Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7276. 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 27-Jan-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\butadiene.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt 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 -3.25768 -0.65445 -0.00417 H -2.64312 -1.53034 0.00093 H -4.32333 -0.75083 -0.00559 C -0.36467 -0.5161 0.04244 H 0.70061 -0.41781 0.0626 H -0.81049 -1.48879 0.04502 C -2.69098 0.57657 -0.00883 C -1.15118 0.58714 0.01366 H -3.49933 1.71939 0.01435 H -0.46018 1.80368 0.06416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,7) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,8) 1.3552 estimate D2E/DX2 ! ! R7 R(7,8) 1.54 estimate D2E/DX2 ! ! R8 R(7,9) 1.4 estimate D2E/DX2 ! ! R9 R(8,10) 1.4 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,7) 119.8865 estimate D2E/DX2 ! ! A4 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A5 A(5,4,8) 120.2269 estimate D2E/DX2 ! ! A6 A(6,4,8) 119.8865 estimate D2E/DX2 ! ! A7 A(1,7,8) 115.1061 estimate D2E/DX2 ! ! A8 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A9 A(8,7,9) 124.8526 estimate D2E/DX2 ! ! A10 A(4,8,7) 125.1005 estimate D2E/DX2 ! ! A11 A(4,8,10) 114.8459 estimate D2E/DX2 ! ! A12 A(7,8,10) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,7,8) -0.815 estimate D2E/DX2 ! ! D2 D(2,1,7,9) -178.5897 estimate D2E/DX2 ! ! D3 D(3,1,7,8) 179.185 estimate D2E/DX2 ! ! D4 D(3,1,7,9) 1.4103 estimate D2E/DX2 ! ! D5 D(5,4,8,7) -179.6267 estimate D2E/DX2 ! ! D6 D(5,4,8,10) -2.3028 estimate D2E/DX2 ! ! D7 D(6,4,8,7) 0.3733 estimate D2E/DX2 ! ! D8 D(6,4,8,10) 177.6972 estimate D2E/DX2 ! ! D9 D(1,7,8,4) -0.2901 estimate D2E/DX2 ! ! D10 D(1,7,8,10) -177.4859 estimate D2E/DX2 ! ! D11 D(9,7,8,4) 177.3614 estimate D2E/DX2 ! ! D12 D(9,7,8,10) 0.1656 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 -3.257680 -0.654446 -0.004167 2 1 0 -2.643125 -1.530343 0.000932 3 1 0 -4.323329 -0.750830 -0.005591 4 6 0 -0.364671 -0.516099 0.042441 5 1 0 0.700614 -0.417807 0.062602 6 1 0 -0.810495 -1.488794 0.045018 7 6 0 -2.690983 0.576570 -0.008829 8 6 0 -1.151183 0.587140 0.013655 9 1 0 -3.499326 1.719393 0.014348 10 1 0 -0.460181 1.803678 0.064164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 2.896690 2.494346 3.965902 0.000000 5 H 3.965923 3.524504 5.035430 1.070000 0.000000 6 H 2.585976 1.833631 3.589868 1.070000 1.852234 7 C 1.355200 2.107479 2.103938 2.570657 3.535084 8 C 2.445237 2.590326 3.442825 1.355200 2.107479 9 H 2.386178 3.360661 2.604108 3.850230 4.712690 10 H 3.724654 3.985592 4.631878 2.321844 2.506481 6 7 8 9 10 6 H 0.000000 7 C 2.793718 0.000000 8 C 2.103938 1.540000 0.000000 9 H 4.186074 1.400000 2.606870 0.000000 10 H 3.311111 2.547077 1.400000 3.040721 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 -1.408785 -0.604245 0.001642 2 1 0 -0.810994 -1.491658 -0.004994 3 1 0 -2.475965 -0.680384 0.016748 4 6 0 1.486707 -0.520952 0.003078 5 1 0 2.553854 -0.442949 0.006715 6 1 0 1.022561 -1.485014 0.010366 7 6 0 -0.818922 0.615802 -0.009021 8 6 0 0.720963 0.597088 -0.010729 9 1 0 -1.604922 1.773694 0.029566 10 1 0 1.435683 1.800154 0.031782 --------------------------------------------------------------------- Rotational constants (GHZ): 18.0285149 6.0329063 4.5206392 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 69.5888229507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.133845719918 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0105 ********************************************************************** 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 -- -0.99850 -0.90959 -0.75603 -0.63276 -0.60264 Alpha occ. eigenvalues -- -0.51970 -0.50832 -0.43058 -0.41921 -0.41582 Alpha occ. eigenvalues -- -0.34481 Alpha virt. eigenvalues -- 0.01909 0.07491 0.12282 0.13112 0.16179 Alpha virt. eigenvalues -- 0.21237 0.21980 0.22926 