Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4748. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Jan-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_butdiene.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 3.16875 4.26958 2.46602 C 1.62875 4.26949 2.46549 C 0.96372 3.1177 2.46644 H 3.71895 5.22172 2.46596 H 1.07862 5.22177 2.46454 H -0.10628 3.11773 2.46627 C 3.03172 2.9469 2.49122 H 1.49869 2.19104 2.46738 H 3.89832 2.31939 2.50318 H 2.05488 2.51029 2.49954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,4) 1.0997 estimate D2E/DX2 ! ! R3 R(1,7) 1.33 estimate D2E/DX2 ! ! R4 R(2,3) 1.33 estimate D2E/DX2 ! ! R5 R(2,5) 1.0998 estimate D2E/DX2 ! ! R6 R(3,6) 1.07 estimate D2E/DX2 ! ! R7 R(3,8) 1.07 estimate D2E/DX2 ! ! R8 R(7,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.0249 estimate D2E/DX2 ! ! A2 A(2,1,7) 84.0837 estimate D2E/DX2 ! ! A3 A(4,1,7) 155.8701 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0047 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.0113 estimate D2E/DX2 ! ! A6 A(3,2,5) 119.984 estimate D2E/DX2 ! ! A7 A(2,3,6) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A9 A(6,3,8) 120.0 estimate D2E/DX2 ! ! A10 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A11 A(1,7,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,7,10) 120.0 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -179.9563 estimate D2E/DX2 ! ! D2 D(4,1,2,5) 0.0311 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -1.035 estimate D2E/DX2 ! ! D4 D(7,1,2,5) 178.9524 estimate D2E/DX2 ! ! D5 D(2,1,7,9) 179.9802 estimate D2E/DX2 ! ! D6 D(2,1,7,10) -0.0198 estimate D2E/DX2 ! ! D7 D(4,1,7,9) -2.3047 estimate D2E/DX2 ! ! D8 D(4,1,7,10) 177.6953 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 179.9881 estimate D2E/DX2 ! ! D10 D(1,2,3,8) -0.0119 estimate D2E/DX2 ! ! D11 D(5,2,3,6) 0.0007 estimate D2E/DX2 ! ! D12 D(5,2,3,8) -179.9993 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 3.168746 4.269579 2.466020 2 6 0 1.628746 4.269493 2.465491 3 6 0 0.963715 3.117697 2.466441 4 1 0 3.718946 5.221722 2.465961 5 1 0 1.078624 5.221774 2.464538 6 1 0 -0.106285 3.117726 2.466266 7 6 0 3.031720 2.946897 2.491221 8 1 0 1.498691 2.191037 2.467380 9 1 0 3.898317 2.319388 2.503177 10 1 0 2.054885 2.510293 2.499540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.487768 1.330000 0.000000 4 H 1.099680 2.296884 3.466730 0.000000 5 H 2.296799 1.099761 2.107213 2.640322 0.000000 6 H 3.471684 2.082523 1.070000 4.365683 2.414753 7 C 1.330000 1.928279 2.075194 2.376499 2.998394 8 H 2.666351 2.082523 1.070000 3.756939 3.059712 9 H 2.082523 2.992538 3.041469 2.908110 4.046728 10 H 2.082523 1.810398 1.249275 3.181521 2.882090 6 7 8 9 10 6 H 0.000000 7 C 3.142750 0.000000 8 H 1.853294 1.709407 0.000000 9 H 4.083569 1.070000 2.403323 0.000000 10 H 2.245158 1.070000 0.642114 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 1.110997 0.464515 -0.006943 2 6 0 -0.402181 0.750520 0.002708 3 6 0 -1.269656 -0.257615 -0.004248 4 1 0 1.828546 1.297809 -0.000469 5 1 0 -0.765755 1.788366 0.015565 6 1 0 -2.321003 -0.058813 0.002651 7 6 0 0.730678 -0.809892 0.005033 8 1 0 -0.916203 -1.267474 -0.016745 9 1 0 1.465614 -1.587561 0.004556 10 1 0 -0.310230 -1.057498 0.015145 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9145500 9.1906642 6.0746359 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 74.7619417698 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=887893. 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) = 0.417244918879 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 1.0315 ********************************************************************** 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 -- -1.20410 -0.90158 -0.84706 -0.65416 -0.64410 Alpha occ. eigenvalues -- -0.57849 -0.50809 -0.44478 -0.41480 -0.35104 Alpha occ. eigenvalues -- -0.34759 Alpha virt. eigenvalues -- 0.01947 0.06345 0.13595 0.15847 0.20213 Alpha virt. eigenvalues -- 0.20719 0.21491 0.22864 0.23409 0.25448 Alpha virt. eigenvalues -- 0.28495 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165190 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.992478 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.517737 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.825490 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.876574 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826722 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 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 C 4.492408 0.000000 0.000000 0.000000 8 H 0.000000 0.745538 0.000000 0.000000 9 H 0.000000 0.000000 0.869304 0.000000 10 H 0.000000 0.000000 0.000000 0.688559 Mulliken charges: 1 1 C -0.165190 2 C 0.007522 3 C -0.517737 4 H 0.174510 5 H 0.123426 6 H 0.173278 7 C -0.492408 8 H 0.254462 9 H 0.130696 10 H 0.311441 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009320 2 C 0.130949 3 C -0.089997 7 C -0.050271 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6054 Y= 0.3001 Z= 0.0161 Tot= 0.6759 N-N= 7.476194176985D+01 E-N=-1.216696177407D+02 KE=-1.322819130610D+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 -0.070712020 0.006506932 0.001341279 2 6 -0.019517240 0.107428486 -0.001954481 3 6 -0.208366265 0.108842496 -0.004274892 4 1 -0.000343044 -0.028541756 -0.000538095 5 1 0.006496051 -0.001457394 -0.000103389 6 1 -0.007780794 -0.006921206 0.000088485 7 6 0.270923331 0.023457148 0.001892880 8 1 -0.335872836 -0.243955426 -0.018615302 9 1 0.004933240 -0.010283702 0.000179961 10 1 0.360239579 0.044924422 0.021983554 ------------------------------------------------------------------- Cartesian Forces: Max 0.360239579 RMS 0.122780022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.232624268 RMS 0.406891643 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 0.01625 0.02510 0.03015 0.03015 Eigenvalues --- 0.03015 0.03015 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21996 0.22000 Eigenvalues --- 0.28519 0.33709 0.33718 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.59506 0.59506 RFO step: Lambda=-2.22441773D+00 EMin= 2.36824079D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.315 Iteration 1 RMS(Cart)= 0.24969896 RMS(Int)= 0.01376281 Iteration 2 RMS(Cart)= 0.02246753 RMS(Int)= 0.00011251 Iteration 3 RMS(Cart)= 0.00027032 RMS(Int)= 0.00003708 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.56505 0.00000 0.07098 0.07098 2.98116 R2 2.07809 -0.02488 0.00000 -0.00306 -0.00306 2.07503 R3 2.51334 -0.12286 0.00000 -0.01374 -0.01374 2.49960 R4 2.51334 0.39901 0.00000 0.04461 0.04461 2.55795 R5 2.07825 -0.00451 0.00000 -0.00056 -0.00056 2.07769 R6 2.02201 0.00778 0.00000 0.00094 0.00094 2.02295 R7 2.02201 0.04333 0.00000 0.00526 0.00526 2.02727 R8 2.02201 0.01003 0.00000 0.00122 0.00122 2.02322 R9 2.02201 -0.34703 0.00000 -0.04213 -0.04213 1.97988 A1 2.09483 -0.57344 0.00000 -0.07390 -0.07390 2.02093 A2 1.46754 1.17675 0.00000 0.15177 0.15177 1.61931 A3 2.72045 -0.60341 0.00000 -0.07788 -0.07788 2.64257 A4 2.09448 1.23262 0.00000 0.15897 0.15897 2.25345 A5 2.09459 -0.62140 0.00000 -0.08016 -0.08016 2.01444 A6 2.09411 -0.61122 0.00000 -0.07881 -0.07881 2.01530 A7 2.09440 -0.26893 0.00000 -0.03556 -0.03556 2.05884 A8 2.09440 0.55185 0.00000 0.07296 0.07296 2.16736 A9 2.09440 -0.28292 0.00000 -0.03741 -0.03741 2.05699 A10 2.09440 -0.06438 0.00000 -0.00851 -0.00851 2.08588 A11 2.09440 0.13976 0.00000 0.01848 0.01848 2.11287 A12 2.09440 -0.07538 0.00000 -0.00997 -0.00997 2.08443 D1 -3.14083 -0.02130 0.00000 -0.00309 -0.00319 3.13917 D2 0.00054 -0.00888 0.00000 -0.00135 -0.00144 -0.00090 D3 -0.01806 -0.03216 0.00000 -0.00446 -0.00437 -0.02243 D4 3.12331 -0.01974 0.00000 -0.00272 -0.00262 3.12069 D5 3.14125 -0.00877 0.00000 -0.00117 -0.00112 3.14013 D6 -0.00035 -0.02875 0.00000 -0.00396 -0.00391 -0.00426 D7 -0.04023 0.00874 0.00000 0.00116 0.00111 -0.03911 D8 3.10137 -0.01124 0.00000 -0.00163 -0.00168 3.09969 D9 3.14138 0.00614 0.00000 0.00086 0.00086 -3.14094 D10 -0.00021 -0.01024 0.00000 -0.00143 -0.00143 -0.00163 D11 0.00001 -0.00628 0.00000 -0.00088 -0.00088 -0.00087 D12 -3.14158 -0.02266 0.00000 -0.00317 -0.00317 3.13843 Item Value Threshold Converged? Maximum Force 1.232624 0.000450 NO RMS Force 0.406892 0.000300 NO Maximum Displacement 0.788779 0.001800 NO RMS Displacement 0.264387 0.001200 NO Predicted change in Energy=-6.908956D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.174075 4.235969 2.466829 2 6 0 1.596680 4.213134 2.464930 3 6 0 0.758049 3.150614 2.462646 4 1 0 3.637468 5.231460 2.466188 5 1 0 1.110433 5.199233 2.464033 6 1 0 -0.295129 3.342404 2.461009 7 6 0 3.257297 2.916159 2.494962 8 1 0 1.081287 2.127688 2.460339 9 1 0 4.220363 2.448524 2.504976 10 1 0 2.395581 2.320423 2.510124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577561 0.000000 3 C 2.648622 1.353609 0.000000 4 H 1.098060 2.280746 3.552603 0.000000 5 H 2.277389 1.099467 2.078705 2.527241 0.000000 6 H 3.582439 2.082577 1.070500 4.362783 2.328825 7 C 1.322731 2.107296 2.510430 2.346482 3.134072 8 H 2.970632 2.148193 1.072784 4.020882 3.071685 9 H 2.071506 3.162146 3.533036 2.843590 4.152077 10 H 2.068150 2.054907 1.836569 3.165178 3.152979 6 7 8 9 10 6 H 0.000000 7 C 3.578068 0.000000 8 H 1.835771 2.314715 0.000000 9 H 4.603328 1.070644 3.155745 0.000000 10 H 2.878677 1.047705 1.329284 1.829280 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048069 0.582980 -0.007911 2 6 0 -0.527884 0.653328 0.003258 3 6 0 -1.427864 -0.357732 -0.003883 4 1 0 1.569492 1.549317 -0.001279 5 1 0 -0.954967 1.666354 0.017550 6 1 0 -2.467840 -0.104097 0.005532 7 6 0 1.053325 -0.739681 0.004683 8 1 0 -1.165702 -1.397858 -0.020416 9 1 0 1.987105 -1.263439 0.001306 10 1 0 0.158036 -1.283644 0.020428 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2061414 7.3024178 5.2121968 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 72.1806862717 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_butdiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997972 -0.000288 -0.000667 -0.063655 Ang= -7.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.121064852367 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 1.0092 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 -0.096410447 0.004714717 0.001224312 2 6 -0.007799003 0.042413763 -0.001355869 3 6 -0.007046247 0.041188948 -0.000871433 4 1 0.003436550 -0.025564104 -0.000652995 5 1 0.007486129 0.000242031 0.000062256 6 1 -0.006608944 -0.005821651 0.000062012 7 6 0.101568711 0.006649269 0.000471193 8 1 -0.014143479 -0.010157856 -0.000378917 9 1 0.004842736 -0.011868767 0.000284595 10 1 0.014673993 -0.041796350 0.001154846 ------------------------------------------------------------------- Cartesian Forces: Max 0.101568711 RMS 0.029731389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.231654315 RMS 0.055067273 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= -2.96D-01 DEPred=-6.91D-01 R= 4.29D-01 Trust test= 4.29D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Linear search step of 0.357 exceeds DXMaxT= 0.300 but not scaled. Quartic linear search produced a step of 1.19026. Iteration 1 RMS(Cart)= 0.28419220 RMS(Int)= 0.01874609 Iteration 2 RMS(Cart)= 0.03288554 RMS(Int)= 0.00028273 Iteration 3 RMS(Cart)= 0.00063374 RMS(Int)= 0.00008131 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00008131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98116 0.02713 0.08449 0.00000 0.08449 3.06564 R2 2.07503 -0.02173 -0.00365 0.00000 -0.00365 2.07139 R3 2.49960 0.05457 -0.01635 0.00000 -0.01635 2.48325 R4 2.55795 -0.00256 0.05310 0.00000 0.05310 2.61105 R5 2.07769 -0.00309 -0.00066 0.00000 -0.00066 2.07703 R6 2.02295 0.00546 0.00112 0.00000 0.00112 2.02408 R7 2.02727 0.00543 0.00626 0.00000 0.00626 2.03353 R8 2.02322 0.00954 0.00145 0.00000 0.00145 2.02467 R9 1.97988 0.01171 -0.05015 0.00000 -0.05015 1.92973 A1 2.02093 -0.10149 -0.08796 0.00000 -0.08794 1.93299 A2 1.61931 0.23165 0.18065 0.00000 0.18066 1.79996 A3 2.64257 -0.13016 -0.09269 0.00000 -0.09270 2.54987 A4 2.25345 0.08161 0.18921 0.00000 0.18921 2.44266 A5 2.01444 -0.04789 -0.09541 0.00000 -0.09541 1.91903 A6 2.01530 -0.03372 -0.09381 0.00000 -0.09381 1.92150 A7 2.05884 -0.00186 -0.04232 0.00000 -0.04232 2.01652 A8 2.16736 0.01770 0.08684 0.00000 0.08684 2.25420 A9 2.05699 -0.01584 -0.04452 0.00000 -0.04453 2.01246 A10 2.08588 -0.01665 -0.01013 0.00000 -0.01014 2.07575 A11 2.11287 0.05063 0.02199 0.00000 0.02199 2.13486 A12 2.08443 -0.03398 -0.01186 0.00000 -0.01187 2.07256 D1 3.13917 -0.00012 -0.00380 0.00000 -0.00400 3.13517 D2 -0.00090 0.00040 -0.00172 0.00000 -0.00192 -0.00282 D3 -0.02243 -0.00197 -0.00520 0.00000 -0.00500 -0.02743 D4 3.12069 -0.00145 -0.00312 0.00000 -0.00292 3.11777 D5 3.14013 -0.00184 -0.00133 0.00000 -0.00121 3.13892 D6 -0.00426 -0.00204 -0.00466 0.00000 -0.00454 -0.00879 D7 -0.03911 0.00182 0.00133 0.00000 0.00121 -0.03790 D8 3.09969 0.00162 -0.00200 0.00000 -0.00212 3.09757 D9 -3.14094 0.00018 0.00103 0.00000 0.00103 -3.13991 D10 -0.00163 -0.00002 -0.00170 0.00000 -0.00170 -0.00333 D11 -0.00087 -0.00035 -0.00105 0.00000 -0.00105 -0.00192 D12 3.13843 -0.00055 -0.00378 0.00000 -0.00378 3.13465 Item Value Threshold Converged? Maximum Force 0.231654 0.000450 NO RMS Force 0.055067 0.000300 NO Maximum Displacement 0.955082 0.001800 NO RMS Displacement 0.306408 0.001200 NO Predicted change in Energy=-3.517982D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.175809 4.162945 2.468454 2 6 0 1.554353 4.111754 2.464251 3 6 0 0.525207 3.189832 2.458073 4 1 0 3.531665 5.199703 2.466842 5 1 0 1.146883 5.132551 2.463551 6 1 0 -0.463578 3.601588 2.455632 7 6 0 3.514468 2.893632 2.499380 8 1 0 0.575879 2.114951 2.451176 9 1 0 4.554067 2.634585 2.506417 10 1 0 2.821350 2.144066 2.522258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.622269 0.000000 3 C 2.823606 1.381709 0.000000 4 H 1.096131 2.256856 3.616414 0.000000 5 H 2.248711 1.099117 2.039772 2.385729 0.000000 6 H 3.682448 2.081440 1.071095 4.303029 2.222047 7 C 1.314078 2.308052 3.004184 2.306365 3.258757 8 H 3.309716 2.223692 1.076097 4.272307 3.071174 9 H 2.058378 3.343963 4.067229 2.761649 4.224994 10 H 2.050466 2.341035 2.523890 3.137601 3.426125 6 7 8 9 10 6 H 0.000000 7 C 4.040787 0.000000 8 H 1.813996 3.040390 0.000000 9 H 5.110228 1.071411 4.012362 0.000000 10 H 3.594379 1.021168 2.246785 1.800880 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.009003 0.609276 -0.008483 2 6 0 -0.611683 0.538619 0.003362 3 6 0 -1.629778 -0.395491 -0.003149 4 1 0 1.352441 1.650191 -0.001487 5 1 0 -1.031276 1.554375 0.018920 6 1 0 -2.623371 0.004331 0.009434 7 6 0 1.363069 -0.656143 0.003950 8 1 0 -1.566373 -1.469530 -0.023278 9 1 0 2.405699 -0.902719 -0.002755 10 1 0 0.679210 -1.414216 0.025079 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0800715 5.6472990 4.4079091 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 70.2301122544 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_butdiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999369 -0.000195 -0.000647 -0.035522 Ang= -4.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.933092273482E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 1.0072 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 -0.114626786 0.004155723 0.000855287 2 6 -0.007122931 0.004592136 -0.000961658 3 6 0.060201228 0.032526423 -0.000040751 4 1 0.006588802 -0.021133973 -0.000800105 5 1 0.008384734 0.003177738 0.000201717 6 1 -0.007375855 -0.003575669 0.000055688 7 6 0.056781560 0.018704018 -0.000097155 8 1 0.004163938 0.003735361 0.000190786 9 1 0.007600544 -0.010865723 0.000349073 10 1 -0.014595234 -0.031316036 0.000247117 ------------------------------------------------------------------- Cartesian Forces: Max 0.114626786 RMS 0.028003329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064257847 RMS 0.023888833 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 2 3 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01627 0.02287 0.03015 0.03015 Eigenvalues --- 0.03015 0.03015 0.15141 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16295 0.20999 0.27761 Eigenvalues --- 0.33704 0.33715 0.36484 0.37208 0.37230 Eigenvalues --- 0.37230 0.56065 0.57722 0.88404 RFO step: Lambda=-5.88816732D-02 EMin= 2.36866432D-03 Quartic linear search produced a step of -0.15121. