.080731 3.097713 0.000000 6 H 2.126851 3.480733 1.080359 2.478392 1.803556 7 H 2.162909 1.094574 3.405388 2.370000 3.860813 8 C 2.490890 1.335259 3.011285 3.405320 2.813353 9 H 2.801286 2.134765 2.813362 3.860790 2.240573 10 H 3.480697 2.126818 4.091031 4.289025 3.851899 6 7 8 9 10 6 H 0.000000 7 H 4.289077 0.000000 8 C 4.091031 2.111756 0.000000 9 H 3.851928 3.097651 1.080729 0.000000 10 H 5.170338 2.478325 1.080356 1.803504 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 0.734166 0.579276 0.000021 2 6 0 -0.734200 0.579251 -0.000032 3 6 0 1.505662 -0.510616 0.000335 4 1 0 1.184947 1.576730 -0.000209 5 1 0 1.120304 -1.520308 0.000587 6 1 0 2.585188 -0.468203 0.000370 7 1 0 -1.185052 1.576660 0.000060 8 6 0 -1.505623 -0.510622 -0.000302 9 1 0 -1.120269 -1.520314 -0.000508 10 1 0 -2.585149 -0.468291 -0.000435 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7038004 5.8645955 4.5700695 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7013335896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 1\Butadiene cis min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469141955436E-01 A.U. after 2 cycles NFock= 1 Conv=0.35D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.80D-01 Max=3.51D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.52D-02 Max=2.54D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.70D-03 Max=3.24D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=9.27D-04 Max=3.80D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.46D-05 Max=2.93D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=9.07D-06 Max=3.29D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=7.41D-07 Max=3.23D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 8 RMS=7.70D-08 Max=3.32D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=7.21D-09 Max=3.25D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 32.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03446 -0.94038 -0.80967 -0.67671 -0.62061 Alpha occ. eigenvalues -- -0.55081 -0.52089 -0.45603 -0.43938 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01104 0.07396 0.16136 0.18990 0.21343 Alpha virt. eigenvalues -- 0.21558 0.21592 0.23005 0.23271 0.23404 Alpha virt. eigenvalues -- 0.24474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113699 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113695 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.323740 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862345 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848476 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851738 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 0.862345 0.000000 0.000000 0.000000 8 C 0.000000 4.323752 0.000000 0.000000 9 H 0.000000 0.000000 0.848474 0.000000 10 H 0.000000 0.000000 0.000000 0.851737 Mulliken charges: 1 1 C -0.113699 2 C -0.113695 3 C -0.323740 4 H 0.137655 5 H 0.151524 6 H 0.148262 7 H 0.137655 8 C -0.323752 9 H 0.151526 10 H 0.148263 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023956 2 C 0.023960 3 C -0.023953 8 C -0.023963 APT charges: 1 1 C -0.088062 2 C -0.088044 3 C -0.417541 4 H 0.148765 5 H 0.158500 6 H 0.198333 7 H 0.148766 8 C -0.417557 9 H 0.158501 10 H 0.198335 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060703 2 C 0.060722 3 C -0.060708 8 C -0.060721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0724 Z= -0.0002 Tot= 0.0724 N-N= 7.070133358957D+01 E-N=-1.145176158365D+02 KE=-1.311514276746D+01 Exact polarizability: 52.709 -0.001 38.969 0.010 -0.001 6.698 Approx polarizability: 31.954 -0.001 31.702 0.006 -0.001 4.