0.23648 0.24040 Alpha virt. eigenvalues -- 0.25394 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.355642 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.843164 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.853495 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.365202 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849099 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846429 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.113404 0.000000 0.000000 0.000000 8 C 0.000000 4.103832 0.000000 0.000000 9 H 0.000000 0.000000 0.824281 0.000000 10 H 0.000000 0.000000 0.000000 0.845451 Mulliken charges: 1 1 C -0.355642 2 H 0.156836 3 H 0.146505 4 C -0.365202 5 H 0.150901 6 H 0.153571 7 C -0.113404 8 C -0.103832 9 H 0.175719 10 H 0.154549 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052302 4 C -0.060730 7 C 0.062315 8 C 0.050717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1398 Y= 0.8520 Z= 0.0741 Tot= 0.8666 N-N= 6.958882295066D+01 E-N=-1.130337849677D+02 KE=-1.280022017500D+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 0.002443538 0.049024561 -0.000704158 2 1 -0.003712763 -0.008840783 -0.000303223 3 1 -0.003183123 -0.007308473 -0.000071597 4 6 -0.025978217 0.043175018 -0.001440522 5 1 0.003336228 -0.005678369 0.000304652 6 1 0.004683653 -0.007990133 -0.000463440 7 6 -0.001495921 0.038873284 0.004591616 8 6 0.013122308 0.069312751 0.005666994 9 1 0.068073238 -0.084222762 -0.002529214 10 1 -0.057288940 -0.086345096 -0.005051109 ------------------------------------------------------------------- Cartesian Forces: Max 0.086345096 RMS 0.033801290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108097751 RMS 0.030822779 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 0.01397 0.01406 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14371 0.14371 0.15991 Eigenvalues --- 0.15991 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22001 0.22003 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-1.10661198D-01 EMin= 2.36824105D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.471 Iteration 1 RMS(Cart)= 0.07720646 RMS(Int)= 0.00129080 Iteration 2 RMS(Cart)= 0.00208686 RMS(Int)= 0.00002121 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00002108 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00510 0.00000 0.00497 0.00497 2.02698 R2 2.02201 0.00383 0.00000 0.00373 0.00373 2.02574 R3 2.56096 -0.02800 0.00000 -0.02028 -0.02028 2.54068 R4 2.02201 0.00281 0.00000 0.00273 0.00273 2.02474 R5 2.02201 0.00531 0.00000 0.00517 0.00517 2.02718 R6 2.56096 -0.03448 0.00000 -0.02496 -0.02496 2.53600 R7 2.91018 -0.06205 0.00000 -0.07376 -0.07376 2.83642 R8 2.64562 -0.10810 0.00000 -0.19997 -0.19997 2.44565 R9 2.64562 -0.10349 0.00000 -0.19144 -0.19144 2.45417 A1 2.09241 -0.01018 0.00000 -0.01770 -0.01770 2.07471 A2 2.09836 0.00623 0.00000 0.01083 0.01083 2.10919 A3 2.09241 0.00395 0.00000 0.00687 0.00687 2.09929 A4 2.09241 -0.00912 0.00000 -0.01586 -0.01586 2.07655 A5 2.09836 0.00293 0.00000 0.00510 0.00510 2.10346 A6 2.09241 0.00619 0.00000 0.01076 0.01076 2.10318 A7 2.00898 0.03804 0.00000 0.05416 0.05415 2.06313 A8 2.09440 -0.00983 0.00000 -0.01104 -0.01104 2.08335 A9 2.17909 -0.02816 0.00000 -0.04295 -0.04295 2.13614 A10 2.18342 0.01278 0.00000 0.01821 0.01821 2.20163 A11 2.00444 0.00315 0.00000 0.00754 0.00754 2.01197 A12 2.09440 -0.01588 0.00000 -0.02557 -0.02558 2.06882 D1 -0.01422 0.00012 0.00000 0.00075 0.00079 -0.01344 D2 -3.11698 -0.00071 0.00000 -0.00277 -0.00281 -3.11978 D3 3.12737 0.00050 0.00000 0.00206 0.00210 3.12946 D4 0.02461 -0.00032 0.00000 -0.00146 -0.00150 0.02312 D5 -3.13508 -0.00028 0.00000 -0.00137 -0.00139 -3.13647 D6 -0.04019 0.00058 0.00000 0.00239 0.00242 -0.03778 D7 0.00652 0.00014 0.00000 0.00007 0.00005 0.00656 D8 3.10140 0.00100 0.00000 0.00384 0.00386 3.10526 D9 -0.00506 -0.00002 0.00000 0.00003 