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.683 Iteration 1 RMS(Cart)= 0.11008039 RMS(Int)= 0.00494468 Iteration 2 RMS(Cart)= 0.00558355 RMS(Int)= 0.00009942 Iteration 3 RMS(Cart)= 0.00000764 RMS(Int)= 0.00009928 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06564 -0.05950 -0.01278 -0.12397 -0.13675 2.92890 R2 2.07139 -0.01785 0.00055 -0.03050 -0.02995 2.04144 R3 2.48325 0.03552 0.00247 0.04445 0.04692 2.53017 R4 2.61105 -0.06426 -0.00803 -0.07348 -0.08151 2.52954 R5 2.07703 -0.00016 0.00010 -0.00074 -0.00064 2.07639 R6 2.02408 0.00543 -0.00017 0.00826 0.00809 2.03216 R7 2.03353 -0.00354 -0.00095 -0.00568 -0.00662 2.02691 R8 2.02467 0.01000 -0.00022 0.01529 0.01507 2.03975 R9 1.92973 0.03290 0.00758 0.06357 0.07115 2.00088 A1 1.93299 -0.01767 0.01330 -0.02902 -0.01572 1.91727 A2 1.79996 0.06236 -0.02732 0.14127 0.11395 1.91392 A3 2.54987 -0.04468 0.01402 -0.11213 -0.09812 2.45175 A4 2.44266 -0.03176 -0.02861 -0.11110 -0.13971 2.30295 A5 1.91903 0.00657 0.01443 0.02776 0.04219 1.96122 A6 1.92150 0.02519 0.01418 0.08334 0.09753 2.01902 A7 2.01652 0.01122 0.00640 0.04719 0.05359 2.07010 A8 2.25420 -0.01002 -0.01313 -0.05586 -0.06899 2.18521 A9 2.01246 -0.00120 0.00673 0.00868 0.01541 2.02788 A10 2.07575 0.00498 0.00153 0.01064 0.01217 2.08792 A11 2.13486 0.00768 -0.00333 0.03293 0.02960 2.16446 A12 2.07256 -0.01266 0.00179 -0.04355 -0.04176 2.03081 D1 3.13517 0.00018 0.00060 0.00168 0.00204 3.13721 D2 -0.00282 0.00009 0.00029 0.00002 0.00008 -0.00274 D3 -0.02743 -0.00019 0.00076 0.00313 0.00411 -0.02332 D4 3.11777 -0.00028 0.00044 0.00147 0.00215 3.11992 D5 3.13892 -0.00071 0.00018 -0.00371 -0.00337 3.13555 D6 -0.00879 -0.00020 0.00069 0.00184 0.00268 -0.00611 D7 -0.03790 0.00078 -0.00018 0.00421 0.00386 -0.03404 D8 3.09757 0.00130 0.00032 0.00976 0.00992 3.10749 D9 -3.13991 -0.00012 -0.00016 -0.00144 -0.00161 -3.14152 D10 -0.00333 0.00010 0.00026 0.00174 0.00199 -0.00134 D11 -0.00192 -0.00006 0.00016 0.00014 0.00031 -0.00161 D12 3.13465 0.00016 0.00057 0.00333 0.00391 3.13856 Item Value Threshold Converged? Maximum Force 0.064258 0.000450 NO RMS Force 0.023889 0.000300 NO Maximum Displacement 0.391001 0.001800 NO RMS Displacement 0.111024 0.001200 NO Predicted change in Energy=-2.716740D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.070196 4.136668 2.469762 2 6 0 1.521590 4.199740 2.463133 3 6 0 0.587032 3.241426 2.458442 4 1 0 3.478098 5.136978 2.467759 5 1 0 1.145123 5.232009 2.460551 6 1 0 -0.448348 3.531940 2.454110 7 6 0 3.468845 2.858843 2.499998 8 1 0 0.782788 2.186849 2.457382 9 1 0 4.523424 2.628782 2.503068 10 1 0 2.807356 2.032371 2.521829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549905 0.000000 3 C 2.639638 1.338575 0.000000 4 H 1.080282 2.169416 3.457090 0.000000 5 H 2.214897 1.098778 2.067339 2.334922 0.000000 6 H 3.570168 2.080071 1.075375 4.241853 2.330113 7 C 1.338907 2.364565 2.907394 2.278382 3.321620 8 H 3.005692 2.144199 1.072592 3.996007 3.066642 9 H 2.094445 3.388291 3.984031 2.717536 4.265152 10 H 2.121287 2.520739 2.528966 3.176697 3.606169 6 7 8 9 10 6 H 0.000000 7 C 3.974867 0.000000 8 H 1.823451 2.769168 0.000000 9 H 5.053377 1.079387 3.766929 0.000000 10 H 3.585095 1.058820 2.031476 1.816851 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 0.881794 0.632684 -0.007030 2 6 0 -0.666716 0.567741 0.003131 3 6 0 -1.519075 -0.464358 -0.003235 4 1 0 1.205787 1.663221 -0.001403 5 1 0 -1.127013 1.565367 0.016683 6 1 0 -2.574866 -0.260298 0.006602 7 6 0 1.384753 -0.608115 0.003930 8 1 0 -1.237065 -1.499095 -0.018821 9 1 0 2.454677 -0.750334 -0.006650 10 1 0 0.793945 -1.486573 0.022816 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3837370 6.0857606 4.6318011 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 70.7416826540 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_butdiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999539 -0.000103 0.000044 -0.030355 Ang= -3.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.643070609862E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0049 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 -0.077030453 -0.023489670 0.001573739 2 6 0.019002859 0.017611458 -0.000390694 3 6 0.015269450 0.008221865 -0.000062090 4 1 0.012922295 -0.011373916 -0.000701053 5 1 0.004738813 0.001158415 0.000090294 6 1 -0.005308357 -0.004545221 -0.000007472 7 6 0.032882614 0.030660791 -0.000727465 8 1 -0.000610301 -0.002531916 0.000032295 9 1 0.001898482 -0.006112453 0.000391855 10 1 -0.003765403 -0.009599352 -0.000199409 ------------------------------------------------------------------- Cartesian Forces: Max 0.077030453 RMS 0.018262669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042878328 RMS 0.012353337 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 2 3 4 DE= -2.90D-02 DEPred=-2.72D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 5.0454D-01 9.4072D-01 Trust test= 1.07D+00 RLast= 3.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01662 0.02144 0.03014 0.03015 Eigenvalues --- 0.03015 0.03015 0.12109 0.15541 0.16000 Eigenvalues --- 0.16000 0.16241 0.16273 0.19325 0.26324 Eigenvalues --- 0.33703 0.33853 0.36753 0.37187 0.37226 Eigenvalues --- 0.37614 0.55992 0.68770 0.97217 RFO step: Lambda=-1.36090417D-02 EMin= 2.36857831D-03 Quartic linear search produced a step of 0.75152. Iteration 1 RMS(Cart)= 0.09257245 RMS(Int)= 0.00794892 Iteration 2 RMS(Cart)= 0.01135013 RMS(Int)= 0.00061319 Iteration 3 RMS(Cart)= 0.00009076 RMS(Int)= 0.00060755 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00060755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92890 -0.03225 -0.10277 -0.07954 -0.18231 2.74659 R2 2.04144 -0.00565 -0.02251 0.00522 -0.01729 2.02415 R3 2.53017 -0.00504 0.03526 -0.05807 -0.02281 2.50736 R4 2.52954 -0.00735 -0.06126 0.04347 -0.01779 2.51175 R5 2.07639 -0.00054 -0.00048 -0.00177 -0.00225 2.07414 R6 2.03216 0.00388 0.00608 0.00928 0.01536 2.04752 R7 2.02691 0.00238 -0.00498 0.01605 0.01107 2.03797 R8 2.03975 0.00316 0.01133 -0.00191 0.00942 2.04916 R9 2.00088 0.00984 0.05347 -0.01160 0.04187 2.04275 A1 1.91727 -0.00487 -0.01181 0.06828 0.05646 1.97373 A2 1.91392 0.04288 0.08564 0.09970 0.18531 2.09923 A3 2.45175 -0.03800 -0.07374 -0.16779 -0.24157 2.21018 A4 2.30295 -0.01302 -0.10500 -0.02956 -0.13456 2.16839 A5 1.96122 0.00148 0.03171 -0.00051 0.03120 1.99242 A6 2.01902 0.01155 0.07329 0.03006 0.10336 2.12238 A7 2.07010 0.00715 0.04027 0.02976 0.07003 2.14013 A8 2.18521 -0.00250 -0.05185 0.01221 -0.03963 2.14557 A9 2.02788 -0.00465 0.01158 -0.04197 -0.03039 1.99748 A10 2.08792 0.00554 0.00915 0.04958 0.05873 2.14664 A11 2.16446 0.00028 0.02225 -0.05315 -0.03091 2.13356 A12 2.03081 -0.00583 -0.03138 0.00357 -0.02782 2.00299 D1 3.13721 -0.00001 0.00153 -0.00410 -0.00389 3.13332 D2 -0.00274 -0.00001 0.00006 -0.00303 -0.00428 -0.00701 D3 -0.02332 -0.00009 0.00309 0.00058 0.00497 -0.01835 D4 3.11992 -0.00010 0.00162 0.00165 0.00459 3.12451 D5 3.13555 -0.00034 -0.00253 0.00188 0.00049 3.13604 D6 -0.00611 -0.00019 0.00202 -0.00232 0.00085 -0.00526 D7 -0.03404 0.00078 0.00290 0.01518 0.01694 -0.01710 D8 3.10749 0.00092 0.00746 0.01098 0.01729 3.12478 D9 -3.14152 -0.00002 -0.00121 0.00161 0.00040 -3.14112 D10 -0.00134 0.00004 0.00150 -0.00087 0.00062 -0.00072 D11 -0.00161 -0.00002 0.00023 0.00049 0.00073 -0.00088 D12 3.13856 0.00003 0.00294 -0.00199 0.00096 3.13952 Item Value Threshold Converged? Maximum Force 0.042878 0.000450 NO RMS Force 0.012353 0.000300 NO Maximum Displacement 0.254205 0.001800 NO RMS Displacement 0.095276 0.001200 NO Predicted change in Energy=-1.593663D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.935677 4.086197 2.473181 2 6 0 1.494543 4.274632 2.463548 3 6 0 0.610549 3.282055 2.459215 4 1 0 3.479934 5.008735 2.467251 5 1 0 1.179019 5.325880 2.458736 6 1 0 -0.459382 3.452828 2.451589 7 6 0 3.450303 2.863506 2.499290 8 1 0 0.896545 2.242222 2.461901 9 1 0 4.517628 2.672019 2.502390 10 1 0 2.831287 1.977535 2.518935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453433 0.000000 3 C 2.460297 1.329163 0.000000 4 H 1.071134 2.116766 3.348860 0.000000 5 H 2.150086 1.097589 2.121410 2.322684 0.000000 6 H 3.453701 2.119748 1.083501 4.235482 2.488521 7 C 1.326837 2.411960 2.870713 2.145674 3.350173 8 H 2.749260 2.118560 1.078450 3.785172 3.096571 9 H 2.122103 3.421830 3.954652 2.557008 4.265113 10 H 2.111740 2.658309 2.576240 3.100257 3.734304 6 7 8 9 10 6 H 0.000000 7 C 3.954139 0.000000 8 H 1.817749 2.628511 0.000000 9 H 5.038142 1.084370 3.646725 0.000000 10 H 3.606872 1.080977 1.953596 1.823822 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 0.745934 0.604907 -0.004504 2 6 0 -0.707419 0.591722 0.003094 3 6 0 -1.445319 -0.513784 -0.002716 4 1 0 1.156982 1.594030 -0.006138 5 1 0 -1.165618 1.589047 0.013034 6 1 0 -2.528606 -0.492993 0.002786 7 6 0 1.425312 -0.534780 0.002889 8 1 0 -1.017969 -1.503880 -0.014347 9 1 0 2.508835 -0.576404 -0.007336 10 1 0 0.935327 -1.498187 0.019422 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8921350 6.3520994 4.8147791 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 71.3207594520 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_butdiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999666 0.000107 -0.000046 -0.025854 Ang= 2.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.496514828891E-01 A.U. after 13 cycles NFock= 12 Conv=0.21D-08 -V/T= 1.0038 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 -0.004853350 0.000124613 0.000719039 2 6 -0.010799538 0.013851141 -0.000220712 3 6 -0.011707932 -0.001565562 -0.000193128 4 1 0.011830560 0.004896091 -0.000522651 5 1 -0.001908676 -0.001522992 0.000032475 6 1 0.001107412 -0.001713399 0.000027206 7 6 0.017902454 -0.007106553 0.000110337 8 1 -0.001873617 -0.002610015 0.000019047 9 1 -0.002008996 -0.001302639 0.000230351 10 1 0.002311682 -0.003050686 -0.000201964 ------------------------------------------------------------------- Cartesian Forces: Max 0.017902454 RMS 0.005911377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025806303 RMS 0.007855996 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.47D-02 DEPred=-1.59D-02 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 8.4853D-01 1.2567D+00 Trust test= 9.20D-01 RLast= 4.19D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01721 0.01815 0.03013 0.03015 Eigenvalues --- 0.03015 0.03015 0.10794 0.15439 0.16000 Eigenvalues --- 0.16024 0.16225 0.16307 0.20333 0.29976 Eigenvalues --- 0.33704 0.35685 0.36742 0.37220 0.37248 Eigenvalues --- 0.38040 0.56466 0.69981 0.97805 RFO step: Lambda=-3.87344929D-03 EMin= 2.36857990D-03 Quartic linear search produced a step of -0.00184. Iteration 1 RMS(Cart)= 0.03619886 RMS(Int)= 0.00073846 Iteration 2 RMS(Cart)= 0.00084029 RMS(Int)= 0.00012585 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00012585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74659 0.02581 0.00034 0.04009 0.04043 2.78702 R2 2.02415 0.01023 0.00003 0.02866 0.02869 2.05284 R3 2.50736 0.01762 0.00004 0.02070 0.02074 2.52810 R4 2.51175 0.01269 0.00003 0.01303 0.01307 2.52482 R5 2.07414 -0.00091 0.00000 -0.00208 -0.00207 2.07207 R6 2.04752 -0.00136 -0.00003 -0.00148 -0.00151 2.04601 R7 2.03797 0.00202 -0.00002 0.00490 0.00488 2.04285 R8 2.04916 -0.00175 -0.00002 -0.00321 -0.00323 2.04594 R9 2.04275 0.00117 -0.00008 0.00976 0.00968 2.05243 A1 1.97373 -0.00128 -0.00010 0.04746 0.04734 2.02106 A2 2.09923 0.01814 -0.00034 0.03870 0.03833 2.13756 A3 2.21018 -0.01685 0.00044 -0.08604 -0.08562 2.12456 A4 2.16839 0.00880 0.00025 -0.01613 -0.01588 2.15251 A5 1.99242 -0.00205 -0.00006 0.01612 0.01606 2.00848 A6 2.12238 -0.00675 -0.00019 0.00001 -0.00018 2.12220 A7 2.14013 0.00037 -0.00013 0.01620 0.01607 2.15620 A8 2.14557 0.00236 0.00007 -0.00110 -0.00102 2.14455 A9 1.99748 -0.00273 0.00006 -0.01510 -0.01505 1.98243 A10 2.14664 -0.00024 -0.00011 0.01990 0.01979 2.16643 A11 2.13356 0.00383 0.00006 -0.00776 -0.00770 2.12585 A12 2.00299 -0.00360 0.00005 -0.01214 -0.01209 1.99090 D1 3.13332 -0.00015 0.00001 0.00138 0.00113 3.13444 D2 -0.00701 -0.00014 0.00001 -0.00119 -0.00145 -0.00846 D3 -0.01835 0.00005 -0.00001 0.01249 0.01275 -0.00560 D4 3.12451 0.00006 -0.00001 0.00992 0.01017 3.13468 D5 3.13604 -0.00001 0.00000 -0.00056 -0.00032 3.13572 D6 -0.00526 0.00004 0.00000 0.00312 0.00337 -0.00189 D7 -0.01710 0.00036 -0.00003 0.01315 0.01287 -0.00423 D8 3.12478 0.00041 -0.00003 0.01684 0.01656 3.14134 D9 -3.14112 -0.00001 0.00000 -0.00177 -0.00176 3.14030 D10 -0.00072 0.00003 0.00000 0.00054 0.00055 -0.00017 D11 -0.00088 -0.00002 0.00000 0.00099 0.00098 0.00010 D12 3.13952 0.00002 0.00000 0.00330 0.00330 -3.14037 Item Value Threshold Converged? Maximum Force 0.025806 0.000450 NO RMS Force 0.007856 0.000300 NO Maximum Displacement 0.103449 0.001800 NO RMS Displacement 0.036306 0.001200 NO Predicted change in Energy=-1.967907D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.927334 4.082196 2.478077 2 6 0 1.467627 4.292231 2.462012 3 6 0 0.581983 3.291864 2.460610 4 1 0 3.534677 4.982839 2.470457 5 1 0 1.149143 5.341406 2.452385 6 1 0 -0.490192 3.442105 2.450007 7 6 0 3.477376 2.862869 2.498892 8 1 0 0.872767 2.250730 2.471049 9 1 0 4.544072 2.677744 2.505781 10 1 0 2.871315 1.961624 2.506764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474827 0.000000 3 C 2.474995 1.336077 0.000000 4 H 1.086316 2.179382 3.402631 0.000000 5 H 2.179044 1.096491 2.126584 2.412399 0.000000 6 H 3.477066 2.134459 1.082702 4.309739 2.508938 7 C 1.337811 2.466481 2.927252 2.120935 3.400879 8 H 2.752374 2.126421 1.081030 3.814471 3.103065 9 H 2.141751 3.474621 4.009654 2.516663 4.315494 10 H 2.121506 2.721043 2.648152 3.093398 3.793648 6 7 8 9 10 6 H 0.000000 7 C 4.009925 0.000000 8 H 1.810380 2.675720 0.000000 9 H 5.092266 1.082662 3.696217 0.000000 10 H 3.673524 1.086101 2.019666 1.819600 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 0.741065 0.601555 -0.000770 2 6 0 -0.733757 0.597886 0.000962 3 6 0 -1.465095 -0.520256 -0.001348 4 1 0 1.211395 1.580763 -0.005539 5 1 0 -1.200961 1.589849 0.005632 6 1 0 -2.547773 -0.526951 0.001079 7 6 0 1.462152 -0.525285 0.001504 8 1 0 -1.026451 -1.508287 -0.004826 9 1 0 2.544417 -0.553867 -0.004941 10 1 0 0.993180 -1.504906 0.006505 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8922904 6.1243967 4.6827165 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 70.9064250392 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_butdiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000009 -0.000008 -0.003309 Ang= 0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.476108536253E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-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 -0.003701051 -0.005073374 -0.000103913 2 6 0.002627917 0.001346117 0.000243341 3 6 -0.002747729 0.003087255 0.000007098 4 1 0.000877999 0.001966453 -0.000012285 5 1 0.000456483 -0.002422173 -0.000034984 6 1 0.001712006 -0.000044280 -0.000031371 7 6 0.001132310 0.001522618 -0.000262010 8 1 -0.001287051 -0.000881705 -0.000044086 9 1 -0.002299336 0.000768085 0.000165961 10 1 0.003228450 -0.000268997 0.000072249 ------------------------------------------------------------------- Cartesian Forces: Max 0.005073374 RMS 0.001839061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009187726 RMS 0.002838650 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -2.04D-03 DEPred=-1.97D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 1.4270D+00 3.8609D-01 Trust test= 1.04D+00 RLast= 1.29D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01709 0.01711 0.03008 0.03015 Eigenvalues --- 0.03015 0.03017 0.10281 0.15411 0.16001 Eigenvalues --- 0.16034 0.16191 0.16403 0.20555 0.31675 Eigenvalues --- 0.33655 0.36587 0.36914 0.37229 0.37705 Eigenvalues --- 0.38239 0.58135 0.68960 0.84783 RFO step: Lambda=-5.82509007D-04 EMin= 2.36820956D-03 Quartic linear search produced a step of 0.07239. Iteration 1 RMS(Cart)= 0.02659221 RMS(Int)= 0.00025528 Iteration 2 RMS(Cart)= 0.00029460 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78702 -0.00060 0.00293 -0.01539 -0.01247 2.77455 R2 2.05284 0.00212 0.00208 0.01045 0.01253 2.06537 R3 2.52810 -0.00100 0.00150 -0.00511 -0.00361 2.52449 R4 2.52482 -0.00008 0.00095 -0.00013 0.00082 2.52564 R5 2.07207 -0.00245 -0.00015 -0.00776 -0.00791 2.06416 R6 2.04601 -0.00170 -0.00011 -0.00461 -0.00472 2.04129 R7 2.04285 0.00050 0.00035 0.00170 0.00205 2.04490 R8 2.04594 -0.00240 -0.00023 -0.00728 -0.00751 2.03843 R9 2.05243 -0.00158 0.00070 -0.00329 -0.00259 2.04984 A1 2.02106 -0.00497 0.00343 0.00027 0.00369 2.02476 A2 2.13756 0.00919 0.00277 0.01876 0.02153 2.15909 A3 2.12456 -0.00421 -0.00620 -0.01902 -0.02522 2.09934 A4 2.15251 0.00743 -0.00115 0.01326 0.01211 2.16462 A5 2.00848 -0.00344 0.00116 -0.00536 -0.00419 2.00429 A6 2.12220 -0.00399 -0.00001 -0.00790 -0.00792 2.11428 A7 2.15620 -0.00127 0.00116 -0.00289 -0.00173 2.15447 A8 2.14455 0.00214 -0.00007 0.00918 0.00910 2.15365 A9 1.98243 -0.00087 -0.00109 -0.00628 -0.00737 1.97506 A10 2.16643 -0.00243 0.00143 -0.00491 -0.00349 2.16294 A11 2.12585 0.00412 -0.00056 0.01025 0.00969 2.13555 A12 1.99090 -0.00169 -0.00088 -0.00532 -0.00620 1.98469 D1 3.13444 0.00000 0.00008 0.01455 0.01462 -3.13412 D2 -0.00846 0.00006 -0.00010 0.01625 0.01614 0.00768 D3 -0.00560 -0.00008 0.00092 0.01005 0.01097 0.00537 D4 3.13468 -0.00002 0.00074 0.01175 0.01249 -3.13602 D5 3.13572 0.00020 -0.00002 0.00927 0.00925 -3.13821 D6 -0.00189 0.00000 0.00024 0.00331 0.00356 0.00167 D7 -0.00423 0.00012 0.00093 0.00449 0.00542 0.00119 D8 3.14134 -0.00008 0.00120 -0.00146 -0.00027 3.14107 D9 3.14030 0.00007 -0.00013 0.00239 0.00226 -3.14063 D10 -0.00017 0.00000 0.00004 0.00053 0.00056 0.00039 D11 0.00010 0.00001 0.00007 0.00057 0.00064 0.00075 D12 -3.14037 -0.00007 0.00024 -0.00129 -0.00105 -3.14142 Item Value Threshold Converged? Maximum Force 0.009188 0.000450 NO RMS Force 0.002839 0.000300 NO Maximum Displacement 0.077371 0.001800 NO RMS Displacement 0.026537 0.001200 NO Predicted change in Energy=-2.996670D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.919206 4.071302 2.478308 2 6 0 1.466628 4.284366 2.460300 3 6 0 0.565872 3.297006 2.464159 4 1 0 3.535984 4.973584 2.479972 5 1 0 1.156701 5.331634 2.442807 6 1 0 -0.501160 3.464590 2.449913 7 6 0 3.491282 2.864198 2.494506 8 1 0 0.831824 2.248222 2.481363 9 1 0 4.557820 2.703570 2.510789 10 1 0 2.911947 1.947134 2.493918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468231 0.000000 3 C 2.477481 1.336509 0.000000 4 H 1.092946 2.181202 3.410678 0.000000 5 H 2.167053 1.092306 2.118784 2.406360 0.000000 6 H 3.473875 2.131744 1.080207 4.310046 2.496880 7 C 1.335902 2.473312 2.957408 2.109910 3.397232 8 H 2.771424 2.132910 1.082116 3.839281 3.100720 9 H 2.134667 3.472309 4.036085 2.489591 4.298716 10 H 2.124238 2.748224 2.706863 3.090149 3.812919 6 7 8 9 10 6 H 0.000000 7 C 4.037580 0.000000 8 H 1.804824 2.729893 0.000000 9 H 5.116262 1.078689 3.753831 0.000000 10 H 3.735494 1.084728 2.101838 1.811457 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 0.736326 0.591711 0.000694 2 6 0 -0.731903 0.592452 -0.001118 3 6 0 -1.480289 -0.514873 0.001165 4 1 0 1.216103 1.573708 0.005785 5 1 0 -1.190212 1.583952 -0.004758 6 1 0 -2.560432 -0.503365 -0.001070 7 6 0 1.477115 -0.519984 -0.001143 8 1 0 -1.065274 -1.514235 0.004923 9 1 0 2.555784 -0.524699 0.003204 10 1 0 1.036535 -1.511197 -0.005671 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2196324 6.0346012 4.6475481 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 70.8568213094 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_butdiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000001 0.000119 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.471978097286E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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 0.001844336 -0.001305836 0.000222947 2 6 -0.000224898 -0.000599933 -0.000106458 3 6 -0.000790381 0.001412621 -0.000062321 4 1 -0.001502610 0.000972782 -0.000073955 5 1 -0.000400557 0.000249595 -0.000004639 6 1 0.000307831 0.000309023 0.000036220 7 6 -0.000905933 -0.001393633 0.000083098 8 1 -0.000591091 0.000215220 -0.000002266 9 1 0.000027981 0.000303018 -0.000094407 10 1 0.002235321 -0.000162858 0.000001781 ------------------------------------------------------------------- Cartesian Forces: Max 0.002235321 RMS 0.000818873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005507908 RMS 0.001792785 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 4 5 6 7 DE= -4.13D-04 DEPred=-3.00D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 5.47D-02 DXNew= 1.4270D+00 1.6401D-01 Trust test= 1.38D+00 RLast= 5.47D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.01688 0.01708 0.03006 0.03015 Eigenvalues --- 0.03015 0.03034 0.12599 0.15199 0.15698 Eigenvalues --- 0.16015 0.16147 0.16331 0.20276 0.24503 Eigenvalues --- 0.34183 0.36204 0.37007 0.37202 0.37370 Eigenvalues --- 0.38192 0.46398 0.69231 0.78462 RFO step: Lambda=-2.06969117D-04 EMin= 2.35192009D-03 Quartic linear search produced a step of 0.62217. Iteration 1 RMS(Cart)= 0.03299531 RMS(Int)= 0.00040686 Iteration 2 RMS(Cart)= 0.00052439 RMS(Int)= 0.00000788 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77455 0.00191 -0.00776 0.00588 -0.00188 2.77268 R2 2.06537 -0.00004 0.00780 0.00037 0.00817 2.07354 R3 2.52449 0.00171 -0.00224 0.00188 -0.00036 2.52413 R4 2.52564 -0.00071 0.00051 -0.00047 0.00003 2.52567 R5 2.06416 0.00035 -0.00492 0.00408 -0.00085 2.06331 R6 2.04129 -0.00026 -0.00293 0.00030 -0.00263 2.03866 R7 2.04490 -0.00035 0.00128 -0.00183 -0.00055 2.04435 R8 2.03843 -0.00002 -0.00467 0.00139 -0.00328 2.03515 R9 2.04984 -0.00106 -0.00161 -0.00382 -0.00543 2.04441 A1 2.02476 -0.00460 0.00230 -0.01411 -0.01182 2.01294 A2 2.15909 0.00551 0.01339 0.00345 0.01683 2.17592 A3 2.09934 -0.00091 -0.01569 0.01067 -0.00503 2.09431 A4 2.16462 0.00451 0.00754 0.00899 0.01652 2.18114 A5 2.00429 -0.00193 -0.00261 -0.00167 -0.00428 2.00001 A6 2.11428 -0.00258 -0.00493 -0.00732 -0.01224 2.10203 A7 2.15447 -0.00083 -0.00108 -0.00335 -0.00443 2.15004 A8 2.15365 0.00095 0.00566 0.00242 0.00808 2.16173 A9 1.97506 -0.00011 -0.00459 0.00093 -0.00365 1.97141 A10 2.16294 -0.00176 -0.00217 -0.00611 -0.00828 2.15467 A11 2.13555 0.00291 0.00603 0.00890 0.01492 2.15047 A12 1.98469 -0.00114 -0.00386 -0.00278 -0.00665 1.97805 D1 -3.13412 -0.00002 0.00910 0.01873 0.02785 -3.10627 D2 0.00768 -0.00005 0.01004 0.01454 0.02460 0.03228 D3 0.00537 0.00006 0.00683 0.02772 0.03453 0.03990 D4 -3.13602 0.00004 0.00777 0.02353 0.03128 -3.10473 D5 -3.13821 -0.00012 0.00576 -0.00942 -0.00368 3.14129 D6 0.00167 -0.00002 0.00221 -0.00148 0.00072 0.00239 D7 0.00119 -0.00004 0.00337 -0.00010 0.00329 0.00448 D8 3.14107 0.00007 -0.00017 0.00785 0.00769 -3.13442 D9 -3.14063 -0.00004 0.00140 -0.00418 -0.00277 3.13979 D10 0.00039 -0.00001 0.00035 -0.00111 -0.00075 -0.00036 D11 0.00075 -0.00002 0.00040 0.00027 0.00066 0.00141 D12 -3.14142 0.00002 -0.00065 0.00333 0.00268 -3.13874 Item Value Threshold Converged? Maximum Force 0.005508 0.000450 NO RMS Force 0.001793 0.000300 NO Maximum Displacement 0.089326 0.001800 NO RMS Displacement 0.033239 0.001200 NO Predicted change in Energy=-1.723144D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.917216 4.058876 2.485671 2 6 0 1.466078 4.273406 2.454713 3 6 0 0.547691 3.302512 2.470012 4 1 0 3.526461 4.971316 2.502107 5 1 0 1.162362 5.321585 2.419626 6 1 0 -0.513874 3.493388 2.447923 7 6 0 3.508330 2.861090 2.489438 8 1 0 0.786048 2.247918 2.506912 9 1 0 4.576575 2.726307 2.512143 10 1 0 2.959217 1.929209 2.467491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467237 0.000000 3 C 2.487365 1.336527 0.000000 4 H 1.097267 2.175892 3.414529 0.000000 5 H 2.162940 1.091858 2.111165 2.391329 0.000000 6 H 3.477583 2.128070 1.078815 4.302501 2.480499 7 C 1.335710 2.483271 2.993429 2.110342 3.400364 8 H 2.796766 2.137233 1.081825 3.863520 3.097848 9 H 2.128359 3.474479 4.070098 2.478488 4.289624 10 H 2.130158 2.779368 2.775144 3.094734 3.839165 6 7 8 9 10 6 H 0.000000 7 C 4.071812 0.000000 8 H 1.801243 2.790539 0.000000 9 H 5.148322 1.076954 3.820600 0.000000 10 H 3.809121 1.081854 2.196768 1.803665 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 0.735627 0.583499 0.008042 2 6 0 -0.731523 0.584254 -0.007901 3 6 0 -1.498310 -0.510349 0.005733 4 1 0 1.205441 1.574892 0.028288 5 1 0 -1.185183 1.577164 -0.029721 6 1 0 -2.576531 -0.476226 -0.005030 7 6 0 1.495094 -0.515204 -0.005508 8 1 0 -1.108352 -1.519157 0.029880 9 1 0 2.571751 -0.492866 0.006377 10 1 0 1.087544 -1.517007 -0.031993 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5351102 5.9212249 4.5964871 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 70.7550388600 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_butdiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 0.000051 -0.000327 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.469773143933E-01 A.U. after 12 cycles NFock= 11 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 0.002308389 0.000078767 -0.000236953 2 6 -0.000867005 -0.001281999 0.000221499 3 6 0.001037638 0.000364372 0.000068255 4 1 -0.002052356 -0.000603907 0.000162258 5 1 -0.000226665 0.001188453 -0.000124953 6 1 -0.000621923 0.000379547 -0.000050964 7 6 -0.001720336 -0.000381600 -0.000181806 8 1 0.000075712 0.000535232 -0.000032642 9 1 0.001384055 -0.000009658 0.000034234 10 1 0.000682492 -0.000269207 0.000141072 ------------------------------------------------------------------- Cartesian Forces: Max 0.002308389 RMS 0.000847978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002513214 RMS 0.000861824 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 4 5 6 7 8 DE= -2.20D-04 DEPred=-1.72D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 7.14D-02 DXNew= 1.4270D+00 2.1410D-01 Trust test= 1.28D+00 RLast= 7.14D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.01697 0.01721 0.03014 0.03015 Eigenvalues --- 0.03017 0.03044 0.11326 0.14139 0.15685 Eigenvalues --- 0.16013 0.16131 0.16283 0.20846 0.21378 Eigenvalues --- 0.34695 0.35695 0.36864 0.37226 0.37528 Eigenvalues --- 0.40307 0.43793 0.70476 0.75945 RFO step: Lambda=-6.20132216D-05 EMin= 2.23338495D-03 Quartic linear search produced a step of 0.38603. Iteration 1 RMS(Cart)= 0.02566469 RMS(Int)= 0.00027046 Iteration 2 RMS(Cart)= 0.00032753 RMS(Int)= 0.00000594 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77268 0.00077 -0.00072 0.00141 0.00068 2.77336 R2 2.07354 -0.00164 0.00315 -0.00411 -0.00096 2.07258 R3 2.52413 0.00075 -0.00014 -0.00046 -0.00060 2.52353 R4 2.52567 -0.00127 0.00001 -0.00122 -0.00121 2.52446 R5 2.06331 0.00121 -0.00033 0.00335 0.00303 2.06634 R6 2.03866 0.00068 -0.00102 0.00189 0.00088 2.03954 R7 2.04435 -0.00051 -0.00021 -0.00110 -0.00131 2.04304 R8 2.03515 0.00137 -0.00127 0.00360 0.00234 2.03748 R9 2.04441 -0.00012 -0.00210 -0.00047 -0.00257 2.04184 A1 2.01294 -0.00251 -0.00456 -0.00739 -0.01196 2.00098 A2 2.17592 0.00219 0.00650 0.00226 0.00875 2.18468 A3 2.09431 0.00032 -0.00194 0.00517 0.00322 2.09753 A4 2.18114 0.00105 0.00638 0.00073 0.00710 2.18824 A5 2.00001 -0.00064 -0.00165 -0.00118 -0.00283 1.99717 A6 2.10203 -0.00041 -0.00473 0.00046 -0.00426 2.09777 A7 2.15004 -0.00023 -0.00171 -0.00064 -0.00235 2.14769 A8 2.16173 -0.00008 0.00312 -0.00148 0.00164 2.16337 A9 1.97141 0.00031 -0.00141 0.00212 0.00071 1.97212 A10 2.15467 -0.00072 -0.00320 -0.00233 -0.00553 2.14913 A11 2.15047 0.00110 0.00576 0.00266 0.00842 2.15889 A12 1.97805 -0.00038 -0.00257 -0.00031 -0.00288 1.97516 D1 -3.10627 0.00007 0.01075 0.03244 0.04318 -3.06309 D2 0.03228 0.00011 0.00949 0.03620 0.04569 0.07796 D3 0.03990 -0.00003 0.01333 0.02340 0.03675 0.07665 D4 -3.10473 0.00002 0.01208 0.02717 0.03925 -3.06548 D5 3.14129 0.00005 -0.00142 0.00668 0.00527 -3.13663 D6 0.00239 -0.00006 0.00028 0.00004 0.00033 0.00272 D7 0.00448 -0.00004 0.00127 -0.00272 -0.00146 0.00302 D8 -3.13442 -0.00016 0.00297 -0.00936 -0.00640 -3.14082 D9 3.13979 0.00005 -0.00107 0.00360 0.00254 -3.14086 D10 -0.00036 0.00001 -0.00029 0.00130 0.00101 0.00065 D11 0.00141 0.00000 0.00026 -0.00036 -0.00011 0.00130 D12 -3.13874 -0.00004 0.00103 -0.00267 -0.00164 -3.14038 Item Value Threshold Converged? Maximum Force 0.002513 0.000450 NO RMS Force 0.000862 0.000300 NO Maximum Displacement 0.059514 0.001800 NO RMS Displacement 0.025735 0.001200 NO Predicted change in Energy=-4.747152D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.916553 4.051148 2.489873 2 6 0 1.465604 4.267714 2.448759 3 6 0 0.538912 3.305978 2.478761 4 1 0 3.514981 4.969222 2.533600 5 1 0 1.166607 5.317823 2.389398 6 1 0 -0.520723 3.508293 2.445812 7 6 0 3.516879 2.858347 2.479592 8 1 0 0.765721 2.250568 2.538016 9 1 0 4.587634 2.737111 2.515376 10 1 0 2.983936 1.919403 2.436846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467599 0.000000 3 C 2.491702 1.335887 0.000000 4 H 1.096762 2.167777 3.409747 0.000000 5 H 2.162608 1.093459 2.109386 2.378482 0.000000 6 H 3.480158 2.126552 1.079279 4.292892 2.474806 7 C 1.335392 2.488975 3.011422 2.111567 3.403078 8 H 2.805439 2.136979 1.081130 3.866462 3.096910 9 H 2.125995 3.477680 4.088655 2.476538 4.287117 10 H 2.133470 2.796434 2.811136 3.097220 3.854115 6 7 8 9 10 6 H 0.000000 7 C 4.089719 0.000000 8 H 1.801474 2.818099 0.000000 9 H 5.166708 1.078190 3.852825 0.000000 10 H 3.848024 1.080496 2.245080 1.801849 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 0.734938 0.579236 0.014291 2 6 0 -0.732371 0.579343 -0.014892 3 6 0 -1.506555 -0.509012 0.011840 4 1 0 1.191520 1.575248 0.063065 5 1 0 -1.183680 1.574214 -0.061840 6 1 0 -2.584683 -0.465238 -0.011959 7 6 0 1.504773 -0.511610 -0.011842 8 1 0 -1.125857 -1.519792 0.059117 9 1 0 2.581945 -0.473580 0.015518 10 1 0 1.116045 -1.518594 -0.060283 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7039470 5.8643868 4.5719200 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 70.7044212400 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_butdiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000068 -0.000682 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.469161101795E-01 A.U. after 12 cycles NFock= 11 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 0.001043158 0.000393163 0.000472519 2 6 -0.000710917 -0.000615827 -0.000312230 3 6 0.000939686 -0.000090480 -0.000007810 4 1 -0.001053748 -0.000645185 -0.000106881 5 1 0.000062034 0.000701087 -0.000021589 6 1 -0.000524489 0.000216896 0.000041791 7 6 -0.000989517 0.000089261 0.000115698 8 1 0.000213915 0.000293681 0.000046337 9 1 0.001048551 -0.000080380 -0.000135869 10 1 -0.000028673 -0.000262215 -0.000091966 ------------------------------------------------------------------- Cartesian Forces: Max 0.001053748 RMS 0.000517503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001119288 RMS 0.000400419 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 4 5 6 7 8 9 DE= -6.12D-05 DEPred=-4.75D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 1.4270D+00 2.5765D-01 Trust test= 1.29D+00 RLast= 8.59D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00170 0.01698 0.01814 0.03012 0.03014 Eigenvalues --- 0.03015 0.03144 0.10501 0.14631 0.15882 Eigenvalues --- 0.16013 0.16126 0.16397 0.19915 0.23742 Eigenvalues --- 0.34696 0.34960 0.36756 0.37241 0.37544 Eigenvalues --- 0.40537 0.41708 0.69352 0.74880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.01498322D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35195 -0.35195 Iteration 1 RMS(Cart)= 0.02800403 RMS(Int)= 0.00034451 Iteration 2 RMS(Cart)= 0.00058731 RMS(Int)= 0.00000639 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77336 0.00010 0.00024 0.00036 0.00060 2.77396 R2 2.07258 -0.00112 -0.00034 -0.00225 -0.00259 2.06999 R3 2.52353 0.00024 -0.00021 -0.00027 -0.00048 2.52304 R4 2.52446 -0.00074 -0.00043 -0.00066 -0.00109 2.52337 R5 2.06634 0.00066 0.00106 0.00128 0.00235 2.06868 R6 2.03954 0.00055 0.00031 0.00111 0.00142 2.04096 R7 2.04304 -0.00024 -0.00046 -0.00041 -0.00087 2.04217 R8 2.03748 0.00105 0.00082 0.00222 0.00304 2.04052 R9 2.04184 0.00025 -0.00090 0.00013 -0.00077 2.04107 A1 2.00098 -0.00075 -0.00421 -0.00367 -0.00789 1.99309 A2 2.18468 0.00040 0.00308 0.00162 0.00469 2.18936 A3 2.09753 0.00035 0.00113 0.00206 0.00318 2.10071 A4 2.18824 -0.00032 0.00250 -0.00015 0.00234 2.19059 A5 1.99717 -0.00010 -0.00100 -0.00133 -0.00233 1.99484 A6 2.09777 0.00042 -0.00150 0.00148 -0.00002 2.09774 A7 2.14769 0.00003 -0.00083 -0.00024 -0.00107 2.14663 A8 2.16337 -0.00029 0.00058 -0.00107 -0.00050 2.16288 A9 1.97212 0.00026 0.00025 0.00131 0.00156 1.97368 A10 2.14913 -0.00011 -0.00195 -0.00120 -0.00315 2.14598 A11 2.15889 0.00016 0.00296 0.00149 0.00445 2.16333 A12 1.97516 -0.00005 -0.00102 -0.00028 -0.00130 1.97386 D1 -3.06309 0.00003 0.01520 0.03198 0.04718 -3.01591 D2 0.07796 -0.00005 0.01608 0.02621 0.04230 0.12026 D3 0.07665 0.00018 0.01293 0.04324 0.05616 0.13281 D4 -3.06548 0.00010 0.01381 0.03747 0.05128 -3.01420 D5 -3.13663 -0.00022 0.00185 -0.01137 -0.00952 3.13704 D6 0.00272 -0.00001 0.00012 -0.00250 -0.00239 0.00033 D7 0.00302 -0.00007 -0.00051 0.00047 -0.00004 0.00298 D8 -3.14082 0.00015 -0.00225 0.00933 0.00709 -3.13373 D9 -3.14086 -0.00010 0.00089 -0.00527 -0.00438 3.13795 D10 0.00065 0.00001 0.00035 -0.00104 -0.00069 -0.00004 D11 0.00130 -0.00001 -0.00004 0.00081 0.00078 0.00208 D12 -3.14038 0.00009 -0.00058 0.00504 0.00446 -3.13592 Item Value Threshold Converged? Maximum Force 0.001119 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.078326 0.001800 NO RMS Displacement 0.028129 0.001200 NO Predicted change in Energy=-1.892285D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.915436 4.046139 2.501535 2 6 0 1.465158 4.264367 2.439431 3 6 0 0.534161 3.308358 2.487837 4 1 0 3.505346 4.966481 2.571242 5 1 0 1.171159 5.315153 2.351210 6 1 0 -0.524765 3.515807 2.441928 7 6 0 3.521388 2.856812 2.471345 8 1 0 0.755905 2.254661 2.579465 9 1 0 4.594248 2.742888 2.515578 10 1 0 2.998067 1.914942 2.396465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467919 0.000000 3 C 2.492986 1.335310 0.000000 4 H 1.095391 2.161644 3.403567 0.000000 5 H 2.162289 1.094701 2.109896 2.370320 0.000000 6 H 3.481348 2.126063 1.080031 4.285204 2.474274 7 C 1.335136 2.492049 3.021206 2.112094 3.403153 8 H 2.806962 2.135782 1.080668 3.861795 3.096957 9 H 2.125340 3.480215 4.099369 2.476524 4.284985 10 H 2.135384 2.805610 2.832099 3.098349 3.860190 6 7 8 9 10 6 H 0.000000 7 C 4.099572 0.000000 8 H 1.802643 2.832343 0.000000 9 H 5.177559 1.079798 3.869795 0.000000 10 H 3.869777 1.080088 2.275123 1.802075 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 0.733903 0.576383 0.026094 2 6 0 -0.733099 0.576257 -0.025780 3 6 0 -1.510704 -0.508360 0.018826 4 1 0 1.180391 1.573827 0.101176 5 1 0 -1.181170 1.572114 -0.102407 6 1 0 -2.589022 -0.460878 -0.019158 7 6 0 1.510269 -0.508897 -0.018747 8 1 0 -1.133620 -1.517906 0.099240 9 1 0 2.588401 -0.461810 0.018368 10 1 0 1.132799 -1.517645 -0.099580 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8027460 5.8329012 4.5609888 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 70.6788719980 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_butdiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000073 -0.000553 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.468912723000E-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 0.000139896 0.000327732 -0.000145452 2 6 -0.000489069 -0.000004531 0.000064381 3 6 0.000456628 -0.000238962 0.000178705 4 1 -0.000096191 -0.000285021 0.000192742 5 1 0.000146339 0.000154808 -0.000142660 6 1 -0.000209927 0.000030155 -0.000056675 7 6 -0.000189771 0.000178670 -0.000215657 8 1 0.000176260 0.000060787 -0.000003502 9 1 0.000372222 -0.000093675 0.000086920 10 1 -0.000306387 -0.000129964 0.000041197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489069 RMS 0.000211909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000834468 RMS 0.000272167 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 4 5 6 7 8 9 10 DE= -2.48D-05 DEPred=-1.89D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 1.4270D+00 3.0228D-01 Trust test= 1.31D+00 RLast= 1.01D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00073 0.01700 0.02025 0.03009 0.03013 Eigenvalues --- 0.03015 0.03545 0.10482 0.15291 0.16001 Eigenvalues --- 0.16036 0.16156 0.16246 0.20495 0.28651 Eigenvalues --- 0.34533 0.36327 0.36801 0.37320 0.37566 Eigenvalues --- 0.38768 0.44498 0.68963 0.77096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-5.30682140D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15788 0.13096 -0.28884 Iteration 1 RMS(Cart)= 0.04363174 RMS(Int)= 0.00083138 Iteration 2 RMS(Cart)= 0.00125899 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77396 -0.00008 0.00029 0.00075 0.00105 2.77501 R2 2.06999 -0.00028 -0.00068 -0.00242 -0.00311 2.06688 R3 2.52304 -0.00001 -0.00025 -0.00009 -0.00034 2.52270 R4 2.52337 -0.00018 -0.00052 -0.00069 -0.00121 2.52216 R5 2.06868 0.00012 0.00124 0.00117 0.00241 2.07110 R6 2.04096 0.00021 0.00048 0.00116 0.00164 2.04260 R7 2.04217 -0.00002 -0.00052 -0.00035 -0.00087 2.04129 R8 2.04052 0.00038 0.00115 0.00227 0.00343 2.04395 R9 2.04107 0.00026 -0.00086 0.00043 -0.00043 2.04064 A1 1.99309 0.00039 -0.00470 -0.00294 -0.00764 1.98545 A2 2.18936 -0.00063 0.00327 0.00063 0.00390 2.19326 A3 2.10071 0.00023 0.00143 0.00230 0.00373 2.10444 A4 2.19059 -0.00083 0.00242 -0.00135 0.00107 2.19166 A5 1.99484 0.00023 -0.00119 -0.00108 -0.00227 1.99257 A6 2.09774 0.00060 -0.00124 0.00243 0.00119 2.09893 A7 2.14663 0.00014 -0.00085 0.00005 -0.00080 2.14583 A8 2.16288 -0.00026 0.00040 -0.00155 -0.00115 2.16173 A9 1.97368 0.00012 0.00045 0.00149 0.00195 1.97562 A10 2.14598 0.00021 -0.00210 -0.00069 -0.00278 2.14320 A11 2.16333 -0.00031 0.00313 0.00076 0.00389 2.16723 A12 1.97386 0.00010 -0.00104 -0.00008 -0.00112 1.97275 D1 -3.01591 0.00014 0.01992 0.06153 0.08146 -2.93445 D2 0.12026 0.00017 0.01987 0.06028 0.08016 0.20042 D3 0.13281 0.00005 0.01948 0.06300 0.08248 0.21529 D4 -3.01420 0.00008 0.01943 0.06176 0.08119 -2.93302 D5 3.13704 0.00011 0.00002 -0.00207 -0.00205 3.13499 D6 0.00033 -0.00001 -0.00028 -0.00078 -0.00106 -0.00073 D7 0.00298 0.00002 -0.00043 -0.00049 -0.00092 0.00206 D8 -3.13373 -0.00010 -0.00073 0.00080 0.00007 -3.13366 D9 3.13795 0.00006 0.00004 -0.00067 -0.00063 3.13732 D10 -0.00004 0.00001 0.00018 0.00028 0.00046 0.00042 D11 0.00208 0.00002 0.00009 0.00066 0.00075 0.00282 D12 -3.13592 -0.00002 0.00023 0.00161 0.00184 -3.13408 Item Value Threshold Converged? Maximum Force 0.000834 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.122171 0.001800 NO RMS Displacement 0.043771 0.001200 NO Predicted change in Energy=-1.922782D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.913841 4.040498 2.515129 2 6 0 1.464672 4.260406 2.425903 3 6 0 0.529131 3.311719 2.503988 4 1 0 3.492773 4.960949 2.632985 5 1 0 1.177569 5.309333 2.289925 6 1 0 -0.528871 3.522471 2.436510 7 6 0 3.526495 2.855956 2.454953 8 1 0 0.745908 2.262806 2.644115 9 1 0 4.600740 2.748010 2.519986 10 1 0 3.013845 1.913459 2.332542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468473 0.000000 3 C 2.493608 1.334669 0.000000 4 H 1.093747 2.155652 3.394079 0.000000 5 H 2.162244 1.095977 2.111104 2.366269 0.000000 6 H 3.482355 2.125764 1.080897 4.275680 2.475137 7 C 1.334955 2.494883 3.032213 2.112777 3.400551 8 H 2.806556 2.134161 1.080206 3.850372 3.097275 9 H 2.125130 3.482975 4.110477 2.477390 4.281519 10 H 2.137202 2.813684 2.856279 3.099489 3.860789 6 7 8 9 10 6 H 0.000000 7 C 4.109815 0.000000 8 H 1.804139 2.849434 0.000000 9 H 5.188416 1.081611 3.887230 0.000000 10 H 3.892373 1.079859 2.315742 1.802732 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 0.732402 0.572811 0.041901 2 6 0 -0.733697 0.572461 -0.041565 3 6 0 -1.515225 -0.507060 0.030461 4 1 0 1.166427 1.568995 0.166486 5 1 0 -1.176168 1.567224 -0.167389 6 1 0 -2.593164 -0.457669 -0.032363 7 6 0 1.516374 -0.505267 -0.030485 8 1 0 -1.142261 -1.512447 0.160617 9 1 0 2.594863 -0.450562 0.030771 10 1 0 1.151179 -1.513213 -0.159996 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9127487 5.7960691 4.5524663 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 70.6513936530 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_butdiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000143 -0.000601 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.468640426042E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-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 -0.000796608 0.000024646 -0.000008496 2 6 -0.000118348 0.000576290 -0.000274526 3 6 -0.000091064 -0.000321519 0.000201009 4 1 0.000907786 0.000197574 0.000267234 5 1 0.000219578 -0.000446709 -0.000092396 6 1 0.000170007 -0.000166863 0.000000410 7 6 0.000549149 0.000341844 -0.000156778 8 1 0.000098878 -0.000189575 0.000043626 9 1 -0.000423807 -0.000082108 0.000052903 10 1 -0.000515571 0.000066420 -0.000032987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907786 RMS 0.000337020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001634432 RMS 0.000544151 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 5 6 7 8 9 10 11 DE= -2.72D-05 DEPred=-1.92D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 1.4270D+00 4.8951D-01 Trust test= 1.42D+00 RLast= 1.63D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00019 0.01704 0.02062 0.03012 0.03016 Eigenvalues --- 0.03020 0.03694 0.11888 0.15285 0.15790 Eigenvalues --- 0.16017 0.16146 0.16230 0.20591 0.25420 Eigenvalues --- 0.34660 0.36090 0.37091 0.37225 0.37479 Eigenvalues --- 0.39612 0.61981 0.69979 1.28992 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.31097073D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48639 1.33054 -0.12988 -0.68705 Iteration 1 RMS(Cart)= 0.09484108 RMS(Int)= 0.00389202 Iteration 2 RMS(Cart)= 0.00586622 RMS(Int)= 0.00001473 Iteration 3 RMS(Cart)= 0.00001342 RMS(Int)= 0.00001335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77501 -0.00035 0.00043 0.00240 0.00283 2.77784 R2 2.06688 0.00068 -0.00118 -0.00752 -0.00870 2.05818 R3 2.52270 -0.00046 -0.00063 -0.00006 -0.00069 2.52201 R4 2.52216 0.00037 -0.00110 -0.00191 -0.00301 2.51915 R5 2.07110 -0.00047 0.00276 0.00368 0.00644 2.07753 R6 2.04260 -0.00020 0.00092 0.00351 0.00443 2.04703 R7 2.04129 0.00021 -0.00117 -0.00107 -0.00223 2.03906 R8 2.04395 -0.00041 0.00233 0.00669 0.00902 2.05297 R9 2.04064 0.00019 -0.00217 0.00148 -0.00070 2.03994 A1 1.98545 0.00151 -0.01074 -0.00786 -0.01861 1.96684 A2 2.19326 -0.00163 0.00784 0.00064 0.00847 2.20174 A3 2.10444 0.00013 0.00289 0.00721 0.01010 2.11454 A4 2.19166 -0.00124 0.00624 -0.00459 0.00165 2.19331 A5 1.99257 0.00053 -0.00269 -0.00256 -0.00525 1.98732 A6 2.09893 0.00072 -0.00356 0.00714 0.00357 2.10251 A7 2.14583 0.00021 -0.00207 0.00038 -0.00170 2.14413 A8 2.16173 -0.00017 0.00131 -0.00485 -0.00354 2.15819 A9 1.97562 -0.00005 0.00076 0.00446 0.00522 1.98084 A10 2.14320 0.00049 -0.00495 -0.00146 -0.00641 2.13679 A11 2.16723 -0.00074 0.00742 0.00121 0.00862 2.17584 A12 1.97275 0.00025 -0.00247 0.00024 -0.00223 1.97051 D1 -2.93445 0.00018 0.02637 0.15010 0.17650 -2.75795 D2 0.20042 0.00018 0.02477 0.14836 0.17316 0.37359 D3 0.21529 0.00013 0.02876 0.15147 0.18020 0.39550 D4 -2.93302 0.00014 0.02716 0.14973 0.17687 -2.75615 D5 3.13499 0.00010 -0.00311 -0.00357 -0.00671 3.12828 D6 -0.00073 0.00003 -0.00118 -0.00202 -0.00323 -0.00396 D7 0.00206 0.00005 -0.00057 -0.00205 -0.00259 -0.00053 D8 -3.13366 -0.00003 0.00136 -0.00050 0.00088 -3.13277 D9 3.13732 0.00002 -0.00151 -0.00036 -0.00187 3.13545 D10 0.00042 0.00001 -0.00011 0.00104 0.00093 0.00135 D11 0.00282 0.00002 0.00017 0.00152 0.00170 0.00452 D12 -3.13408 0.00001 0.00158 0.00292 0.00450 -3.12958 Item Value Threshold Converged? Maximum Force 0.001634 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.261437 0.001800 NO RMS Displacement 0.095598 0.001200 NO Predicted change in Energy=-3.853372D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.909060 4.024195 2.544176 2 6 0 1.463680 4.248170 2.397468 3 6 0 0.515291 3.322093 2.539007 4 1 0 3.455981 4.940049 2.764001 5 1 0 1.196560 5.287723 2.159521 6 1 0 -0.539844 3.539501 2.425705 7 6 0 3.541290 2.855492 2.419474 8 1 0 0.718239 2.290669 2.782462 9 1 0 4.617998 2.760991 2.529028 10 1 0 3.057848 1.916725 2.195193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469970 0.000000 3 C 2.494614 1.333077 0.000000 4 H 1.089144 2.140632 3.363935 0.000000 5 H 2.162665 1.099383 2.114672 2.364584 0.000000 6 H 3.484810 2.125352 1.083242 4.247658 2.478353 7 C 1.334591 2.501300 3.064094 2.114558 3.388375 8 H 2.803852 2.129722 1.079024 3.809828 3.098255 9 H 2.125179 3.489804 4.140910 2.480683 4.269327 10 H 2.141344 2.831593 2.925382 3.102021 3.850882 6 7 8 9 10 6 H 0.000000 7 C 4.138063 0.000000 8 H 1.808212 2.901793 0.000000 9 H 5.217288 1.086385 3.936185 0.000000 10 H 3.953470 1.079491 2.441001 1.805076 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 0.727949 0.561620 0.076259 2 6 0 -0.734150 0.560931 -0.075648 3 6 0 -1.528613 -0.501648 0.054150 4 1 0 1.126062 1.549066 0.305802 5 1 0 -1.157787 1.548727 -0.306807 6 1 0 -2.604258 -0.448844 -0.062529 7 6 0 1.533547 -0.494342 -0.054465 8 1 0 -1.169653 -1.491369 0.290571 9 1 0 2.611535 -0.422356 0.059523 10 1 0 1.201706 -1.494585 -0.288337 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2456620 5.6890087 4.5335776 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 70.5771562225 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_butdiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000013 0.000735 -0.001418 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.468861878720E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-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 -0.003013640 -0.001153461 -0.000218631 2 6 0.000683856 0.001959285 -0.001426703 3 6 -0.001462572 -0.000329808 0.000175748 4 1 0.003439610 0.001666458 0.000891956 5 1 0.000453799 -0.002024874 0.000228047 6 1 0.001215077 -0.000668109 0.000250122 7 6 0.002327612 0.000917982 0.000152611 8 1 -0.000103906 -0.000864874 0.000149285 9 1 -0.002557980 -0.000073719 -0.000130867 10 1 -0.000981857 0.000571120 -0.000071568 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439610 RMS 0.001363256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004203737 RMS 0.001535152 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 9 10 12 11 DE= 2.21D-05 DEPred=-3.85D-06 R=-5.75D+00 Trust test=-5.75D+00 RLast= 3.55D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 1 1 1 1 1 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63632. Iteration 1 RMS(Cart)= 0.06109917 RMS(Int)= 0.00158199 Iteration 2 RMS(Cart)= 0.00231731 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000159 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77784 -0.00100 -0.00180 0.00000 -0.00180 2.77604 R2 2.05818 0.00331 0.00553 0.00000 0.00553 2.06372 R3 2.52201 -0.00181 0.00044 0.00000 0.00044 2.52245 R4 2.51915 0.00161 0.00191 0.00000 0.00191 2.52106 R5 2.07753 -0.00207 -0.00409 0.00000 -0.00409 2.07344 R6 2.04703 -0.00134 -0.00282 0.00000 -0.00282 2.04421 R7 2.03906 0.00084 0.00142 0.00000 0.00142 2.04048 R8 2.05297 -0.00254 -0.00574 0.00000 -0.00574 2.04723 R9 2.03994 -0.00004 0.00044 0.00000 0.00044 2.04038 A1 1.96684 0.00420 0.01184 0.00000 0.01184 1.97869 A2 2.20174 -0.00408 -0.00539 0.00000 -0.00539 2.19634 A3 2.11454 -0.00013 -0.00643 0.00000 -0.00643 2.10812 A4 2.19331 -0.00218 -0.00105 0.00000 -0.00105 2.19226 A5 1.98732 0.00116 0.00334 0.00000 0.00334 1.99066 A6 2.10251 0.00102 -0.00227 0.00000 -0.00227 2.10023 A7 2.14413 0.00039 0.00108 0.00000 0.00108 2.14521 A8 2.15819 0.00008 0.00225 0.00000 0.00225 2.16044 A9 1.98084 -0.00047 -0.00332 0.00000 -0.00332 1.97752 A10 2.13679 0.00114 0.00408 0.00000 0.00408 2.14087 A11 2.17584 -0.00173 -0.00548 0.00000 -0.00548 2.17036 A12 1.97051 0.00059 0.00142 0.00000 0.00142 1.97193 D1 -2.75795 0.00022 -0.11231 0.00000 -0.11231 -2.87027 D2 0.37359 0.00022 -0.11019 0.00000 -0.11019 0.26340 D3 0.39550 0.00014 -0.11466 0.00000 -0.11466 0.28083 D4 -2.75615 0.00014 -0.11254 0.00000 -0.11254 -2.86869 D5 3.12828 0.00020 0.00427 0.00000 0.00427 3.13255 D6 -0.00396 0.00009 0.00206 0.00000 0.00206 -0.00190 D7 -0.00053 0.00010 0.00165 0.00000 0.00165 0.00112 D8 -3.13277 -0.00001 -0.00056 0.00000 -0.00056 -3.13334 D9 3.13545 -0.00002 0.00119 0.00000 0.00119 3.13664 D10 0.00135 -0.00003 -0.00059 0.00000 -0.00059 0.00076 D11 0.00452 -0.00002 -0.00108 0.00000 -0.00108 0.00344 D12 -3.12958 -0.00003 -0.00286 0.00000 -0.00287 -3.13244 Item Value Threshold Converged? Maximum Force 0.004204 0.000450 NO RMS Force 0.001535 0.000300 NO Maximum Displacement 0.165458 0.001800 