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -83.1535 -3.7463 -2.2284 -0.0009 0.0115 0.3109 Low frequencies --- 4.0375 283.3279 479.2285 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.6622568 1.5548814 6.0239185 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -83.1518 283.3279 479.2285 Red. masses -- 1.5045 2.5507 1.1349 Frc consts -- 0.0061 0.1206 0.1536 IR Inten -- 0.0000 0.5852 7.9515 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 0.00 -0.10 0.00 0.00 0.00 -0.07 2 6 0.00 0.00 0.13 0.00 -0.10 0.00 0.00 0.00 -0.07 3 6 0.00 0.00 0.08 0.24 0.07 0.00 0.00 0.00 0.04 4 1 0.00 0.00 -0.50 -0.11 -0.03 0.00 0.00 0.00 0.22 5 1 0.00 0.00 0.46 0.49 -0.02 0.00 0.00 0.00 -0.39 6 1 0.00 0.00 -0.11 0.23 0.35 0.00 0.00 0.00 0.54 7 1 0.00 0.00 0.50 0.11 -0.03 0.00 0.00 0.00 0.22 8 6 0.00 0.00 -0.08 -0.24 0.07 0.00 0.00 0.00 0.04 9 1 0.00 0.00 -0.46 -0.49 -0.02 0.00 0.00 0.00 -0.39 10 1 0.00 0.00 0.11 -0.23 0.35 0.00 0.00 0.00 0.54 4 5 6 A A A Frequencies -- 559.2029 680.7172 910.5588 Red. masses -- 2.3532 1.3047 1.5080 Frc consts -- 0.4336 0.3562 0.7366 IR Inten -- 0.1810 0.0000 4.4430 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.19 0.00 0.00 0.00 0.12 0.08 0.01 0.00 2 6 0.13 -0.19 0.00 0.00 0.00 -0.12 -0.08 0.01 0.00 3 6 -0.08 0.06 0.00 0.00 0.00 -0.01 0.12 0.02 0.00 4 1 0.04 0.20 0.00 0.00 0.00 0.12 -0.03 0.05 0.00 5 1 -0.48 0.19 0.00 0.00 0.00 0.40 -0.37 0.16 0.00 6 1 -0.08 -0.35 0.00 0.00 0.00 -0.56 0.11 -0.55 0.00 7 1 0.04 -0.20 0.00 0.00 0.00 -0.12 0.03 0.05 0.00 8 6 -0.08 -0.06 0.00 0.00 0.00 0.01 -0.12 0.02 0.00 9 1 -0.48 -0.19 0.00 0.00 0.00 -0.40 0.37 0.16 0.00 10 1 -0.08 0.35 0.00 0.00 0.00 0.56 -0.11 -0.55 0.00 7 8 9 A A A Frequencies -- 937.5161 985.4255 1042.0073 Red. masses -- 1.1598 1.4441 1.3553 Frc consts -- 0.6006 0.8262 0.8670 IR Inten -- 40.5160 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 -0.04 2 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 0.04 3 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.12 4 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 -0.02 5 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 -0.50 6 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 -0.48 7 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 0.02 8 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.12 9 1 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 0.00 0.51 10 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 0.48 10 11 12 A A A Frequencies -- 1043.9114 1048.9459 1132.8267 Red. masses -- 1.5816 1.3259 1.7289 Frc consts -- 1.0155 0.8596 1.3072 IR Inten -- 28.3820 157.4780 0.2439 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.00 0.00 0.00 0.03 0.14 0.09 0.00 2 6 0.07 -0.08 0.00 0.00 0.00 0.03 -0.14 0.09 0.00 3 6 -0.12 -0.04 0.00 