0.00004 -0.00502 D10 -3.09771 -0.00145 0.00000 -0.00481 -0.00475 -3.10246 D11 3.09554 0.00142 0.00000 0.00471 0.00465 3.10019 D12 0.00289 -0.00001 0.00000 -0.00013 -0.00014 0.00275 Item Value Threshold Converged? Maximum Force 0.108098 0.000450 NO RMS Force 0.030823 0.000300 NO Maximum Displacement 0.235499 0.001800 NO RMS Displacement 0.076858 0.001200 NO Predicted change in Energy=-4.480543D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.278015 -0.635140 -0.003852 2 1 0 -2.711012 -1.545651 0.000059 3 1 0 -4.348473 -0.691992 -0.007868 4 6 0 -0.352519 -0.484341 0.043301 5 1 0 0.711663 -0.361202 0.062075 6 1 0 -0.761025 -1.476252 0.044831 7 6 0 -2.662609 0.560216 -0.005234 8 6 0 -1.162014 0.585681 0.016611 9 1 0 -3.374705 1.640692 0.014614 10 1 0 -0.561649 1.736453 0.060036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072631 0.000000 3 H 1.071974 1.846639 0.000000 4 C 2.929760 2.586647 4.001673 0.000000 5 H 3.999615 3.622357 5.071419 1.071447 0.000000 6 H 2.654256 1.951735 3.672550 1.072738 1.847280 7 C 1.344471 2.106429 2.100040 2.535739 3.498464 8 C 2.443007 2.634814 3.433157 1.341991 2.099838 9 H 2.277960 3.254762 2.527873 3.694617 4.550630 10 H 3.606547 3.923719 4.499110 2.230681 2.453871 6 7 8 9 10 6 H 0.000000 7 C 2.786705 0.000000 8 C 2.100750 1.500970 0.000000 9 H 4.067870 1.294180 2.451337 0.000000 10 H 3.218921 2.408699 1.298692 2.815052 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 -1.437786 -0.571899 0.001401 2 1 0 -0.899922 -1.499905 -0.005215 3 1 0 -2.509439 -0.594834 0.014109 4 6 0 1.491399 -0.513870 0.002832 5 1 0 2.559111 -0.424517 0.005096 6 1 0 1.051747 -1.492357 0.009025 7 6 0 -0.784917 0.603381 -0.007536 8 6 0 0.715890 0.581292 -0.009234 9 1 0 -1.462027 1.705805 0.025417 10 1 0 1.353017 1.712385 0.026789 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1054630 6.0220591 4.5790817 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 70.0914635278 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000055 -0.000004 0.005770 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.880278430230E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0068 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 0.001019394 0.029202146 -0.000648388 2 1 -0.003680639 -0.007057002 -0.000272138 3 1 -0.003240855 -0.006613639 -0.000026239 4 6 -0.016281824 0.022196984 -0.001119594 5 1 0.003829053 -0.005453243 0.000347121 6 1 0.004769781 -0.006667435 -0.000413369 7 6 -0.006886252 0.040084255 0.003628439 8 6 0.012183407 0.066920905 0.004638771 9 1 0.051346198 -0.065399981 -0.002077442 10 1 -0.043058264 -0.067212990 -0.004057162 ------------------------------------------------------------------- Cartesian Forces: Max 0.067212990 RMS 0.026748524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082884703 RMS 0.022521517 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.58D-02 DEPred=-4.48D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0041D-01 Trust test= 1.02D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.531 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.77013. Iteration 1 RMS(Cart)= 0.11052867 RMS(Int)= 0.03743249 Iteration 2 RMS(Cart)= 0.03503135 RMS(Int)= 0.00016401 Iteration 3 RMS(Cart)= 0.00019486 RMS(Int)= 0.00009373 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02698 0.00404 0.00880 0.00000 0.00880 2.03578 R2 2.02574 0.00359 0.00660 0.00000 0.00660 2.03234 R3 2.54068 -0.01111 -0.03589 0.00000 -0.03589 2.50479 R4 2.02474 0.00318 0.00484 0.00000 0.00484 2.02958 R5 2.02718 0.00435 0.00916 0.00000 0.00916 2.03634 R6 2.53600 -0.01269 -0.04418 0.00000 -0.04418 2.49181 R7 2.83642 -0.03839 -0.13056 0.00000 -0.13056 2.70586 R8 2.44565 -0.08288 -0.35397 0.00000 -0.35397 2.09167 R9 2.45417 -0.07960 -0.33888 0.00000 -0.33888 2.11529 A1 2.07471 -0.00898 -0.03134 0.00000 -0.03134 2.04337 A2 2.10919 0.00492 0.01917 0.00000 0.01917 2.12835 