NO RMS Displacement 0.060933 0.001200 NO Predicted change in Energy=-1.310511D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.912315 4.035159 2.525870 2 6 0 1.464286 4.256562 2.415407 3 6 0 0.524590 3.315025 2.516776 4 1 0 3.480546 4.954738 2.681149 5 1 0 1.183770 5.303048 2.242028 6 1 0 -0.532584 3.528237 2.432466 7 6 0 3.531264 2.855488 2.442021 8 1 0 0.737007 2.271442 2.694905 9 1 0 4.606640 2.752378 2.523120 10 1 0 3.028270 1.913528 2.282294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469017 0.000000 3 C 2.493974 1.334090 0.000000 4 H 1.092073 2.150204 3.384281 0.000000 5 H 2.162401 1.097216 2.112402 2.364176 0.000000 6 H 3.483249 2.125614 1.081750 4.266376 2.476306 7 C 1.334823 2.497222 3.042507 2.113434 3.397245 8 H 2.805573 2.132547 1.079776 3.837613 3.097633 9 H 2.125152 3.485479 4.120648 2.478598 4.277963 10 H 2.138713 2.820208 2.878817 3.100419 3.859100 6 7 8 9 10 6 H 0.000000 7 C 4.119167 0.000000 8 H 1.805621 2.865822 0.000000 9 H 5.198249 1.083347 3.903187 0.000000 10 H 3.912737 1.079725 2.355469 1.803585 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 0.730939 0.569307 0.054470 2 6 0 -0.734066 0.568770 -0.054029 3 6 0 -1.519460 -0.505582 0.039351 4 1 0 1.152877 1.563286 0.217559 5 1 0 -1.170743 1.561824 -0.218461 6 1 0 -2.596876 -0.454975 -0.043085 7 6 0 1.522024 -0.501726 -0.039469 8 1 0 -1.150523 -1.506168 0.208561 9 1 0 2.600678 -0.440720 0.040693 10 1 0 1.167962 -1.507863 -0.207200 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0177242 5.7613804 4.5457410 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 70.6265160215 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_butdiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000194 -0.000530 Ang= -0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000013 -0.000551 0.000889 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.468560604464E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-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 -0.001644869 -0.000368147 -0.000029535 2 6 0.000196083 0.001110764 -0.000619598 3 6 -0.000611639 -0.000342913 0.000205061 4 1 0.001847475 0.000713918 0.000432522 5 1 0.000301059 -0.001034368 -0.000007410 6 1 0.000552618 -0.000351204 0.000071072 7 6 0.001219661 0.000524081 -0.000081709 8 1 0.000017356 -0.000433419 0.000082247 9 1 -0.001203743 -0.000071596 0.000010222 10 1 -0.000674002 0.000252884 -0.000062872 ------------------------------------------------------------------- Cartesian Forces: Max 0.001847475 RMS 0.000699439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002501882 RMS 0.000886167 Search for a local minimum. Step number 13 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 5 6 7 8 9 10 12 11 13 ITU= 0 -1 1 1 1 1 1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.01707 0.02092 0.02997 0.03014 Eigenvalues --- 0.03020 0.03829 0.10851 0.15257 0.15566 Eigenvalues --- 0.16012 0.16113 0.16218 0.20334 0.26798 Eigenvalues --- 0.34679 0.36207 0.36454 0.37181 0.37579 Eigenvalues --- 0.37850 0.50336 0.67335 0.91282 RFO step: Lambda=-1.21279191D-04 EMin= 2.88852164D-04 Quartic linear search produced a step of 0.00324. Iteration 1 RMS(Cart)= 0.10618357 RMS(Int)= 0.00517418 Iteration 2 RMS(Cart)= 0.00816249 RMS(Int)= 0.00001712 Iteration 3 RMS(Cart)= 0.00003022 RMS(Int)= 0.00000580 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77604 -0.00059 0.00000 0.00475 0.00475 2.78079 R2 2.06372 0.00162 -0.00001 -0.00047 -0.00048 2.06324 R3 2.52245 -0.00092 0.00000 0.00058 0.00058 2.52303 R4 2.52106 0.00085 0.00000 -0.00063 -0.00064 2.52043 R5 2.07344 -0.00106 0.00001 0.00115 0.00115 2.07459 R6 2.04421 -0.00061 0.00001 0.00131 0.00132 2.04553 R7 2.04048 0.00044 0.00000 -0.00009 -0.00010 2.04039 R8 2.04723 -0.00119 0.00001 0.00298 0.00299 2.05022 R9 2.04038 0.00010 0.00000 0.00093 0.00092 2.04131 A1 1.97869 0.00249 -0.00002 -0.00217 -0.00220 1.97648 A2 2.19634 -0.00250 0.00001 0.00493 0.00492 2.20127 A3 2.10812 0.00001 0.00001 -0.00283 -0.00283 2.10529 A4 2.19226 -0.00156 0.00000 -0.00350 -0.00351 2.18876 A5 1.99066 0.00076 -0.00001 -0.00142 -0.00143 1.98923 A6 2.10023 0.00080 0.00000 0.00486 0.00486 2.10509 A7 2.14521 0.00027 0.00000 0.00105 0.00105 2.14626 A8 2.16044 -0.00007 0.00000 -0.00230 -0.00231 2.15813 A9 1.97752 -0.00021 0.00001 0.00122 0.00122 1.97874 A10 2.14087 0.00072 -0.00001 -0.00042 -0.00044 2.14043 A11 2.17036 -0.00109 0.00001 0.00220 0.00221 2.17257 A12 1.97193 0.00037 0.00000 -0.00182 -0.00183 1.97011 D1 -2.87027 0.00021 0.00021 0.20050 0.20070 -2.66957 D2 0.26340 0.00020 0.00020 0.19310 0.19331 0.45671 D3 0.28083 0.00016 0.00021 0.20925 0.20946 0.49029 D4 -2.86869 0.00015 0.00021 0.20185 0.20207 -2.66662 D5 3.13255 0.00014 -0.00001 -0.00827 -0.00827 3.12428 D6 -0.00190 0.00006 0.00000 -0.00112 -0.00112 -0.00303 D7 0.00112 0.00007 0.00000 0.00107 0.00107 0.00219 D8 -3.13334 -0.00001 0.00000 0.00822 0.00822 -3.12512 D9 3.13664 0.00001 0.00000 -0.00639 -0.00640 3.13024 D10 0.00076 0.00001 0.00000 -0.00051 -0.00051 0.00025 D11 0.00344 0.00001 0.00000 0.00147 0.00147 0.00491 D12 -3.13244 0.00001 0.00001 0.00735 0.00736 -3.12508 Item Value Threshold Converged? Maximum Force 0.002502 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.300358 0.001800 NO RMS Displacement 0.108551 0.001200 NO Predicted change in Energy=-7.050763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.905456 4.019892 2.560055 2 6 0 1.462207 4.244160 2.380773 3 6 0 0.510040 3.326714 2.555605 4 1 0 3.452019 4.925712 2.829930 5 1 0 1.202742 5.271343 2.093028 6 1 0 -0.543192 3.538017 2.422390 7 6 0 3.547162 2.859640 2.403228 8 1 0 0.708302 2.307672 2.852342 9 1 0 4.619545 2.761570 2.535332 10 1 0 3.071821 1.930887 2.123351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471532 0.000000 3 C 2.493699 1.333752 0.000000 4 H 1.091821 2.150723 3.359656 0.000000 5 H 2.164134 1.097826 2.115513 2.392014 0.000000 6 H 3.484872 2.126498 1.082448 4.248941 2.482173 7 C 1.335128 2.502886 3.076603 2.111819 3.377697 8 H 2.800825 2.130901 1.079725 3.792443 3.099092 9 H 2.126520 3.491525 4.148232 2.476573 4.262526 10 H 2.140638 2.829904 2.949220 3.100448 3.827926 6 7 8 9 10 6 H 0.000000 7 C 4.146271 0.000000 8 H 1.806888 2.926688 0.000000 9 H 5.222018 1.084930 3.950233 0.000000 10 H 3.967444 1.080214 2.501923 1.804220 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 0.725783 0.556239 0.094701 2 6 0 -0.733548 0.557405 -0.094397 3 6 0 -1.534347 -0.497092 0.065763 4 1 0 1.124618 1.532937 0.375885 5 1 0 -1.146047 1.534947 -0.376317 6 1 0 -2.606630 -0.449149 -0.074248 7 6 0 1.539430 -0.490067 -0.065888 8 1 0 -1.183633 -1.476085 0.356248 9 1 0 2.613218 -0.423175 0.074036 10 1 0 1.214564 -1.478382 -0.356679 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3489787 5.6425978 4.5325935 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 70.5400191737 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_butdiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000117 0.000922 -0.000707 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.467542976406E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-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 -0.001808638 -0.000945997 -0.000578877 2 6 0.001486753 0.000448016 -0.000737368 3 6 -0.000302819 0.000063985 0.000322098 4 1 0.001588411 0.001075880 0.000862747 5 1 0.000477830 -0.001491201 0.000073545 6 1 0.000960502 -0.000431790 0.000105604 7 6 0.000446677 0.001072559 -0.000199100 8 1 0.000041107 -0.000532682 -0.000006795 9 1 -0.002026790 0.000053995 -0.000007238 10 1 -0.000863032 0.000687236 0.000165384 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026790 RMS 0.000869644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004329334 RMS 0.001433212 Search for a local minimum. Step number 14 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 12 11 13 14 DE= -1.02D-04 DEPred=-7.05D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-01 DXNew= 7.1352D-01 1.2101D+00 Trust test= 1.44D+00 RLast= 4.03D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 1 1 1 1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00024 0.01715 0.02135 0.03003 0.03019 Eigenvalues --- 0.03038 0.04031 0.11255 0.14922 0.15244 Eigenvalues --- 0.16030 0.16064 0.16304 0.20292 0.21805 Eigenvalues --- 0.34197 0.34932 0.36667 0.37180 0.37528 Eigenvalues --- 0.37888 0.46482 0.69480 0.98319 RFO step: Lambda=-2.46073071D-04 EMin= 2.36707323D-04 Quartic linear search produced a step of 0.30714. Iteration 1 RMS(Cart)= 0.10534053 RMS(Int)= 0.00501732 Iteration 2 RMS(Cart)= 0.00754913 RMS(Int)= 0.00001199 Iteration 3 RMS(Cart)= 0.00002390 RMS(Int)= 0.00000381 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78079 -0.00288 0.00146 0.00224 0.00370 2.78449 R2 2.06324 0.00190 -0.00015 0.00469 0.00454 2.06779 R3 2.52303 -0.00275 0.00018 0.00015 0.00032 2.52335 R4 2.52043 0.00018 -0.00020 0.00085 0.00066 2.52109 R5 2.07459 -0.00153 0.00035 -0.00497 -0.00461 2.06998 R6 2.04553 -0.00103 0.00040 -0.00221 -0.00181 2.04372 R7 2.04039 0.00051 -0.00003 0.00224 0.00221 2.04259 R8 2.05022 -0.00201 0.00092 -0.00449 -0.00357 2.04665 R9 2.04131 -0.00025 0.00028 0.00294 0.00323 2.04454 A1 1.97648 0.00301 -0.00068 0.01527 0.01459 1.99107 A2 2.20127 -0.00433 0.00151 -0.01189 -0.01038 2.19089 A3 2.10529 0.00133 -0.00087 -0.00337 -0.00424 2.10105 A4 2.18876 -0.00216 -0.00108 -0.01275 -0.01383 2.17492 A5 1.98923 0.00098 -0.00044 0.00348 0.00304 1.99227 A6 2.10509 0.00118 0.00149 0.00928 0.01076 2.11586 A7 2.14626 0.00026 0.00032 0.00395 0.00427 2.15053 A8 2.15813 -0.00006 -0.00071 -0.00277 -0.00348 2.15466 A9 1.97874 -0.00020 0.00038 -0.00118 -0.00080 1.97794 A10 2.14043 0.00084 -0.00013 0.00758 0.00745 2.14788 A11 2.17257 -0.00152 0.00068 -0.01025 -0.00958 2.16299 A12 1.97011 0.00068 -0.00056 0.00268 0.00212 1.97222 D1 -2.66957 0.00020 0.06164 0.13772 0.19936 -2.47021 D2 0.45671 0.00033 0.05937 0.13816 0.19753 0.65424 D3 0.49029 -0.00004 0.06433 0.13686 0.20119 0.69148 D4 -2.66662 0.00009 0.06206 0.13730 0.19937 -2.46726 D5 3.12428 0.00036 -0.00254 0.00249 -0.00005 3.12423 D6 -0.00303 0.00002 -0.00034 0.00142 0.00108 -0.00195 D7 0.00219 0.00009 0.00033 0.00139 0.00172 0.00390 D8 -3.12512 -0.00025 0.00252 0.00032 0.00284 -3.12227 D9 3.13024 0.00013 -0.00197 -0.00107 -0.00304 3.12720 D10 0.00025 -0.00006 -0.00016 -0.00195 -0.00211 -0.00187 D11 0.00491 0.00000 0.00045 -0.00147 -0.00101 0.00390 D12 -3.12508 -0.00019 0.00226 -0.00235 -0.00009 -3.12517 Item Value Threshold Converged? Maximum Force 0.004329 0.000450 NO RMS Force 0.001433 0.000300 NO Maximum Displacement 0.285495 0.001800 NO RMS Displacement 0.105700 0.001200 NO Predicted change in Energy=-1.738885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.897944 4.010506 2.592620 2 6 0 1.462365 4.232898 2.345987 3 6 0 0.503581 3.338701 2.592906 4 1 0 3.426345 4.888617 2.976082 5 1 0 1.224669 5.224806 1.946630 6 1 0 -0.545745 3.530807 2.415038 7 6 0 3.556806 2.871341 2.366287 8 1 0 0.695788 2.356121 3.000245 9 1 0 4.618315 2.756571 2.547965 10 1 0 3.096036 1.975238 1.972274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473490 0.000000 3 C 2.486825 1.334101 0.000000 4 H 1.094225 2.164302 3.330408 0.000000 5 H 2.166028 1.095385 2.120150 2.453604 0.000000 6 H 3.481471 2.128428 1.081492 4.235081 2.494675 7 C 1.335298 2.498185 3.097090 2.111462 3.339726 8 H 2.784357 2.130254 1.080894 3.724253 3.101479 9 H 2.129325 3.490037 4.155952 2.479859 4.239178 10 H 2.136910 2.811684 2.994168 3.099114 3.749982 6 7 8 9 10 6 H 0.000000 7 C 4.155501 0.000000 8 H 1.806587 2.975362 0.000000 9 H 5.223469 1.083042 3.968770 0.000000 10 H 3.984771 1.081922 2.638748 1.805335 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 0.719960 0.544105 0.133847 2 6 0 -0.728929 0.547246 -0.134266 3 6 0 -1.543441 -0.485183 0.090426 4 1 0 1.102301 1.488736 0.532364 5 1 0 -1.109393 1.495159 -0.529965 6 1 0 -2.607044 -0.453707 -0.102921 7 6 0 1.548362 -0.478885 -0.090348 8 1 0 -1.209471 -1.430897 0.493440 9 1 0 2.612137 -0.432113 0.107585 10 1 0 1.235755 -1.430872 -0.498457 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5669942 5.5615149 4.5578415 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 70.5118007388 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_butdiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000274 0.001137 0.000375 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.465652593660E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-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 -0.000077940 -0.000953767 -0.000609530 2 6 0.002249611 -0.001147007 0.000087832 3 6 0.000673208 0.000577663 0.000152726 4 1 -0.000463249 0.000549961 0.000446765 5 1 0.000254565 -0.000786267 0.000064784 6 1 0.000722499 -0.000147864 0.000051238 7 6 -0.001599084 0.000915340 -0.000512970 8 1 -0.000011667 -0.000122522 -0.000168779 9 1 -0.001453643 0.000258737 -0.000006688 10 1 -0.000294301 0.000855726 0.000494623 ------------------------------------------------------------------- Cartesian Forces: Max 0.002249611 RMS 0.000761079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004065021 RMS 0.001304080 Search for a local minimum. Step number 15 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 12 14 15 DE= -1.89D-04 DEPred=-1.74D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-01 DXNew= 1.2000D+00 1.1998D+00 Trust test= 1.09D+00 RLast= 4.00D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00046 0.01718 0.02129 0.03001 0.03017 Eigenvalues --- 0.03044 0.04005 0.08934 0.14497 0.15220 Eigenvalues --- 0.16021 0.16047 0.16404 0.18032 0.20520 Eigenvalues --- 0.31995 0.34959 0.36490 0.37186 0.37471 Eigenvalues --- 0.37637 0.45878 0.69694 0.98648 RFO step: Lambda=-1.13633681D-04 EMin= 4.55935194D-04 Quartic linear search produced a step of 0.33764. Iteration 1 RMS(Cart)= 0.02112092 RMS(Int)= 0.00013570 Iteration 2 RMS(Cart)= 0.00016835 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78449 -0.00407 0.00125 -0.00323 -0.00198 2.78251 R2 2.06779 0.00037 0.00153 0.00257 0.00411 2.07189 R3 2.52335 -0.00338 0.00011 -0.00131 -0.00121 2.52214 R4 2.52109 -0.00119 0.00022 0.00063 0.00085 2.52194 R5 2.06998 -0.00079 -0.00156 -0.00372 -0.00528 2.06470 R6 2.04372 -0.00074 -0.00061 -0.00270 -0.00331 2.04042 R7 2.04259 0.00005 0.00075 0.00100 0.00174 2.04434 R8 2.04665 -0.00145 -0.00120 -0.00558 -0.00679 2.03986 R9 2.04454 -0.00076 0.00109 -0.00024 0.00085 2.04539 A1 1.99107 0.00105 0.00493 0.00886 0.01378 2.00486 A2 2.19089 -0.00350 -0.00350 -0.01295 -0.01646 2.17443 A3 2.10105 0.00245 -0.00143 0.00418 0.00274 2.10379 A4 2.17492 -0.00118 -0.00467 -0.00327 -0.00794 2.16698 A5 1.99227 0.00053 0.00103 0.00320 0.00423 1.99651 A6 2.11586 0.00065 0.00363 0.00010 0.00373 2.11959 A7 2.15053 -0.00004 0.00144 0.00055 0.00199 2.15252 A8 2.15466 0.00006 -0.00117 0.00136 0.00019 2.15485 A9 1.97794 -0.00002 -0.00027 -0.00189 -0.00216 1.97578 A10 2.14788 0.00020 0.00251 0.00376 0.00627 2.15415 A11 2.16299 -0.00076 -0.00323 -0.00688 -0.01012 2.15287 A12 1.97222 0.00056 0.00071 0.00319 0.00390 1.97613 D1 -2.47021 0.00008 0.06731 -0.07108 -0.00376 -2.47397 D2 0.65424 0.00022 0.06670 -0.06880 -0.00210 0.65214 D3 0.69148 -0.00018 0.06793 -0.07606 -0.00813 0.68335 D4 -2.46726 -0.00004 0.06731 -0.07378 -0.00647 -2.47373 D5 3.12423 0.00029 -0.00002 0.00543 0.00541 3.12964 D6 -0.00195 -0.00009 0.00036 -0.00046 -0.00010 -0.00205 D7 0.00390 0.00004 0.00058 0.00013 0.00071 0.00462 D8 -3.12227 -0.00035 0.00096 -0.00577 -0.00480 -3.12708 D9 3.12720 0.00013 -0.00103 0.00101 -0.00001 3.12719 D10 -0.00187 -0.00010 -0.00071 -0.00207 -0.00279 -0.00466 D11 0.00390 -0.00001 -0.00034 -0.00144 -0.00178 0.00213 D12 -3.12517 -0.00024 -0.00003 -0.00452 -0.00455 -3.12972 Item Value Threshold Converged? Maximum Force 0.004065 0.000450 NO RMS Force 0.001304 0.000300 NO Maximum Displacement 0.066021 0.001800 NO RMS Displacement 0.021174 0.001200 NO Predicted change in Energy=-6.897678D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.900528 4.022589 2.594164 2 6 0 1.465790 4.239219 2.343810 3 6 0 0.517054 3.333499 2.589972 4 1 0 3.438755 4.897130 2.978322 5 1 0 1.221435 5.226551 1.944781 6 1 0 -0.533163 3.511362 2.413184 7 6 0 3.544073 2.875196 2.369089 8 1 0 0.720797 2.351068 2.994504 9 1 0 4.599735 2.740251 2.549589 10 1 0 3.061099 1.988741 