0.00 0.00 -0.12 0.02 -0.07 0.00 4 1 0.23 -0.01 0.00 0.00 0.00 0.05 0.57 -0.13 0.00 5 1 0.37 -0.17 0.00 0.00 0.00 0.51 0.31 -0.15 0.00 6 1 -0.09 0.50 0.00 0.00 0.00 0.47 0.04 0.02 0.00 7 1 0.23 0.01 0.00 0.00 0.00 0.05 -0.57 -0.13 0.00 8 6 -0.12 0.04 0.00 0.00 0.00 -0.12 -0.02 -0.07 0.00 9 1 0.37 0.17 0.00 0.00 0.00 0.51 -0.31 -0.15 0.00 10 1 -0.09 -0.50 0.00 0.00 0.00 0.47 -0.04 0.02 0.00 13 14 15 A A A Frequencies -- 1268.6031 1299.4586 1330.9083 Red. masses -- 1.1187 1.2651 1.1003 Frc consts -- 1.0608 1.2586 1.1483 IR Inten -- 0.5128 0.0111 10.2104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.08 -0.05 0.00 -0.03 0.03 0.00 2 6 -0.04 0.02 0.00 0.08 -0.05 0.00 -0.03 -0.03 0.00 3 6 0.01 0.06 0.00 0.02 0.05 0.00 -0.02 0.04 0.00 4 1 0.58 -0.28 0.00 0.52 -0.30 0.00 0.19 -0.07 0.00 5 1 -0.22 0.14 0.00 -0.30 0.16 0.00 0.45 -0.14 0.00 6 1 0.00 0.10 0.00 0.00 0.11 0.00 0.00 -0.49 0.00 7 1 0.58 0.28 0.00 -0.52 -0.30 0.00 0.19 0.07 0.00 8 6 0.01 -0.06 0.00 -0.02 0.05 0.00 -0.02 -0.04 0.00 9 1 -0.22 -0.14 0.00 0.30 0.16 0.00 0.45 0.14 0.00 10 1 0.00 -0.10 0.00 0.00 0.11 0.00 0.00 0.49 0.00 16 17 18 A A A Frequencies -- 1351.5834 1774.7147 1778.2886 Red. masses -- 1.2904 9.0305 8.1765 Frc consts -- 1.3888 16.7578 15.2343 IR Inten -- 31.9677 0.2052 0.1431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.00 -0.37 0.32 0.00 0.24 -0.34 0.00 2 6 0.09 -0.01 0.00 0.35 0.29 0.00 0.26 0.36 0.00 3 6 -0.02 0.07 0.00 0.23 -0.32 0.00 -0.21 0.30 0.00 4 1 0.12 -0.08 0.00 -0.02 0.22 0.00 -0.29 -0.04 0.00 5 1 0.42 -0.11 0.00 -0.12 -0.19 0.00 0.11 0.18 0.00 6 1 -0.01 -0.53 0.00 0.20 -0.01 0.00 -0.20 -0.05 0.00 7 1 -0.12 -0.08 0.00 0.04 0.22 0.00 -0.28 0.05 0.00 8 6 0.02 0.07 0.00 -0.22 -0.29 0.00 -0.23 -0.32 0.00 9 1 -0.42 -0.11 0.00 0.11 -0.18 0.00 0.12 -0.19 0.00 10 1 0.01 -0.53 0.00 -0.18 -0.01 0.00 -0.21 0.05 0.00 19 20 21 A A A Frequencies -- 2719.7571 2722.3679 2744.8353 Red. masses -- 1.0798 1.0848 1.0820 Frc consts -- 4.7060 4.7370 4.8030 IR Inten -- 31.7215 1.2278 48.1399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.00 0.02 0.00 0.02 0.04 0.00 2 6 -0.01 0.02 0.00 0.00 0.02 0.00 0.02 -0.04 0.00 3 6 0.04 0.03 0.00 -0.04 -0.03 0.00 0.03 0.02 0.00 4 1 0.16 0.36 0.00 -0.13 -0.28 0.00 -0.24 -0.54 0.00 5 1 -0.13 -0.42 0.00 0.14 0.44 0.00 -0.07 -0.24 0.00 6 1 -0.39 0.01 0.00 0.43 -0.01 0.00 -0.30 0.01 0.00 7 1 0.16 -0.36 0.00 0.13 -0.29 0.00 -0.24 0.54 0.00 8 6 0.04 -0.03 0.00 0.04 -0.03 0.00 0.03 -0.02 0.00 9 1 -0.13 0.42 0.00 -0.14 0.44 0.00 -0.07 0.24 0.00 10 1 -0.39 -0.01 0.00 -0.43 -0.01 0.00 -0.30 -0.01 0.00 22 23 24 A A A Frequencies -- 2754.3244 2782.7120 2789.2722 Red. masses -- 1.0849 1.0552 1.0544 Frc consts -- 4.8493 4.8143 4.8331 IR Inten -- 134.3765 142.0043 73.8320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.02 0.00 0.03 -0.04 0.00 -0.03 0.04 0.00 4 1 0.26 0.58 0.00 0.02 0.04 0.00 -0.01 -0.02 0.00 5 1 0.06 0.20 0.00 0.18 0.46 0.00 -0.17 -0.46 0.00 6 1 0.22 0.00 0.00 -0.51 -0.02 0.00 0.51 0.02 0.00 7 1 -0.26 0.58 0.00 0.02 -0.04 0.00 0.01 -0.02 0.00 8 6 0.03 -0.02 0.00 0.03 0.04 0.00 0.03 0.04 0.00 9 1 -0.06 0.20 0.00 0.17 -0.46 0.00 0.17 -0.46 0.00 10 1 -0.23 0.00 0.00 -0.50 0.02 0.00 -0.51 0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.16956 307.73498 394.90454 X 1.00000 0.00000 -0.00017 Y 0.00000 1.00000 0.00003 Z 0.00017 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99362 0.28146 0.21933 Rotational constants (GHZ): 20.70380 5.86460 4.57007 1 imaginary frequencies ignored. Zero-point vibrational energy 205880.3 (Joules/Mol) 49.20657 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.65 689.50 804.57 979.40 1310.09 (Kelvin) 1348.87 1417.81 1499.21 1501.95 1509.20 1629.88 1825.23 1869.63 1914.88 1944.62 2553.42 2558.56 3913.12 3916.88 3949.20 3962.85 4003.70 4013.14 Zero-point correction= 0.078416 (Hartree/Particle) Thermal correction to Energy= 0.082533 Thermal correction to Enthalpy= 0.083477 Thermal correction to Gibbs Free Energy= 0.052311 Sum of electronic and zero-point Energies= 0.125330 Sum of electronic and thermal Energies= 0.129447 Sum of electronic and thermal Enthalpies= 0.130391 Sum of electronic and thermal Free Energies= 0.099225 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.790 14.153 65.594 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.012 8.191 3.835 Vibration 1 0.682 1.705 1.513 Vibration 2 0.836 1.296 0.712 Vibration 3 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.868265D-24 -24.061348 -55.403301 Total V=0 0.101689D+13 12.007273 27.647767 Vib (Bot) 0.150896D-35 -35.821323 -82.481644 Vib (Bot) 1 0.677387D+00 -0.169163 -0.389512 Vib (Bot) 2 0.349222D+00 -0.456898 -1.052047 Vib (Bot) 3 0.278151D+00 -0.555719 -1.279590 Vib (V=0) 0.176725D+01 0.247297 0.569423 Vib (V=0) 1 0.134193D+01 0.127731 0.294112 Vib (V=0) 2 0.110988D+01 0.045277 0.104254 Vib (V=0) 3 0.107216D+01 0.030260 0.069676 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368437D+05 4.566363 10.514440 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014704 -0.000022493 0.000002916 2 6 0.000022765 0.000044547 -0.000006785 3 6 -0.000026396 0.000003550 0.000000429 4 1 -0.000001959 0.000004640 -0.000000375 5 1 -0.000004042 0.000002884 0.000000202 6 1 -0.000002133 0.000001107 -0.000000237 7 1 -0.000008939 0.000014178 0.000003883 8 6 0.000008503 -0.000053724 -0.000006290 9 1 0.000003662 0.000004179 0.000002981 10 1 -0.000006165 0.000001132 0.000003275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053724 RMS 0.000015736 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048619 RMS 0.000011758 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00095 0.01859 0.02024 0.02610 0.02669 Eigenvalues --- 0.04663 0.04663 0.08556 0.08612 0.10521 Eigenvalues --- 0.10524 0.11166 0.11553 0.13746 0.16950 Eigenvalues --- 0.26849 0.26927 0.27687 0.27893 0.28078 Eigenvalues --- 0.28149 0.43038 0.77072 0.78361 Eigenvalue 1 is -9.48D-04 should be greater than 0.000000 Eigenvector: D2 D4 D1 D3 D7 1 -0.51728 -0.49950 -0.49949 -0.48171 -0.02237 D11 D8 D12 D10 D6 1 -0.02236 -0.01125 -0.01125 0.00754 0.00753 Angle between quadratic step and forces= 79.