A3 2.09929 0.00406 0.01217 0.00000 0.01217 2.11146 A4 2.07655 -0.00864 -0.02808 0.00000 -0.02808 2.04847 A5 2.10346 0.00322 0.00903 0.00000 0.00903 2.11249 A6 2.10318 0.00542 0.01905 0.00000 0.01905 2.12222 A7 2.06313 0.02714 0.09586 0.00000 0.09584 2.15897 A8 2.08335 -0.00514 -0.01955 0.00000 -0.01956 2.06379 A9 2.13614 -0.02196 -0.07603 0.00000 -0.07605 2.06009 A10 2.20163 0.00719 0.03224 0.00000 0.03222 2.23385 A11 2.01197 0.00515 0.01334 0.00000 0.01333 2.02530 A12 2.06882 -0.01230 -0.04527 0.00000 -0.04529 2.02353 D1 -0.01344 0.00017 0.00139 0.00000 0.00155 -0.01189 D2 -3.11978 -0.00064 -0.00497 0.00000 -0.00512 -3.12490 D3 3.12946 0.00043 0.00371 0.00000 0.00386 3.13333 D4 0.02312 -0.00038 -0.00265 0.00000 -0.00280 0.02031 D5 -3.13647 -0.00025 -0.00247 0.00000 -0.00258 -3.13905 D6 -0.03778 0.00064 0.00428 0.00000 0.00439 -0.03339 D7 0.00656 0.00005 0.00009 0.00000 -0.00002 0.00654 D8 3.10526 0.00094 0.00683 0.00000 0.00694 3.11220 D9 -0.00502 0.00003 0.00007 0.00000 0.00011 -0.00491 D10 -3.10246 -0.00128 -0.00841 0.00000 -0.00814 -3.11061 D11 3.10019 0.00126 0.00823 0.00000 0.00797 3.10816 D12 0.00275 -0.00005 -0.00025 0.00000 -0.00029 0.00246 Item Value Threshold Converged? Maximum Force 0.082885 0.000450 NO RMS Force 0.022522 0.000300 NO Maximum Displacement 0.389731 0.001800 NO RMS Displacement 0.134424 0.001200 NO Predicted change in Energy=-4.748053D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.309020 -0.597051 -0.003164 2 1 0 -2.830026 -1.561993 -0.001449 3 1 0 -4.384381 -0.584344 -0.011446 4 6 0 -0.334618 -0.427129 0.044760 5 1 0 0.726036 -0.259093 0.061112 6 1 0 -0.674212 -1.449805 0.044580 7 6 0 -2.613423 0.531233 0.000609 8 6 0 -1.182605 0.582377 0.021382 9 1 0 -3.168468 1.488768 0.014814 10 1 0 -0.729641 1.605498 0.053375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077289 0.000000 3 H 1.075468 1.836278 0.000000 4 C 2.979637 2.741735 4.053203 0.000000 5 H 4.049694 3.787749 5.121271 1.074007 0.000000 6 H 2.769780 2.159221 3.810186 1.077585 1.838142 7 C 1.325479 2.104404 2.093072 2.472521 3.432238 8 C 2.431726 2.704226 3.407886 1.318610 2.086279 9 H 2.090627 3.069519 2.403524 3.420857 4.268996 10 H 3.392287 3.801002 4.261072 2.070675 2.365535 6 7 8 9 10 6 H 0.000000 7 C 2.772541 0.000000 8 C 2.094939 1.431882 0.000000 9 H 3.854531 1.106865 2.182943 0.000000 10 H 3.055819 2.169208 1.119364 2.441923 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 -1.480038 -0.516710 0.001098 2 1 0 -1.049586 -1.504242 -0.005484 3 1 0 -2.553439 -0.450623 0.009719 4 6 0 1.499518 -0.494729 0.002428 5 1 0 2.567334 -0.379579 0.002251 6 1 0 1.109595 -1.499285 0.006764 7 6 0 -0.729294 0.575644 -0.005153 8 6 0 0.702448 0.555664 -0.006817 9 1 0 -1.235812 1.559529 0.018536 10 1 0 1.206107 1.554986 0.018876 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4155657 6.0061003 4.6907460 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 71.1407163786 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.000111 -0.000014 0.008025 Ang= -0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.505473471603E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-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 -0.008413412 -0.010167330 -0.000778462 2 1 -0.003545442 -0.004617291 -0.000192860 3 1 -0.003315207 -0.005368374 0.000056558 4 6 0.008389852 -0.018411899 -0.000561915 5 1 0.004780825 -0.004950146 0.000414288 6 1 0.004731415 -0.004762712 -0.000296730 7 6 -0.018905416 0.015005303 0.001514878 8 6 0.017307165 0.039133661 0.002556456 9 1 0.006778167 -0.001476295 -0.000996886 10 1 -0.007807946 -0.004384917 -0.001715327 ------------------------------------------------------------------- Cartesian Forces: Max 0.039133661 RMS 0.010496881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033036671 RMS 0.009530850 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 