1.978619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472440 0.000000 3 C 2.481091 1.334551 0.000000 4 H 1.096398 2.174407 3.336480 0.000000 5 H 2.165774 1.092592 2.120394 2.468448 0.000000 6 H 3.476254 2.128474 1.079743 4.244511 2.497976 7 C 1.334661 2.486052 3.069475 2.114349 3.332200 8 H 2.775874 2.131556 1.081817 3.724244 3.101767 9 H 2.129244 3.480066 4.125756 2.486727 4.237970 10 H 2.131012 2.782629 2.941818 3.098508 3.724100 6 7 8 9 10 6 H 0.000000 7 C 4.126803 0.000000 8 H 1.804614 2.938833 0.000000 9 H 5.192289 1.079450 3.923719 0.000000 10 H 3.927588 1.082373 2.576881 1.805041 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 0.722071 0.551182 0.133608 2 6 0 -0.725783 0.553332 -0.134333 3 6 0 -1.531265 -0.486390 0.091950 4 1 0 1.118707 1.492569 0.531801 5 1 0 -1.110232 1.496882 -0.528884 6 1 0 -2.594048 -0.465804 -0.097562 7 6 0 1.532707 -0.484869 -0.091748 8 1 0 -1.187769 -1.431218 0.491495 9 1 0 2.594408 -0.462243 0.101883 10 1 0 1.192558 -1.429715 -0.495601 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2897662 5.6441294 4.6000988 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 70.6002756452 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_butdiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000109 -0.000955 0.001202 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464998230998E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 1.0035 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 0.000869367 0.000093577 -0.000050710 2 6 0.001646862 -0.001461965 0.000990589 3 6 0.000995520 0.000392343 0.000107796 4 1 -0.001694058 -0.000343069 -0.000292439 5 1 -0.000120785 0.000302937 -0.000242004 6 1 -0.000061180 0.000129051 -0.000154997 7 6 -0.002063071 -0.000008367 -0.000610212 8 1 -0.000034667 0.000335058 -0.000135102 9 1 0.000133388 0.000182328 0.000128391 10 1 0.000328623 0.000378107 0.000258687 ------------------------------------------------------------------- Cartesian Forces: Max 0.002063071 RMS 0.000734455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002504437 RMS 0.000694289 Search for a local minimum. Step number 16 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 12 14 15 16 DE= -6.54D-05 DEPred=-6.90D-05 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-02 DXNew= 2.0178D+00 9.7290D-02 Trust test= 9.49D-01 RLast= 3.24D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00034 0.01718 0.02125 0.03008 0.03022 Eigenvalues --- 0.03052 0.04027 0.13303 0.14306 0.15335 Eigenvalues --- 0.15985 0.16058 0.16552 0.17728 0.20489 Eigenvalues --- 0.32942 0.35053 0.36477 0.37197 0.37448 Eigenvalues --- 0.37624 0.45469 0.70822 0.87649 RFO step: Lambda=-9.22360438D-05 EMin= 3.40983340D-04 Quartic linear search produced a step of -0.05555. Iteration 1 RMS(Cart)= 0.10280984 RMS(Int)= 0.00442460 Iteration 2 RMS(Cart)= 0.00639547 RMS(Int)= 0.00000733 Iteration 3 RMS(Cart)= 0.00001521 RMS(Int)= 0.00000328 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78251 -0.00250 0.00011 -0.00073 -0.00062 2.78189 R2 2.07189 -0.00121 -0.00023 -0.00197 -0.00220 2.06969 R3 2.52214 -0.00121 0.00007 -0.00196 -0.00189 2.52025 R4 2.52194 -0.00125 -0.00005 -0.00153 -0.00158 2.52036 R5 2.06470 0.00039 0.00029 -0.00016 0.00013 2.06483 R6 2.04042 0.00011 0.00018 -0.00021 -0.00003 2.04039 R7 2.04434 -0.00036 -0.00010 -0.00015 -0.00025 2.04409 R8 2.03986 0.00013 0.00038 -0.00026 0.00012 2.03998 R9 2.04539 -0.00055 -0.00005 -0.00078 -0.00082 2.04457 A1 2.00486 -0.00095 -0.00077 -0.00286 -0.00363 2.00122 A2 2.17443 -0.00071 0.00091 -0.00890 -0.00799 2.16645 A3 2.10379 0.00166 -0.00015 0.01173 0.01157 2.11536 A4 2.16698 0.00010 0.00044 -0.00479 -0.00435 2.16264 A5 1.99651 0.00000 -0.00024 -0.00004 -0.00028 1.99623 A6 2.11959 -0.00010 -0.00021 0.00480 0.00460 2.12419 A7 2.15252 -0.00019 -0.00011 0.00002 -0.00009 2.15243 A8 2.15485 0.00006 -0.00001 -0.00139 -0.00140 2.15345 A9 1.97578 0.00013 0.00012 0.00136 0.00148 1.97726 A10 2.15415 -0.00038 -0.00035 -0.00017 -0.00051 2.15364 A11 2.15287 0.00030 0.00056 -0.00115 -0.00058 2.15229 A12 1.97613 0.00008 -0.00022 0.00130 0.00108 1.97721 D1 -2.47397 0.00008 0.00021 0.19047 0.19068 -2.28329 D2 0.65214 0.00014 0.00012 0.18858 0.18871 0.84084 D3 0.68335 0.00001 0.00045 0.19304 0.19349 0.87684 D4 -2.47373 0.00007 0.00036 0.19116 0.19151 -2.28222 D5 3.12964 0.00006 -0.00030 -0.00332 -0.00363 3.12601 D6 -0.00205 -0.00002 0.00001 -0.00177 -0.00177 -0.00383 D7 0.00462 0.00001 -0.00004 -0.00047 -0.00051 0.00411 D8 -3.12708 -0.00008 0.00027 0.00108 0.00135 -3.12573 D9 3.12719 0.00011 0.00000 -0.00225 -0.00225 3.12494 D10 -0.00466 0.00003 0.00015 -0.00108 -0.00093 -0.00559 D11 0.00213 0.00004 0.00010 -0.00019 -0.00008 0.00204 D12 -3.12972 -0.00003 0.00025 0.00098 0.00124 -3.12848 Item Value Threshold Converged? Maximum Force 0.002504 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.261248 0.001800 NO RMS Displacement 0.103274 0.001200 NO Predicted change in Energy=-5.370873D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.892877 4.001919 2.624149 2 6 0 1.469388 4.215255 2.315479 3 6 0 0.502733 3.350919 2.627407 4 1 0 3.387510 4.850349 3.108957 5 1 0 1.253401 5.162531 1.815551 6 1 0 -0.540581 3.523833 2.409662 7 6 0 3.563032 2.886664 2.331331 8 1 0 0.684275 2.411711 3.132354 9 1 0 4.610894 2.748192 2.550771 10 1 0 3.112573 2.034234 1.840373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472111 0.000000 3 C 2.477216 1.333716 0.000000 4 H 1.095233 2.170747 3.286658 0.000000 5 H 2.165348 1.092662 2.122393 2.514911 0.000000 6 H 3.473213 2.127654 1.079730 4.204588 2.501334 7 C 1.333658 2.479667 3.109441 2.119332 3.283290 8 H 2.768565 2.129896 1.081685 3.640739 3.102400 9 H 2.128098 3.475154 4.152848 2.495457 4.200279 10 H 2.129403 2.771757 3.027268 3.100871 3.639145 6 7 8 9 10 6 H 0.000000 7 C 4.153524 0.000000 8 H 1.805373 3.025633 0.000000 9 H 5.211452 1.079511 3.983691 0.000000 10 H 3.986042 1.081938 2.776388 1.805372 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 0.714862 0.531821 0.171420 2 6 0 -0.716694 0.533106 -0.171738 3 6 0 -1.550486 -0.468747 0.110890 4 1 0 1.065314 1.440023 0.673302 5 1 0 -1.059792 1.442147 -0.671576 6 1 0 -2.602391 -0.451517 -0.132041 7 6 0 1.551046 -0.468089 -0.110754 8 1 0 -1.242761 -1.375002 0.614924 9 1 0 2.602257 -0.450601 0.134180 10 1 0 1.245004 -1.373593 -0.617697 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8092034 5.5069104 4.6143102 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 70.5594850340 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_butdiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000131 0.002856 0.000125 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464812090893E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0035 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 0.000957004 -0.000047326 -0.000320769 2 6 0.000363074 -0.000957929 0.001071566 3 6 0.000816872 0.000434155 0.000071895 4 1 -0.001016899 -0.000267930 -0.000185666 5 1 -0.000069539 0.000280269 -0.000266368 6 1 -0.000087140 0.000022746 -0.000128810 7 6 -0.001225465 0.000211947 -0.000469422 8 1 -0.000009259 0.000146438 -0.000280113 9 1 0.000140106 0.000052025 0.000138789 10 1 0.000131247 0.000125606 0.000368900 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225465 RMS 0.000499224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001089451 RMS 0.000405681 Search for a local minimum. Step number 17 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 15 16 17 DE= -1.86D-05 DEPred=-5.37D-05 R= 3.47D-01 Trust test= 3.47D-01 RLast= 3.83D-01 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 0 -1 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00090 0.01724 0.02129 0.03011 0.03025 Eigenvalues --- 0.03069 0.03973 0.10746 0.14456 0.15330 Eigenvalues --- 0.15844 0.16062 0.16211 0.17640 0.20448 Eigenvalues --- 0.32391 0.35158 0.36374 0.37197 0.37379 Eigenvalues --- 0.37624 0.42682 0.71061 0.72420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-9.58339949D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63994 0.36006 Iteration 1 RMS(Cart)= 0.04626134 RMS(Int)= 0.00084165 Iteration 2 RMS(Cart)= 0.00120913 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78189 -0.00109 0.00022 -0.00199 -0.00176 2.78012 R2 2.06969 -0.00075 0.00079 -0.00183 -0.00103 2.06866 R3 2.52025 -0.00081 0.00068 -0.00100 -0.00032 2.51993 R4 2.52036 -0.00099 0.00057 -0.00071 -0.00014 2.52022 R5 2.06483 0.00038 -0.00005 0.00069 0.00064 2.06547 R6 2.04039 0.00011 0.00001 0.00001 0.00002 2.04041 R7 2.04409 -0.00026 0.00009 -0.00053 -0.00044 2.04365 R8 2.03998 0.00016 -0.00004 -0.00013 -0.00017 2.03981 R9 2.04457 -0.00032 0.00030 -0.00110 -0.00081 2.04376 A1 2.00122 -0.00062 0.00131 -0.00259 -0.00129 1.99994 A2 2.16645 -0.00029 0.00288 -0.00378 -0.00091 2.16553 A3 2.11536 0.00092 -0.00417 0.00644 0.00227 2.11763 A4 2.16264 0.00008 0.00156 0.00083 0.00240 2.16503 A5 1.99623 -0.00003 0.00010 0.00027 0.00036 1.99659 A6 2.12419 -0.00005 -0.00165 -0.00104 -0.00270 2.12149 A7 2.15243 -0.00006 0.00003 -0.00072 -0.00069 2.15174 A8 2.15345 0.00002 0.00050 0.00057 0.00108 2.15452 A9 1.97726 0.00005 -0.00053 0.00018 -0.00036 1.97690 A10 2.15364 -0.00019 0.00018 -0.00100 -0.00082 2.15282 A11 2.15229 0.00017 0.00021 0.00036 0.00057 2.15285 A12 1.97721 0.00003 -0.00039 0.00067 0.00028 1.97749 D1 -2.28329 -0.00008 -0.06866 -0.01360 -0.08226 -2.36555 D2 0.84084 0.00007 -0.06795 -0.00971 -0.07766 0.76319 D3 0.87684 -0.00025 -0.06967 -0.01721 -0.08688 0.78996 D4 -2.28222 -0.00011 -0.06896 -0.01332 -0.08227 -2.36449 D5 3.12601 0.00015 0.00131 0.00219 0.00350 3.12952 D6 -0.00383 -0.00013 0.00064 -0.00134 -0.00069 -0.00452 D7 0.00411 -0.00003 0.00018 -0.00155 -0.00137 0.00274 D8 -3.12573 -0.00030 -0.00049 -0.00508 -0.00557 -3.13129 D9 3.12494 0.00016 0.00081 0.00355 0.00435 3.12929 D10 -0.00559 -0.00008 0.00033 -0.00005 0.00028 -0.00531 D11 0.00204 0.00000 0.00003 -0.00064 -0.00060 0.00144 D12 -3.12848 -0.00023 -0.00045 -0.00423 -0.00468 -3.13316 Item Value Threshold Converged? Maximum Force 0.001089 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.116123 0.001800 NO RMS Displacement 0.046148 0.001200 NO Predicted change in Energy=-2.175366D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.897996 4.013628 2.611577 2 6 0 1.470009 4.226665 2.329032 3 6 0 0.512835 3.342102 2.611810 4 1 0 3.408177 4.875060 3.054283 5 1 0 1.239660 5.191487 1.870003 6 1 0 -0.533345 3.515896 2.408971 7 6 0 3.551228 2.881630 2.346893 8 1 0 0.705082 2.382666 3.072310 9 1 0 4.602233 2.741801 2.549333 10 1 0 3.082227 2.014672 1.901822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471177 0.000000 3 C 2.477890 1.333641 0.000000 4 H 1.094686 2.168618 3.305866 0.000000 5 H 2.165031 1.093000 2.121033 2.491007 0.000000 6 H 3.473166 2.127207 1.079741 4.218927 2.498327 7 C 1.333488 2.478087 3.084485 2.120053 3.302456 8 H 2.771495 2.130237 1.081450 3.676830 3.101740 9 H 2.127403 3.473354 4.133696 2.496305 4.215371 10 H 2.129206 2.770319 2.977907 3.101004 3.672631 6 7 8 9 10 6 H 0.000000 7 C 4.133991 0.000000 8 H 1.804973 2.979219 0.000000 9 H 5.195487 1.079419 3.948452 0.000000 10 H 3.947561 1.081511 2.675123 1.805105 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 0.719080 0.542466 0.154758 2 6 0 -0.719170 0.542915 -0.154754 3 6 0 -1.538888 -0.476807 0.103755 4 1 0 1.086759 1.466341 0.612585 5 1 0 -1.082162 1.466675 -0.612526 6 1 0 -2.595306 -0.458994 -0.118736 7 6 0 1.538617 -0.477231 -0.103641 8 1 0 -1.214396 -1.400929 0.562275 9 1 0 2.594750 -0.460735 0.118747 10 1 0 1.212521 -1.400415 -0.563050 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5185768 5.5901290 4.6200789 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 70.6088901973 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_butdiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000174 -0.001513 0.000182 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464556427468E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0035 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 0.000370905 0.000188852 0.000086655 2 6 0.000253083 -0.000439716 0.000365293 3 6 0.000356246 0.000063065 -0.000043807 4 1 -0.000566773 -0.000210236 -0.000200296 5 1 -0.000090161 0.000277658 -0.000090323 6 1 -0.000151515 0.000058031 -0.000030725 7 6 -0.000571078 -0.000125171 -0.000162430 8 1 -0.000015547 0.000148019 -0.000036051 9 1 0.000274709 0.000017377 0.000048190 10 1 0.000140130 0.000022122 0.000063494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571078 RMS 0.000239755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000510587 RMS 0.000188848 Search for a local minimum. Step number 18 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 15 16 17 18 DE= -2.56D-05 DEPred=-2.18D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 2.0178D+00 4.9504D-01 Trust test= 1.18D+00 RLast= 1.65D-01 DXMaxT set to 1.20D+00 ITU= 1 0 1 1 1 0 -1 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00085 0.01737 0.02141 0.02990 0.03028 Eigenvalues --- 0.03090 0.04227 0.11406 0.14043 0.15140 Eigenvalues --- 0.15836 0.16035 0.16136 0.18189 0.20458 Eigenvalues --- 0.33457 0.34694 0.36436 0.37162 0.37348 Eigenvalues --- 0.37670 0.38830 0.68124 0.73492 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-2.38255336D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27532 -0.20793 -0.06739 Iteration 1 RMS(Cart)= 0.00769416 RMS(Int)= 0.00002745 Iteration 2 RMS(Cart)= 0.00003909 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78012 -0.00036 -0.00053 -0.00020 -0.00073 2.77939 R2 2.06866 -0.00051 -0.00043 -0.00101 -0.00144 2.06721 R3 2.51993 0.00001 -0.00022 0.00012 -0.00010 2.51983 R4 2.52022 -0.00034 -0.00015 -0.00017 -0.00032 2.51990 R5 2.06547 0.00030 0.00018 0.00100 0.00118 2.06665 R6 2.04041 0.00016 0.00000 0.00056 0.00056 2.04098 R7 2.04365 -0.00015 -0.00014 -0.00035 -0.00049 2.04315 R8 2.03981 0.00027 -0.00004 0.00108 0.00104 2.04085 R9 2.04376 -0.00010 -0.00028 -0.00032 -0.00060 2.04316 A1 1.99994 -0.00048 -0.00060 -0.00257 -0.00317 1.99676 A2 2.16553 0.00017 -0.00079 0.00180 0.00101 2.16654 A3 2.11763 0.00031 0.00140 0.00077 0.00218 2.11980 A4 2.16503 0.00014 0.00037 0.00123 0.00160 2.16663 A5 1.99659 -0.00005 0.00008 -0.00050 -0.00042 1.99617 A6 2.12149 -0.00009 -0.00043 -0.00076 -0.00120 2.12029 A7 2.15174 -0.00003 -0.00020 -0.00031 -0.00050 2.15124 A8 2.15452 0.00000 0.00020 0.00003 0.00024 2.15476 A9 1.97690 0.00003 0.00000 0.00026 0.00026 1.97716 A10 2.15282 -0.00014 -0.00026 -0.00109 -0.00135 2.15147 A11 2.15285 0.00019 0.00012 0.00156 0.00168 2.15453 A12 1.97749 -0.00004 0.00015 -0.00048 -0.00033 1.97716 D1 -2.36555 0.00000 -0.00980 -0.00343 -0.01323 -2.37878 D2 0.76319 -0.00001 -0.00866 -0.00583 -0.01449 0.74869 D3 0.78996 -0.00001 -0.01088 -0.00329 -0.01417 0.77579 D4 -2.36449 -0.00002 -0.00974 -0.00569 -0.01543 -2.37991 D5 3.12952 -0.00002 0.00072 -0.00086 -0.00014 3.12937 D6 -0.00452 -0.00001 -0.00031 0.00007 -0.00024 -0.00476 D7 0.00274 -0.00002 -0.00041 -0.00069 -0.00110 0.00164 D8 -3.13129 -0.00002 -0.00144 0.00025 -0.00120 -3.13249 D9 3.12929 -0.00002 0.00105 -0.00219 -0.00114 3.12815 D10 -0.00531 0.00002 0.00001 0.00036 0.00037 -0.00493 D11 0.00144 0.00000 -0.00017 0.00037 0.00020 0.00164 D12 -3.13316 0.00004 -0.00120 0.00292 0.00171 -3.13145 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.020024 0.001800 NO RMS Displacement 0.007695 0.001200 NO Predicted change in Energy=-2.944372D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.898827 4.014177 2.608844 2 6 0 1.470296 4.227351 2.331202 3 6 0 0.513560 3.340973 2.608941 4 1 0 3.408605 4.878637 3.044162 5 1 0 1.237821 5.196334 1.880599 6 1 0 -0.533200 3.517382 2.409798 7 6 0 3.550423 2.880130 2.349198 8 1 0 0.706068 2.378429 3.062174 9 1 0 4.602808 2.742467 2.548862 10 1 0 3.080896 2.009726 1.912255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470792 0.000000 3 C 2.478448 1.333473 0.000000 4 H 1.093922 2.165531 3.306828 0.000000 5 H 2.164897 1.093625 2.120708 2.483367 0.000000 6 H 3.473505 2.127024 1.080039 4.218205 2.497088 7 C 1.333437 2.478357 3.082593 2.120640 3.306435 8 H 2.772972 2.129995 1.081190 3.681721 3.101528 9 H 2.127062 3.473455 4.133252 2.496931 4.217959 10 H 2.129838 2.772618 2.974694 3.101492 3.681358 6 7 8 9 10 6 H 0.000000 7 C 4.133490 0.000000 