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022452 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77481 -0.00002 0.00000 -0.00005 -0.00005 2.77476 R2 2.52338 -0.00003 0.00000 -0.00004 -0.00004 2.52334 R3 2.06847 0.00000 0.00000 0.00003 0.00003 2.06849 R4 2.06844 0.00001 0.00000 0.00005 0.00005 2.06849 R5 2.52327 0.00005 0.00000 0.00007 0.00007 2.52334 R6 2.04229 0.00000 0.00000 -0.00001 -0.00001 2.04228 R7 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R8 2.04228 0.00000 0.00000 -0.00001 -0.00001 2.04228 R9 2.04158 0.00000 0.00000 0.00001 0.00001 2.04158 A1 2.18676 0.00000 0.00000 -0.00001 -0.00001 2.18676 A2 1.99527 0.00000 0.00000 0.00000 0.00000 1.99527 A3 2.10115 0.00000 0.00000 0.00001 0.00001 2.10116 A4 1.99531 -0.00001 0.00000 -0.00004 -0.00004 1.99527 A5 2.18676 0.00000 0.00000 0.00000 0.00000 2.18676 A6 2.10111 0.00001 0.00000 0.00005 0.00005 2.10116 A7 2.16101 0.00000 0.00000 -0.00002 -0.00002 2.16099 A8 2.14751 0.00000 0.00000 -0.00001 -0.00001 2.14751 A9 1.97466 0.00000 0.00000 0.00002 0.00002 1.97469 A10 2.16105 0.00000 0.00000 -0.00006 -0.00006 2.16099 A11 2.14755 0.00000 0.00000 -0.00004 -0.00004 2.14751 A12 1.97458 0.00001 0.00000 0.00010 0.00010 1.97469 D1 3.14122 0.00000 0.00000 -0.00047 -0.00047 3.14075 D2 -0.00048 0.00000 0.00000 -0.00039 -0.00039 -0.00087 D3 -0.00036 0.00000 0.00000 -0.00046 -0.00046 -0.00081 D4 3.14112 0.00000 0.00000 -0.00037 -0.00037 3.14075 D5 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D6 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D7 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14155 D8 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D9 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D10 -3.14148 0.00000 0.00000 -0.00010 -0.00010 -3.14158 D11 3.14148 0.00000 0.00000 0.00008 0.00008 3.14155 D12 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000630 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-6.011765D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4684 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3353 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0946 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3353 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0807 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.2924 -DE/DX = 0.0 ! ! A2 A(2,1,4) 114.3207 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.387 -DE/DX = 0.0 ! ! A4 A(1,2,7) 114.3231 -DE/DX = 0.0 ! ! A5 A(1,2,8) 125.2922 -DE/DX = 0.0 ! ! A6 A(7,2,8) 120.3847 -DE/DX = 0.0 ! ! A7 A(1,3,5) 123.8168 -DE/DX = 0.0 ! ! A8 A(1,3,6) 123.0434 -DE/DX = 0.0 ! ! A9 A(5,3,6) 113.1398 -DE/DX = 0.0 ! ! A10 A(2,8,9) 123.8192 -DE/DX = 0.0 ! ! A11 A(2,8,10) 123.0456 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1352 -DE/DX = 0.0 ! ! D1 D(3,1,2,7) 179.9788 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -0.0277 -DE/DX = 0.0 ! ! D3 D(4,1,2,7) -0.0204 -DE/DX = 0.0 ! ! D4 D(4,1,2,8) 179.9731 -DE/DX = 0.0 ! ! D5 D(2,1,3,5) -0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,3,6) -179.9995 -DE/DX = 0.0 ! ! D7 D(4,1,3,5) 179.999 -DE/DX = 0.0 ! ! D8 D(4,1,3,6) -0.0004 -DE/DX = 0.0 ! ! D9 D(1,2,8,9) 0.0002 -DE/DX = 0.0 ! ! D10 D(1,2,8,10) -179.9935 -DE/DX = 0.0 ! ! D11 D(7,2,8,9) 179.9934 -DE/DX = 0.0 ! ! 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COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 11:39:36 2018.