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01462 0.01463 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14356 0.15412 0.15995 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.18507 Eigenvalues --- 0.21437 0.22080 0.32698 0.37208 0.37230 Eigenvalues --- 0.37230 0.37248 0.53929 0.57954 RFO step: Lambda=-8.66222760D-03 EMin= 2.36824110D-03 Quartic linear search produced a step of 0.00559. Iteration 1 RMS(Cart)= 0.06095733 RMS(Int)= 0.00102792 Iteration 2 RMS(Cart)= 0.00100749 RMS(Int)= 0.00026304 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00026304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03578 0.00256 0.00005 0.00715 0.00720 2.04298 R2 2.03234 0.00325 0.00004 0.00886 0.00890 2.04124 R3 2.50479 0.02517 -0.00020 0.04419 0.04399 2.54878 R4 2.02958 0.00395 0.00003 0.01062 0.01065 2.04023 R5 2.03634 0.00303 0.00005 0.00840 0.00846 2.04480 R6 2.49181 0.03304 -0.00025 0.05813 0.05789 2.54970 R7 2.70586 0.02762 -0.00073 0.08778 0.08705 2.79292 R8 2.09167 -0.00469 -0.00198 -0.04680 -0.04878 2.04289 R9 2.11529 -0.00722 -0.00189 -0.06272 -0.06462 2.05068 A1 2.04337 -0.00721 -0.00018 -0.04423 -0.04440 1.99897 A2 2.12835 0.00343 0.00011 0.02126 0.02136 2.14972 A3 2.11146 0.00378 0.00007 0.02297 0.02304 2.13449 A4 2.04847 -0.00788 -0.00016 -0.04803 -0.04819 2.00028 A5 2.11249 0.00357 0.00005 0.02160 0.02165 2.13413 A6 2.12222 0.00431 0.00011 0.02643 0.02653 2.14876 A7 2.15897 0.00741 0.00054 0.03714 0.03748 2.19646 A8 2.06379 0.00166 -0.00011 0.01495 0.01465 2.07844 A9 2.06009 -0.00904 -0.00042 -0.05121 -0.05182 2.00827 A10 2.23385 -0.00300 0.00018 -0.01135 -0.01142 2.22243 A11 2.02530 0.00722 0.00007 0.04155 0.04137 2.06667 A12 2.02353 -0.00419 -0.00025 -0.02896 -0.02947 1.99406 D1 -0.01189 0.00025 0.00001 0.01403 0.01436 0.00247 D2 -3.12490 -0.00053 -0.00003 -0.02201 -0.02236 3.13593 D3 3.13333 0.00031 0.00002 0.01590 0.01624 -3.13362 D4 0.02031 -0.00046 -0.00002 -0.02014 -0.02047 -0.00016 D5 -3.13905 -0.00019 -0.00001 -0.01416 -0.01454 3.12959 D6 -0.03339 0.00072 0.00002 0.02911 0.02951 -0.00388 D7 0.00654 -0.00010 0.00000 -0.01160 -0.01197 -0.00543 D8 3.11220 0.00081 0.00004 0.03167 0.03208 -3.13890 D9 -0.00491 0.00008 0.00000 0.00308 0.00302 -0.00189 D10 -3.11061 -0.00103 -0.00005 -0.04139 -0.04072 3.13186 D11 3.10816 0.00101 0.00004 0.04006 0.03939 -3.13564 D12 0.00246 -0.00009 0.00000 -0.00441 -0.00435 -0.00189 Item Value Threshold Converged? Maximum Force 0.033037 0.000450 NO RMS Force 0.009531 0.000300 NO Maximum Displacement 0.177207 0.001800 NO RMS Displacement 0.060884 0.001200 NO Predicted change in Energy=-4.516935D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.362680 -0.599795 -0.001814 2 1 0 -2.923800 -1.587801 0.000165 3 1 0 -4.442549 -0.588772 -0.025187 4 6 0 -0.282157 -0.419583 0.047584 5 1 0 0.786890 -0.268825 0.053492 6 1 0 -0.590920 -1.456644 0.042654 7 6 0 -2.630661 0.532873 0.016970 8 6 0 -1.154867 0.609382 0.039593 9 1 0 -3.138651 1.487096 0.008272 10 1 0 -0.760965 1.620533 0.042843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081100 0.000000 3 H 1.080177 1.818048 0.000000 4 C 3.086185 2.888816 4.164466 0.000000 5 H 4.163116 3.938498 5.239808 1.079641 0.000000 6 H 2.901521 2.336950 3.948778 1.082060 1.819173 7 C 1.348755 2.140904 2.131385 2.534478 3.510514 8 C 2.517591 2.821045 3.499803 1.349243 2.131165 9 H 2.098906 3.082405 2.451631 3.434607 4.300602 10 H 3.420639 3.869507 4.294149 2.095555 2.442467 6 7 8 9 10 6 H 0.000000 7 C 2.849452 0.000000 8 C 2.141614 1.477949 0.000000 9 H 3.893292 1.081052 2.169507 0.000000 10 H 3.081871 2.163201 1.085171 2.381679 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 -1.538735 -0.513169 -0.000401 2 1 0 -1.155468 -1.524051 -0.000880 3 1 0 -2.616555 -0.442161 -0.007109 4 6 0 1.547438 -0.504465 0.000532 5 1 0 2.623173 -0.413403 -0.010764 6 1 0 1.181475 -1.522750 0.004929 7 6 0 -0.744690 0.577073 0.002085 