8 H 1.805158 2.974961 0.000000 9 H 5.196000 1.079969 3.947227 0.000000 10 H 3.947438 1.081193 2.664219 1.805103 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 0.719560 0.543620 0.151781 2 6 0 -0.719519 0.543558 -0.151996 3 6 0 -1.537931 -0.478125 0.102005 4 1 0 1.086462 1.470648 0.601968 5 1 0 -1.085980 1.470888 -0.601197 6 1 0 -2.595517 -0.458230 -0.116169 7 6 0 1.537901 -0.478115 -0.102051 8 1 0 -1.211991 -1.405078 0.553106 9 1 0 2.595249 -0.458864 0.116984 10 1 0 1.211709 -1.404997 -0.553123 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5024676 5.5977223 4.6178770 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 70.6126003456 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_butdiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000038 -0.000105 -0.000127 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464523799442E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0035 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 0.000046524 0.000016117 0.000037543 2 6 0.000029939 -0.000026077 0.000090104 3 6 0.000053980 0.000027086 0.000040357 4 1 -0.000079188 -0.000038591 -0.000052652 5 1 -0.000026372 0.000044263 -0.000045937 6 1 -0.000033766 -0.000008355 -0.000028475 7 6 -0.000075823 -0.000035535 -0.000012005 8 1 -0.000008789 0.000015807 -0.000025545 9 1 0.000066365 -0.000001643 0.000004065 10 1 0.000027129 0.000006928 -0.000007455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090104 RMS 0.000040629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088351 RMS 0.000033897 Search for a local minimum. Step number 19 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 14 15 16 17 18 19 DE= -3.26D-06 DEPred=-2.94D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 2.0178D+00 8.8094D-02 Trust test= 1.11D+00 RLast= 2.94D-02 DXMaxT set to 1.20D+00 ITU= 1 1 0 1 1 1 0 -1 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00089 0.01780 0.02146 0.02993 0.03069 Eigenvalues --- 0.03106 0.04215 0.11050 0.13155 0.15079 Eigenvalues --- 0.15825 0.16018 0.16131 0.17622 0.20447 Eigenvalues --- 0.32448 0.34343 0.36453 0.37171 0.37346 Eigenvalues --- 0.37536 0.38665 0.68005 0.73917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-9.31891512D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10499 -0.09832 0.01352 -0.02019 Iteration 1 RMS(Cart)= 0.00133824 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77939 -0.00001 -0.00010 0.00007 -0.00004 2.77936 R2 2.06721 -0.00009 -0.00020 -0.00011 -0.00031 2.06690 R3 2.51983 0.00004 -0.00005 0.00003 -0.00002 2.51981 R4 2.51990 -0.00003 -0.00007 -0.00002 -0.00009 2.51981 R5 2.06665 0.00006 0.00013 0.00015 0.00028 2.06694 R6 2.04098 0.00004 0.00006 0.00009 0.00015 2.04113 R7 2.04315 -0.00003 -0.00006 -0.00005 -0.00011 2.04305 R8 2.04085 0.00007 0.00011 0.00018 0.00029 2.04113 R9 2.04316 -0.00001 -0.00009 -0.00003 -0.00012 2.04304 A1 1.99676 -0.00008 -0.00041 -0.00027 -0.00069 1.99608 A2 2.16654 0.00006 -0.00006 0.00037 0.00030 2.16685 A3 2.11980 0.00002 0.00048 -0.00010 0.00037 2.12018 A4 2.16663 0.00002 0.00010 0.00010 0.00020 2.16683 A5 1.99617 0.00000 -0.00005 0.00002 -0.00002 1.99615 A6 2.12029 -0.00003 -0.00005 -0.00011 -0.00016 2.12013 A7 2.15124 0.00000 -0.00006 0.00003 -0.00003 2.15121 A8 2.15476 0.00001 0.00000 0.00003 0.00003 2.15479 A9 1.97716 -0.00001 0.00005 -0.00005 0.00000 1.97716 A10 2.15147 -0.00002 -0.00016 -0.00008 -0.00024 2.15123 A11 2.15453 0.00003 0.00017 0.00016 0.00033 2.15486 A12 1.97716 -0.00001 -0.00001 -0.00008 -0.00009 1.97707 D1 -2.37878 -0.00002 0.00191 -0.00078 0.00113 -2.37765 D2 0.74869 0.00001 0.00177 0.00064 0.00241 0.75111 D3 0.77579 0.00000 0.00184 0.00010 0.00194 0.77773 D4 -2.37991 0.00002 0.00170 0.00152 0.00322 -2.37670 D5 3.12937 -0.00002 -0.00006 -0.00071 -0.00077 3.12860 D6 -0.00476 0.00000 -0.00007 -0.00008 -0.00014 -0.00490 D7 0.00164 0.00000 -0.00013 0.00023 0.00009 0.00173 D8 -3.13249 0.00002 -0.00014 0.00086 0.00072 -3.13177 D9 3.12815 0.00003 -0.00014 0.00155 0.00142 3.12957 D10 -0.00493 0.00000 0.00002 0.00011 0.00014 -0.00480 D11 0.00164 0.00001 0.00002 0.00003 0.00005 0.00168 D12 -3.13145 -0.00002 0.00017 -0.00141 -0.00123 -3.13268 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002893 0.001800 NO RMS Displacement 0.001338 0.001200 NO Predicted change in Energy=-1.772012D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.898731 4.013632 2.609494 2 6 0 1.470309 4.227094 2.331612 3 6 0 0.513112 3.341408 2.609750 4 1 0 3.407784 4.878097 3.045234 5 1 0 1.238330 5.195494 1.879138 6 1 0 -0.533460 3.517755 2.409144 7 6 0 3.550796 2.880102 2.348834 8 1 0 0.705000 2.379143 3.063705 9 1 0 4.603448 2.742995 2.548302 10 1 0 3.082053 2.009889 1.910821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470773 0.000000 3 C 2.478521 1.333427 0.000000 4 H 1.093756 2.164918 3.306083 0.000000 5 H 2.164983 1.093776 2.120700 2.483355 0.000000 6 H 3.473611 2.127032 1.080117 4.217647 2.496989 7 C 1.333426 2.478530 3.083570 2.120710 3.305927 8 H 2.773142 2.129925 1.081133 3.681053 3.101527 9 H 2.127046 3.473624 4.134335 2.497041 4.217411 10 H 2.129962 2.773226 2.976727 3.101550 3.680815 6 7 8 9 10 6 H 0.000000 7 C 4.134173 0.000000 8 H 1.805179 2.976668 0.000000 9 H 5.196869 1.080122 3.949168 0.000000 10 H 3.948914 1.081132 2.667559 1.805124 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 0.719469 0.543222 0.152270 2 6 0 -0.719465 0.543285 -0.152103 3 6 0 -1.538415 -0.477819 0.102250 4 1 0 1.085451 1.470245 0.602811 5 1 0 -1.085286 1.470025 -0.603405 6 1 0 -2.595727 -0.458074 -0.117651 7 6 0 1.538370 -0.477891 -0.102199 8 1 0 -1.213172 -1.404494 0.554288 9 1 0 2.595846 -0.457920 0.116909 10 1 0 1.213139 -1.404558 -0.554261 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5141256 5.5946654 4.6171546 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 70.6106305035 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_butdiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 0.000056 -0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464522747889E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 1.0035 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 -0.000000551 0.000018866 -0.000001056 2 6 -0.000001740 -0.000019823 -0.000040928 3 6 0.000003784 -0.000010617 -0.000032212 4 1 0.000010448 -0.000001146 0.000013417 5 1 -0.000002418 0.000006980 0.000022009 6 1 -0.000004097 0.000002080 0.000019341 7 6 0.000007733 0.000004995 -0.000012846 8 1 -0.000006787 0.000005373 0.000017877 9 1 -0.000002185 -0.000003807 0.000007450 10 1 -0.000004186 -0.000002901 0.000006948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040928 RMS 0.000013676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027148 RMS 0.000009619 Search for a local minimum. Step number 20 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 14 15 16 17 18 19 20 DE= -1.05D-07 DEPred=-1.77D-07 R= 5.93D-01 Trust test= 5.93D-01 RLast= 5.21D-03 DXMaxT set to 1.20D+00 ITU= 0 1 1 0 1 1 1 0 -1 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00088 0.02054 0.02147 0.02999 0.03066 Eigenvalues --- 0.03912 0.04291 0.10442 0.13032 0.15018 Eigenvalues --- 0.15819 0.15991 0.16135 0.17598 0.20465 Eigenvalues --- 0.31674 0.34285 0.36415 0.37163 0.37313 Eigenvalues --- 0.37429 0.38557 0.67712 0.73441 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.20956414D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.64013 0.42139 -0.08063 0.02043 -0.00133 Iteration 1 RMS(Cart)= 0.00027171 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77936 0.00001 0.00000 0.00002 0.00002 2.77938 R2 2.06690 0.00001 0.00004 -0.00002 0.00002 2.06692 R3 2.51981 0.00000 0.00001 0.00000 0.00000 2.51981 R4 2.51981 0.00001 0.00001 -0.00001 0.00001 2.51982 R5 2.06694 0.00000 -0.00004 0.00002 -0.00002 2.06692 R6 2.04113 0.00000 -0.00002 0.00001 0.00000 2.04112 R7 2.04305 0.00000 0.00002 -0.00001 0.00001 2.04305 R8 2.04113 0.00000 -0.00004 0.00003 -0.00001 2.04112 R9 2.04304 0.00000 0.00002 -0.00001 0.00001 2.04305 A1 1.99608 0.00001 0.00007 0.00001 0.00008 1.99615 A2 2.16685 -0.00001 -0.00004 0.00001 -0.00003 2.16681 A3 2.12018 -0.00001 -0.00003 -0.00001 -0.00004 2.12014 A4 2.16683 0.00000 -0.00002 0.00000 -0.00003 2.16680 A5 1.99615 0.00000 -0.00002 0.00003 0.00000 1.99615 A6 2.12013 0.00000 0.00004 -0.00003 0.00001 2.12015 A7 2.15121 0.00000 -0.00001 0.00003 0.00003 2.15123 A8 2.15479 0.00000 -0.00002 0.00003 0.00001 2.15480 A9 1.97716 -0.00001 0.00002 -0.00006 -0.00004 1.97713 A10 2.15123 0.00000 0.00002 0.00001 0.00003 2.15126 A11 2.15486 0.00000 -0.00003 -0.00001 -0.00004 2.15483 A12 1.97707 0.00000 0.00001 0.00000 0.00001 1.97708 D1 -2.37765 0.00001 0.00060 0.00016 0.00076 -2.37689 D2 0.75111 -0.00001 -0.00003 0.00013 0.00011 0.75121 D3 0.77773 0.00001 0.00035 0.00010 0.00045 0.77818 D4 -2.37670 -0.00001 -0.00028 0.00008 -0.00020 -2.37690 D5 3.12860 0.00001 0.00020 0.00013 0.00033 3.12893 D6 -0.00490 0.00000 0.00005 -0.00002 0.00003 -0.00487 D7 0.00173 0.00000 -0.00008 0.00007 -0.00001 0.00173 D8 -3.13177 -0.00001 -0.00023 -0.00008 -0.00030 -3.13207 D9 3.12957 -0.00003 -0.00067 0.00003 -0.00064 3.12893 D10 -0.00480 0.00001 -0.00003 -0.00003 -0.00006 -0.00486 D11 0.00168 -0.00001 0.00001 0.00005 0.00006 0.00174 D12 -3.13268 0.00003 0.00064 0.00000 0.00064 -3.13204 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000644 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-3.218998D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4708 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0938 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3334 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3334 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0938 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0801 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0811 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.3667 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.1511 -DE/DX = 0.0 ! ! A3 A(4,1,7) 121.4773 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.1503 -DE/DX = 0.0 ! ! A5 A(1,2,5) 114.3709 -DE/DX = 0.0 ! ! A6 A(3,2,5) 121.4747 -DE/DX = 0.0 ! ! A7 A(2,3,6) 123.2551 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.4605 -DE/DX = 0.0 ! ! A9 A(6,3,8) 113.2832 -DE/DX = 0.0 ! ! A10 A(1,7,9) 123.2563 -DE/DX = 0.0 ! ! A11 A(1,7,10) 123.4646 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.2776 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -136.2293 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) 43.0352 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 44.5606 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) -136.1748 -DE/DX = 0.0 ! ! D5 D(2,1,7,9) 179.2557 -DE/DX = 0.0 ! ! D6 D(2,1,7,10) -0.2807 -DE/DX = 0.0 ! ! D7 D(4,1,7,9) 0.0994 -DE/DX = 0.0 ! ! D8 D(4,1,7,10) -179.437 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 179.311 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -0.2749 -DE/DX = 0.0 ! ! D11 D(5,2,3,6) 0.0965 -DE/DX = 0.0 ! ! D12 D(5,2,3,8) -179.4894 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.898731 4.013632 2.609494 2 6 0 1.470309 4.227094 2.331612 3 6 0 0.513112 3.341408 2.609750 4 1 0 3.407784 4.878097 3.045234 5 1 0 1.238330 5.195494 1.879138 6 1 0 -0.533460 3.517755 2.409144 7 6 0 3.550796 2.880102 2.348834 8 1 0 0.705000 2.379143 3.063705 9 1 0 4.603448 2.742995 2.548302 10 1 0 3.082053 2.009889 1.910821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470773 0.000000 3 C 2.478521 1.333427 0.000000 4 H 1.093756 2.164918 3.306083 0.000000 5 H 2.164983 1.093776 2.120700 2.483355 0.000000 6 H 3.473611 2.127032 1.080117 4.217647 2.496989 7 C 1.333426 2.478530 3.083570 2.120710 3.305927 8 H 2.773142 2.129925 1.081133 3.681053 3.101527 9 H 2.127046 3.473624 4.134335 2.497041 4.217411 10 H 2.129962 2.773226 2.976727 3.101550 3.680815 6 7 8 9 10 6 H 0.000000 7 C 4.134173 0.000000 8 H 1.805179 2.976668 0.000000 9 H 5.196869 1.080122 3.949168 0.000000 10 H 3.948914 1.081132 2.667559 1.805124 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 0.719469 0.543222 0.152270 2 6 0 -0.719465 0.543285 -0.152103 3 6 0 -1.538415 -0.477819 0.102250 4 1 0 1.085451 1.470245 0.602811 5 1 0 -1.085286 1.470025 -0.603405 6 1 0 -2.595727 -0.458074 -0.117651 7 6 0 1.538370 -0.477891 -0.102199 8 1 0 -1.213172 -1.404494 0.554288 9 1 0 2.595846 -0.457920 0.116909 10 1 0 1.213139 -1.404558 -0.554261 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5141256 5.5946654 4.6171546 ********************************************************************** 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 -- -1.03431 -0.94201 -0.80283 -0.68311 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01943 0.06360 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112710 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112740 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.331114 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858778 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858770 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851163 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 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 C 4.331122 0.000000 0.000000 0.000000 8 H 0.000000 0.846220 0.000000 0.000000 9 H 0.000000 0.000000 0.851161 0.000000 10 H 0.000000 0.000000 0.000000 0.846223 Mulliken charges: 1 1 C -0.112710 2 C -0.112740 3 C -0.331114 4 H 0.141222 5 H 0.141230 6 H 0.148837 7 C -0.331122 8 H 0.153780 9 H 0.148839 10 H 0.153777 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028511 2 C 0.028490 3 C -0.028497 7 C -0.028505 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.1426 Z= -0.0013 Tot= 0.1426 N-N= 7.061063050351D+01 E-N=-1.143416578679D+02 KE=-1.311232100109D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C4H6|XS3015|19-Jan-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,2.8987314768,4.0136324155,2.6094940591|C,1.4703090421 ,4.2270938195,2.33161237|C,0.5131116864,3.3414076075,2.6097500955|H,3. 4077841602,4.8780965052,3.0452340892|H,1.2383295836,5.195493571,1.8791 382771|H,-0.5334600761,3.517754633,2.4091438256|C,3.550795818,2.880101 5119,2.3488340552|H,0.7050003647,2.3791432097,3.0637049973|H,4.6034484 037,2.7429947586,2.5483022107|H,3.0820527306,2.009888598,1.9108210303| |Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|RMSD=4.465e-009|RMSF= 1.368e-005|Dipole=0.0084809,0.0554545,-0.0009803|PG=C01 [X(C4H6)]||@ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 19 17:27:20 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_butdiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.8987314768,4.0136324155,2.6094940591 C,0,1.4703090421,4.2270938195,2.33161237 C,0,0.5131116864,3.3414076075,2.6097500955 H,0,3.4077841602,4.8780965052,3.0452340892 H,0,1.2383295836,5.195493571,1.8791382771 H,0,-0.5334600761,3.517754633,2.4091438256 C,0,3.550795818,2.8801015119,2.3488340552 H,0,0.7050003647,2.3791432097,3.0637049973 H,0,4.6034484037,2.7429947586,2.5483022107 H,0,3.0820527306,2.009888598,1.9108210303 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4708 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0938 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3334 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0938 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0811 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.3667 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 124.1511 calculate D2E/DX2 analytically ! ! A3 A(4,1,7) 121.4773 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.1503 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 114.3709 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 121.4747 calculate D2E/DX2 analytically ! ! A7 A(2,3,6) 123.2551 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 123.4605 calculate D2E/DX2 analytically ! ! A9 A(6,3,8) 113.2832 calculate D2E/DX2 analytically ! ! A10 A(1,7,9) 123.2563 calculate D2E/DX2 analytically ! ! A11 A(1,7,10) 123.4646 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 113.2776 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -136.2293 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,5) 43.0352 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 44.5606 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) -136.1748 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,9) 179.2557 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,10) -0.2807 calculate D2E/DX2 analytically ! ! D7 D(4,1,7,9) 0.0994 calculate D2E/DX2 analytically ! ! D8 D(4,1,7,10) -179.437 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 179.311 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -0.2749 calculate D2E/DX2 analytically ! ! D11 D(5,2,3,6) 0.0965 calculate D2E/DX2 analytically ! ! D12 D(5,2,3,8) -179.4894 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 2.898731 4.013632 2.609494 2 6 0 1.470309 4.227094 2.331612 3 6 0 0.513112 3.341408 2.609750 4 1 0 3.407784 4.878097 3.045234 5 1 0 1.238330 5.195494 1.879138 6 1 0 -0.533460 3.517755 2.409144 7 6 0 3.550796 2.880102 2.348834 8 1 0 0.705000 2.379143 3.063705 9 1 0 4.603448 2.742995 2.548302 10 1 0 3.082053 2.009889 1.910821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470773 0.000000 3 C 2.478521 1.333427 0.000000 4 H 1.093756 2.164918 3.306083 0.000000 5 H 2.164983 1.093776 2.120700 2.483355 0.000000 6 H 3.473611 2.127032 1.080117 4.217647 2.496989 7 C 1.333426 2.478530 3.083570 2.120710 3.305927 8 H 2.773142 2.129925 1.081133 3.681053 3.101527 9 H 2.127046 3.473624 4.134335 2.497041 4.217411 10 H 2.129962 2.773226 2.976727 3.101550 3.680815 6 7 8 9 10 6 H 0.000000 7 C 4.134173 0.000000 8 H 1.805179 2.976668 0.000000 9 H 5.196869 1.080122 3.949168 0.000000 10 H 3.948914 1.081132 2.667559 1.805124 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 0.719469 0.543222 0.152270 2 6 0 -0.719465 0.543285 -0.152103 3 6 0 -1.538415 -0.477819 0.102250 4 1 0 1.085451 1.470245 0.602811 5 1 0 -1.085286 1.470025 -0.603405 6 1 0 -2.595727 -0.458074 -0.117651 7 6 0 1.538370 -0.477891 -0.102199 8 1 0 -1.213172 -1.404494 0.554288 9 1 0 2.595846 -0.457920 0.116909 10 1 0 1.213139 -1.404558 -0.554261 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5141256 5.5946654 4.6171546 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 70.6106305035 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_butdiene.