8 6 0 0.733248 0.571430 0.001534 9 1 0 -1.198934 1.558047 -0.002936 10 1 0 1.182742 1.559102 -0.005746 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0040973 5.6341145 4.4424950 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 70.3887911981 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000015 -0.000010 0.002407 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.479879410994E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012387085 0.012965310 -0.000002689 2 1 -0.001198872 0.000601474 0.000147977 3 1 0.000718013 -0.001000633 0.000196503 4 6 -0.016813341 0.010692848 -0.000530595 5 1 -0.000498253 -0.001033826 0.000296531 6 1 0.001311453 0.001193386 0.000131723 7 6 0.001743275 -0.020349888 -0.000304141 8 6 0.003253785 -0.014958601 -0.000336341 9 1 -0.000874527 0.006485147 0.000232805 10 1 -0.000028618 0.005404783 0.000168227 ------------------------------------------------------------------- Cartesian Forces: Max 0.020349888 RMS 0.006953693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018626040 RMS 0.005499816 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 3 4 DE= -2.56D-03 DEPred=-4.52D-03 R= 5.67D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 8.4853D-01 6.0064D-01 Trust test= 5.67D-01 RLast= 2.00D-01 DXMaxT set to 6.01D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01503 0.01519 0.02679 0.02681 Eigenvalues --- 0.02681 0.02683 0.13388 0.14427 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16025 0.19968 Eigenvalues --- 0.21462 0.23945 0.33306 0.37213 0.37229 Eigenvalues --- 0.37230 0.37285 0.53894 0.78744 RFO step: Lambda=-8.07221186D-04 EMin= 2.36824481D-03 Quartic linear search produced a step of -0.28826. Iteration 1 RMS(Cart)= 0.03398647 RMS(Int)= 0.00024073 Iteration 2 RMS(Cart)= 0.00025212 RMS(Int)= 0.00010162 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04298 -0.00104 -0.00208 0.00056 -0.00152 2.04147 R2 2.04124 -0.00073 -0.00257 0.00179 -0.00078 2.04046 R3 2.54878 -0.01702 -0.01268 -0.00585 -0.01853 2.53025 R4 2.04023 -0.00064 -0.00307 0.00263 -0.00044 2.03979 R5 2.04480 -0.00152 -0.00244 0.00009 -0.00234 2.04245 R6 2.54970 -0.01863 -0.01669 -0.00275 -0.01944 2.53026 R7 2.79292 -0.01269 -0.02509 0.00091 -0.02418 2.76873 R8 2.04289 0.00613 0.01406 0.01330 0.02737 2.07026 R9 2.05068 0.00503 0.01863 0.00229 0.02092 2.07160 A1 1.99897 -0.00125 0.01280 -0.02118 -0.00839 1.99058 A2 2.14972 0.00048 -0.00616 0.00962 0.00345 2.15317 A3 2.13449 0.00077 -0.00664 0.01159 0.00495 2.13944 A4 2.00028 -0.00127 0.01389 -0.02265 -0.00877 1.99151 A5 2.13413 0.00067 -0.00624 0.01067 0.00442 2.13855 A6 2.14876 0.00060 -0.00765 0.01202 0.00436 2.15312 A7 2.19646 -0.00404 -0.01081 -0.00028 -0.01106 2.18540 A8 2.07844 0.00435 -0.00422 0.02219 0.01799 2.09643 A9 2.00827 -0.00031 0.01494 -0.02189 -0.00692 2.00134 A10 2.22243 -0.00750 0.00329 -0.02855 -0.02522 2.19721 A11 2.06667 0.00579 -0.01193 0.03579 0.02391 2.09059 A12 1.99406 0.00171 0.00849 -0.00723 0.00131 1.99537 D1 0.00247 0.00004 -0.00414 0.00147 -0.00280 -0.00033 D2 3.13593 0.00025 0.00644 0.00358 0.01016 -3.13710 D3 -3.13362 -0.00027 -0.00468 -0.00577 -0.01058 3.13898 D4 -0.00016 -0.00005 0.00590 -0.00366 0.00237 0.00221 D5 3.12959 0.00037 0.00419 0.00957 0.01391 -3.13969 D6 -0.00388 0.00015 -0.00851 0.00801 -0.00065 -0.00453 D7 -0.00543 0.00001 0.00345 0.00107 0.00467 -0.00076 D8 -3.13890 -0.00022 -0.00925 -0.00049 -0.00989 3.13439 D9 -0.00189 -0.00001 -0.00087 0.00014 -0.00070 -0.00259 D10 3.13186 0.00023 0.01174 0.00183 0.01327 -3.13806 D11 -3.13564 -0.00023 -0.01135 -0.00207 -0.01313 3.13441 D12 -0.00189 0.00000 0.00125 -0.00039 0.00084 -0.00105 Item Value Threshold Converged? Maximum Force 0.018626 0.000450 NO RMS Force 0.005500 0.000300 NO Maximum Displacement 0.092527 0.001800 NO RMS Displacement 0.034033 0.001200 NO Predicted change in Energy=-8.712318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.331126 -0.600838 -0.003385 2 1 0 -2.880609 -1.582707 -0.000268 3 1 0 -4.410749 -0.612061 -0.016903 4 6 0 -0.314623 -0.421456 0.044314 5 1 0 0.757509 -0.297591 0.062033 6 1 0 -0.639883 -1.452162 0.039486 7 6 0 -2.622006 0.534829 0.010734 8 6 0 -1.159342 0.617347 0.032483 9 1 0 -3.134647 1.503019 0.010932 10 1 0 -0.764882 1.640082 0.045146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080297 0.000000 3 H 1.079766 1.812114 0.000000 4 C 3.022208 2.816873 4.101015 0.000000 5 H 4.100387 3.858926 5.178419 1.079409 0.000000 6 H 2.823009 2.244878 3.863727 1.080820 1.812801 7 C 1.338951 2.133297 2.125023 2.497924 3.480902 8 C 2.490363 2.793577 3.476425 1.338956 2.124218 9 H 2.113059 3.096185 2.470379 3.414272 4.288786 10 H 3.407299 3.855481 4.285831 2.110136 2.464252 6 7 8 9 10 6 H 0.000000 7 C 2.806737 0.000000 8 C 2.133719 1.465151 0.000000 9 H 3.867526 1.095533 2.164881 0.000000 10 H 3.094775 2.161407 1.096242 2.373973 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 -1.509132 -0.513420 -0.000430 2 1 0 -1.116341 -1.519778 -0.001456 3 1 0 -2.587668 -0.461980 0.002720 4 6 0 1.513073 -0.509354 0.000274 5 1 0 2.590731 -0.447900 0.001119 6 1 0 1.128532 -1.519449 0.003396 7 6 0 -0.735191 0.579193 -0.000476 8 6 0 0.729958 0.576708 -0.001501 9 1 0 -1.190737 1.575507 0.004860 10 1 0 1.183234 1.574843 0.002166 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7507875 5.8374744 4.5558587 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 70.6658434988 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000005 0.000999 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469947604075E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002910053 0.004383259 0.000156847 2 1 -0.000785798 -0.000345568 -0.000124211 3 1 -0.000063704 -0.000898090 -0.000061413 4 6 -0.004639142 0.003458334 0.000043096 5 1 0.000314951 -0.000918563 -0.000028625 6 1 0.000930129 0.000006624 -0.000150137 7 6 -0.003463264 -0.003795640 0.000186900 8 6 0.004639847 -0.001265919 0.000427828 9 1 0.000642795 -0.000321370 -0.000175276 10 1 -0.000485868 -0.000303067 -0.000275009 ------------------------------------------------------------------- Cartesian Forces: Max 0.004639847 RMS 0.001960342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004118012 RMS 0.001120776 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 3 4 5 DE= -9.93D-04 DEPred=-8.71D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 7.29D-02 DXNew= 1.0101D+00 2.1879D-01 Trust test= 1.14D+00 RLast= 7.29D-02 DXMaxT set to 6.01D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01519 0.01534 0.02679 0.02681 Eigenvalues --- 0.02681 0.02696 0.11684 0.14388 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16145 0.20086 Eigenvalues --- 0.21319 0.24486 0.34615 0.37195 0.37230 Eigenvalues --- 0.37231 0.37357 0.53887 0.68227 RFO step: Lambda=-1.30708336D-04 EMin= 2.36824504D-03 Quartic linear search produced a step of 0.12520. Iteration 1 RMS(Cart)= 0.00809622 RMS(Int)= 0.00005720 Iteration 2 RMS(Cart)= 0.00007210 RMS(Int)= 0.00001270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04147 -0.00001 -0.00019 0.00037 0.00018 2.04165 R2 2.04046 0.00007 -0.00010 0.00068 0.00058 2.04104 R3 2.53025 -0.00375 -0.00232 -0.00528 -0.00760 2.52265 R4 2.03979 0.00021 -0.00005 0.00116 0.00110 2.04089 R5 2.04245 -0.00029 -0.00029 -0.00039 -0.00068 2.04177 R6 2.53026 -0.00412 -0.00243 -0.00542 -0.00786 2.52240 R7 2.76873 0.00081 -0.00303 0.00887 0.00584 2.77458 R8 2.07026 -0.00058 0.00343 -0.00647 -0.00304 2.06722 R9 2.07160 -0.00046 0.00262 -0.00582 -0.00320 2.06840 A1 1.99058 -0.00120 -0.00105 -0.01009 -0.01115 1.97943 A2 2.15317 0.00056 0.00043 0.00479 0.00522 2.15838 A3 2.13944 0.00064 0.00062 0.00531 0.00593 2.14536 A4 1.99151 -0.00125 -0.00110 -0.01060 -0.01170 1.97981 A5 2.13855 0.00069 0.00055 0.00570 0.00625 2.14480 A6 2.15312 