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=887893. 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) = 0.464522747884E-01 A.U. after 2 cycles NFock= 1 Conv=0.84D-09 -V/T= 1.0035 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=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 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 -- -1.03431 -0.94201 -0.80283 -0.68311 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01943 0.06360 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112710 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112740 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.331114 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858778 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858770 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851163 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 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 C 4.331122 0.000000 0.000000 0.000000 8 H 0.000000 0.846220 0.000000 0.000000 9 H 0.000000 0.000000 0.851161 0.000000 10 H 0.000000 0.000000 0.000000 0.846223 Mulliken charges: 1 1 C -0.112710 2 C -0.112740 3 C -0.331114 4 H 0.141222 5 H 0.141230 6 H 0.148837 7 C -0.331122 8 H 0.153780 9 H 0.148839 10 H 0.153777 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028511 2 C 0.028490 3 C -0.028497 7 C -0.028505 APT charges: 1 1 C -0.085373 2 C -0.085391 3 C -0.427428 4 H 0.149128 5 H 0.149125 6 H 0.195528 7 C -0.427438 8 H 0.168152 9 H 0.195536 10 H 0.168143 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063755 2 C 0.063734 3 C -0.063748 7 C -0.063759 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.1426 Z= -0.0013 Tot= 0.1426 N-N= 7.061063050351D+01 E-N=-1.143416578704D+02 KE=-1.311232100073D+01 Exact polarizability: 50.205 0.001 36.606 -3.202 -0.001 11.224 Approx polarizability: 30.369 0.000 29.171 -1.594 0.000 7.186 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.6257 -2.3221 -0.1993 0.2096 0.3090 2.5305 Low frequencies --- 77.8246 281.9497 431.3452 Diagonal vibrational polarizability: 1.8277701 2.9968463 5.6203215 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 -- 77.8245 281.9496 431.3452 Red. masses -- 1.6801 2.2354 1.3832 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1992 0.7315 7.4245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.11 -0.02 0.08 0.08 0.05 0.07 0.07 2 6 0.02 -0.06 -0.11 0.02 0.08 -0.08 0.05 -0.07 0.07 3 6 -0.07 0.06 0.08 0.20 -0.05 0.02 -0.04 -0.02 -0.04 4 1 -0.15 -0.17 0.44 0.03 -0.04 0.24 0.12 0.16 -0.20 5 1 0.15 -0.17 -0.44 -0.03 -0.04 -0.24 0.12 -0.16 -0.20 6 1 -0.04 0.05 -0.07 0.22 -0.35 -0.07 0.04 -0.02 -0.49 7 6 0.07 0.06 -0.08 -0.20 -0.05 -0.02 -0.04 0.02 -0.04 8 1 -0.17 0.18 0.39 0.38 0.11 0.22 -0.27 0.07 0.29 9 1 0.04 0.05 0.07 -0.22 -0.35 0.07 0.04 0.02 -0.49 10 1 0.17 0.18 -0.39 -0.38 0.11 -0.22 -0.27 -0.07 0.29 4 5 6 A A A Frequencies -- 601.6779 675.2156 915.4072 Red. masses -- 1.7110 1.3261 1.5077 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8406 0.5700 5.0008 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 -0.02 0.03 0.02 -0.11 -0.08 -0.01 -0.02 2 6 0.09 -0.14 -0.02 -0.03 0.02 0.11 0.08 -0.01 0.02 3 6 -0.05 -0.03 0.02 -0.02 -0.02 0.00 0.12 -0.01 0.03 4 1 -0.02 0.12 0.07 0.08 -0.01 -0.08 0.02 -0.06 0.02 5 1 -0.02 -0.12 0.07 -0.08 -0.01 0.08 -0.02 -0.06 -0.03 6 1 -0.11 0.38 0.29 0.08 -0.17 -0.52 0.14 0.52 -0.16 7 6 -0.05 0.03 0.02 0.02 -0.02 0.00 -0.12 -0.01 -0.03 8 1 -0.27 -0.24 -0.28 -0.15 0.12 0.36 -0.36 -0.16 -0.03 9 1 -0.11 -0.38 0.29 -0.08 -0.17 0.52 -0.14 0.52 0.16 10 1 -0.27 0.24 -0.28 0.15 0.12 -0.36 0.36 -0.16 0.02 7 8 9 A A A Frequencies -- 935.3299 972.9732 1038.6954 Red. masses -- 1.1660 1.3855 1.5462 Frc consts -- 0.6010 0.7728 0.9829 IR Inten -- 28.9883 4.7909 38.7466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.07 0.05 0.05 -0.11 0.07 0.08 0.00 2 6 -0.01 0.02 0.07 -0.05 0.05 0.11 0.07 -0.08 0.00 3 6 -0.01 0.00 -0.03 -0.01 -0.02 -0.02 -0.10 0.03 -0.04 4 1 0.20 0.19 -0.54 -0.05 -0.26 0.60 0.19 -0.08 0.20 5 1 0.20 -0.19 -0.54 0.05 -0.26 -0.60 0.19 0.08 0.20 6 1 -0.06 -0.03 0.23 -0.03 0.02 0.08 -0.12 -0.42 0.20 7 6 -0.01 0.00 -0.03 0.01 -0.02 0.02 -0.10 -0.03 -0.04 8 1 0.15 -0.05 -0.22 0.00 -0.10 -0.20 0.34 0.20 0.09 9 1 -0.06 0.03 0.23 0.03 0.02 -0.08 -0.12 0.42 0.20 10 1 0.15 0.05 -0.22 0.00 -0.10 0.20 0.34 -0.20 0.09 10 11 12 A A A Frequencies -- 1045.1587 1046.8575 1136.8783 Red. masses -- 1.3422 1.3380 1.6113 Frc consts -- 0.8638 0.8639 1.2270 IR Inten -- 18.0741 134.8348 0.0670 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 0.01 0.02 -0.03 0.11 0.06 0.09 2 6 0.00 -0.01 -0.03 0.01 -0.02 -0.03 -0.11 0.06 -0.09 3 6 -0.02 0.04 0.11 -0.03 0.05 0.10 -0.02 -0.05 0.02 4 1 -0.02 0.00 0.02 0.02 0.02 -0.04 0.61 -0.11 0.00 5 1 0.02 0.00 -0.02 0.02 -0.02 -0.04 -0.61 -0.11 0.00 6 1 0.09 -0.18 -0.43 0.08 -0.21 -0.42 -0.04 0.04 0.01 7 6 0.02 0.04 -0.11 -0.03 -0.05 0.10 0.02 -0.05 -0.02 8 1 0.09 -0.19 -0.46 0.13 -0.17 -0.46 -0.27 -0.12 0.00 9 1 -0.09 -0.18 0.43 0.08 0.21 -0.42 0.04 0.04 -0.01 10 1 -0.09 -0.19 0.46 0.13 0.18 -0.46 0.27 -0.12 0.00 13 14 15 A A A Frequencies -- 1259.3652 1285.9692 1328.6440 Red. masses -- 1.1426 1.3860 1.0874 Frc consts -- 1.0677 1.3504 1.1310 IR Inten -- 0.3138 0.2114 10.9187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 -0.09 -0.05 -0.03 0.03 -0.03 0.00 2 6 -0.04 0.01 -0.03 0.09 -0.05 0.03 0.03 0.03 0.00 3 6 0.01 -0.05 0.03 -0.02 0.06 -0.02 0.02 0.03 -0.01 4 1 0.60 -0.28 0.03 0.50 -0.29 0.01 -0.14 0.04 -0.02 5 1 0.60 0.28 0.03 -0.50 -0.29 -0.01 -0.14 -0.04 -0.02 6 1 0.00 -0.05 0.02 0.01 0.08 -0.03 -0.03 -0.46 0.18 7 6 0.01 0.05 0.03 0.02 0.06 0.02 0.02 -0.03 -0.01 8 1 -0.19 -0.12 0.01 0.33 0.16 -0.02 -0.46 -0.15 -0.04 9 1 0.00 0.05 0.02 -0.01 0.08 0.03 -0.03 0.46 0.18 10 1 -0.19 0.12 0.01 -0.33 0.16 0.02 -0.46 0.15 -0.04 16 17 18 A A A Frequencies -- 1350.5261 1778.4333 1789.4774 Red. masses -- 1.2726 8.4041 9.0933 Frc consts -- 1.3675 15.6609 17.1564 IR Inten -- 24.4838 2.3329 0.9380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.02 0.27 -0.33 -0.07 0.37 -0.28 -0.05 2 6 0.08 0.00 0.02 0.27 0.33 -0.07 -0.38 -0.28 0.05 3 6 0.03 0.06 -0.02 -0.24 -0.30 0.07 0.24 0.29 -0.07 4 1 0.09 -0.06 0.00 -0.23 -0.06 -0.10 0.01 -0.20 -0.09 5 1 -0.09 -0.06 0.00 -0.23 0.06 -0.10 -0.01 -0.20 0.09 6 1 -0.02 -0.49 0.20 -0.20 0.03 -0.08 0.19 0.01 0.02 7 6 -0.03 0.06 0.02 -0.24 0.30 0.07 -0.24 0.29 0.07 8 1 -0.42 -0.12 -0.04 0.11 -0.16 0.10 -0.11 0.18 -0.08 9 1 0.02 -0.49 -0.20 -0.20 -0.03 -0.08 -0.19 0.01 -0.02 10 1 0.42 -0.12 0.04 0.11 0.16 0.10 0.11 0.18 0.08 19 20 21 A A A Frequencies -- 2721.5773 2723.6160 2746.5668 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7145 4.7346 4.8129 IR Inten -- 34.3704 0.0504 73.6401 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.00 -0.02 -0.01 -0.02 -0.04 -0.02 2 6 0.01 -0.02 0.01 0.00 -0.02 0.01 -0.02 0.04 -0.02 3 6 -0.04 0.03 -0.02 -0.04 0.03 -0.02 -0.03 0.02 -0.01 4 1 -0.13 -0.33 -0.16 0.12 0.29 0.14 0.19 0.50 0.24 5 1 -0.13 0.33 -0.16 -0.12 0.29 -0.14 0.19 -0.50 0.24 6 1 0.39 0.02 0.07 0.42 0.02 0.08 0.30 0.01 0.05 7 6 -0.04 -0.03 -0.02 0.04 0.03 0.02 -0.03 -0.02 -0.01 8 1 0.11 -0.38 0.18 0.11 -0.39 0.18 0.05 -0.21 0.10 9 1 0.39 -0.02 0.07 -0.42 0.02 -0.08 0.29 -0.01 0.05 10 1 0.11 0.38 0.18 -0.11 -0.39 -0.18 0.05 0.21 0.10 22 23 24 A A A Frequencies -- 2752.6359 2784.5612 2790.5976 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8453 4.8196 4.8380 IR Inten -- 128.3371 140.8924 74.7624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.02 0.01 -0.03 -0.04 0.01 0.03 0.04 -0.01 4 1 0.20 0.53 0.26 -0.01 -0.04 -0.02 0.00 -0.02 -0.01 5 1 -0.20 0.52 -0.25 -0.01 0.04 -0.02 0.00 -0.02 0.01 6 1 -0.24 -0.01 -0.04 0.49 -0.01 0.10 -0.49 0.01 -0.10 7 6 -0.03 -0.02 -0.01 -0.03 0.04 0.01 -0.03 0.04 0.01 8 1 -0.05 0.20 -0.09 -0.15 0.42 -0.21 0.15 -0.43 0.21 9 1 0.24 -0.01 0.05 0.49 0.01 0.10 0.49 0.01 0.10 10 1 0.05 0.20 0.09 -0.15 -0.42 -0.21 -0.15 -0.43 -0.21 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.88634 322.58251 390.87736 X 0.99998 0.00001 0.00662 Y -0.00001 1.00000 -0.00002 Z -0.00662 0.00002 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03251 0.26850 0.22159 Rotational constants (GHZ): 21.51413 5.59467 4.61715 Zero-point vibrational energy 206184.1 (Joules/Mol) 49.27917 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.97 405.66 620.61 865.68 971.48 (Kelvin) 1317.07 1345.73 1399.89 1494.45 1503.75 1506.19 1635.71 1811.94 1850.22 1911.62 1943.10 2558.77 2574.66 3915.74 3918.67 3951.69 3960.42 4006.36 4015.04 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084393 Thermal correction to Gibbs Free Energy= 0.051312 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129901 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097765 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.623 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.865 Vibration 1 0.599 1.964 3.945 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.250020D-23 -23.602025 -54.345672 Total V=0 0.330991D+13 12.519816 28.827942 Vib (Bot) 0.434840D-35 -35.361670 -81.423254 Vib (Bot) 1 0.264714D+01 0.422776 0.973479 Vib (Bot) 2 0.681198D+00 -0.166727 -0.383902 Vib (Bot) 3 0.403518D+00 -0.394137 -0.907533 Vib (Bot) 4 0.247744D+00 -0.605997 -1.395360 Vib (V=0) 0.575667D+01 0.760171 1.750360 Vib (V=0) 1 0.319394D+01 0.504327 1.161256 Vib (V=0) 2 0.134500D+01 0.128723 0.296397 Vib (V=0) 3 0.114252D+01 0.057862 0.133233 Vib (V=0) 4 0.105801D+01 0.024490 0.056391 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368157D+05 4.566033 10.513679 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000551 0.000018866 -0.000001056 2 6 -0.000001740 -0.000019824 -0.000040928 3 6 0.000003784 -0.000010617 -0.000032211 4 1 0.000010448 -0.000001146 0.000013417 5 1 -0.000002418 0.000006980 0.000022009 6 1 -0.000004097 0.000002080 0.000019341 7 6 0.000007733 0.000004995 -0.000012846 8 1 -0.000006787 0.000005373 0.000017877 9 1 -0.000002185 -0.000003807 0.000007449 10 1 -0.000004186 -0.000002901 0.000006948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040928 RMS 0.000013676 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027148 RMS 0.000009618 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 --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04660 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10541 0.10952 0.11245 0.13355 0.14016 Eigenvalues --- 0.26894 0.26927 0.27510 0.27647 0.28096 Eigenvalues --- 0.28164 0.42690 0.77719 0.78882 Angle between quadratic step and forces= 28.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021735 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77936 0.00001 0.00000 0.00002 0.00002 2.77938 R2 2.06690 0.00001 0.00000 0.00002 0.00002 2.06692 R3 2.51981 0.00000 0.00000 0.00001 0.00001 2.51982 R4 2.51981 0.00001 0.00000 0.00000 0.00000 2.51982 R5 2.06694 0.00000 0.00000 -0.00001 -0.00001 2.06692 R6 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R7 2.04305 0.00000 0.00000 0.00001 0.00001 2.04305 R8 2.04113 0.00000 0.00000 -0.00001 -0.00001 2.04113 R9 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 A1 1.99608 0.00001 0.00000 0.00010 0.00010 1.99617 A2 2.16685 -0.00001 0.00000 -0.00005 -0.00005 2.16680 A3 2.12018 -0.00001 0.00000 -0.00004 -0.00004 2.12013 A4 2.16683 0.00000 0.00000 -0.00003 -0.00003 2.16680 A5 1.99615 0.00000 0.00000 0.00003 0.00003 1.99617 A6 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A7 2.15121 0.00000 0.00000 0.00005 0.00005 2.15126 A8 2.15479 0.00000 0.00000 0.00003 0.00003 2.15483 A9 1.97716 -0.00001 0.00000 -0.00009 -0.00009 1.97708 A10 2.15123 0.00000 0.00000 0.00003 0.00003 2.15126 A11 2.15486 0.00000 0.00000 -0.00004 -0.00004 2.15483 A12 1.97707 0.00000 0.00000 0.00001 0.00001 1.97708 D1 -2.37765 0.00001 0.00000 0.00055 0.00055 -2.37710 D2 0.75111 -0.00001 0.00000 -0.00009 -0.00009 0.75101 D3 0.77773 0.00001 0.00000 0.00025 0.00025 0.77798 D4 -2.37670 -0.00001 0.00000 -0.00040 -0.00040 -2.37710 D5 3.12860 0.00001 0.00000 0.00033 0.00033 3.12893 D6 -0.00490 0.00000 0.00000 0.00006 0.00006 -0.00484 D7 0.00173 0.00000 0.00000 0.00000 0.00000 0.00174 D8 -3.13177 -0.00001 0.00000 -0.00027 -0.00027 -3.13203 D9 3.12957 -0.00003 0.00000 -0.00064 -0.00064 3.12893 D10 -0.00480 0.00001 0.00000 -0.00004 -0.00004 -0.00484 D11 0.00168 -0.00001 0.00000 0.00005 0.00005 0.00174 D12 -3.13268 0.00003 0.00000 0.00065 0.00065 -3.13203 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000596 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-3.062351D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4708 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0938 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3334 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3334 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0938 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0801 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0811 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.3667 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.1511 -DE/DX = 0.0 ! ! A3 A(4,1,7) 121.4773 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.1503 -DE/DX = 0.0 ! ! A5 A(1,2,5) 114.3709 -DE/DX = 0.0 ! ! A6 A(3,2,5) 121.4747 -DE/DX = 0.0 ! ! A7 A(2,3,6) 123.2551 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.4605 -DE/DX = 0.0 ! ! A9 A(6,3,8) 113.2832 -DE/DX = 0.0 ! ! A10 A(1,7,9) 123.2563 -DE/DX = 0.0 ! ! A11 A(1,7,10) 123.4646 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.2776 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -136.2293 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) 43.0352 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 44.5606 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) -136.1748 -DE/DX = 0.0 ! ! D5 D(2,1,7,9) 179.2557 -DE/DX = 0.0 ! ! D6 D(2,1,7,10) -0.2807 -DE/DX = 0.0 ! ! D7 D(4,1,7,9) 0.0994 -DE/DX = 0.0 ! ! D8 D(4,1,7,10) -179.437 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 179.311 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -0.2749 -DE/DX = 0.0 ! ! D11 D(5,2,3,6) 0.0965 -DE/DX = 0.0 ! ! 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THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 19 17:27:25 2018.