0.00056 0.00055 0.00491 0.00545 2.15857 A7 2.18540 0.00009 -0.00138 0.00268 0.00128 2.18668 A8 2.09643 0.00038 0.00225 0.00235 0.00458 2.10101 A9 2.00134 -0.00048 -0.00087 -0.00498 -0.00587 1.99548 A10 2.19721 -0.00158 -0.00316 -0.00753 -0.01071 2.18650 A11 2.09059 0.00115 0.00299 0.00711 0.01008 2.10067 A12 1.99537 0.00043 0.00016 0.00049 0.00063 1.99600 D1 -0.00033 -0.00002 -0.00035 0.00157 0.00123 0.00090 D2 -3.13710 -0.00017 0.00127 -0.01081 -0.00955 3.13654 D3 3.13898 0.00012 -0.00132 0.00875 0.00743 -3.13677 D4 0.00221 -0.00002 0.00030 -0.00363 -0.00334 -0.00113 D5 -3.13969 -0.00012 0.00174 -0.00958 -0.00785 3.13565 D6 -0.00453 0.00006 -0.00008 0.00583 0.00576 0.00123 D7 -0.00076 0.00005 0.00058 -0.00121 -0.00064 -0.00140 D8 3.13439 0.00023 -0.00124 0.01420 0.01297 -3.13582 D9 -0.00259 0.00002 -0.00009 0.00031 0.00022 -0.00238 D10 -3.13806 -0.00016 0.00166 -0.01439 -0.01270 3.13243 D11 3.13441 0.00016 -0.00164 0.01211 0.01045 -3.13833 D12 -0.00105 -0.00002 0.00010 -0.00258 -0.00248 -0.00353 Item Value Threshold Converged? Maximum Force 0.004118 0.000450 NO RMS Force 0.001121 0.000300 NO Maximum Displacement 0.020467 0.001800 NO RMS Displacement 0.008135 0.001200 NO Predicted change in Energy=-7.792599D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.325745 -0.599478 -0.001406 2 1 0 -2.877733 -1.582602 -0.000182 3 1 0 -4.405433 -0.619883 -0.021825 4 6 0 -0.321289 -0.418325 0.046608 5 1 0 0.753041 -0.308422 0.057638 6 1 0 -0.647820 -1.448232 0.038965 7 6 0 -2.621754 0.534596 0.016113 8 6 0 -1.156341 0.622975 0.038268 9 1 0 -3.131615 1.502408 0.009070 10 1 0 -0.765671 1.645425 0.041324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080394 0.000000 3 H 1.080074 1.805870 0.000000 4 C 3.010295 2.809472 4.089687 0.000000 5 H 4.089584 3.848298 5.168480 1.079994 0.000000 6 H 2.809501 2.234300 3.848313 1.080458 1.806081 7 C 1.334928 2.132678 2.125034 2.490206 3.478742 8 C 2.490437 2.798077 3.479211 1.334798 2.124527 9 H 2.110857 3.095453 2.475416 3.404197 4.286259 10 H 3.405201 3.857808 4.287595 2.111058 2.474727 6 7 8 9 10 6 H 0.000000 7 C 2.797953 0.000000 8 C 2.132719 1.468243 0.000000 9 H 3.856994 1.093924 2.162398 0.000000 10 H 3.095902 2.163243 1.094549 2.370482 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 -1.505285 -0.510565 -0.000328 2 1 0 -1.117398 -1.518926 -0.001994 3 1 0 -2.584426 -0.465840 -0.004004 4 6 0 1.505010 -0.510906 0.000589 5 1 0 2.584053 -0.466003 -0.005407 6 1 0 1.116899 -1.519250 0.002196 7 6 0 -0.734011 0.579006 0.001689 8 6 0 0.734232 0.578858 0.000873 9 1 0 -1.184641 1.575796 -0.001446 10 1 0 1.185836 1.575873 -0.006281 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7236659 5.8687162 4.5735510 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 70.7177356929 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000001 0.000953 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469225764600E-01 A.U. after 11 cycles NFock= 10 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 -0.000048749 -0.000106603 -0.000202658 2 1 -0.000235325 -0.000329359 0.000133489 3 1 -0.000150515 -0.000313612 0.000111830 4 6 0.000154233 -0.000203278 -0.000229957 5 1 0.000250148 -0.000343743 0.000150022 6 1 0.000286944 -0.000263177 0.000163953 7 6 0.000361722 0.000437898 -0.000201520 8 6 -0.000402035 0.000666814 -0.000358677 9 1 -0.000136946 0.000358935 0.000197336 10 1 -0.000079475 0.000096126 0.000236181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666814 RMS 0.000272379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001065069 RMS 0.000311321 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -7.22D-05 DEPred=-7.79D-05 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 3.92D-02 DXNew= 1.0101D+00 1.1775D-01 Trust test= 9.26D-01 RLast= 3.92D-02 DXMaxT set to 6.01D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01526 0.01660 0.02673 0.02681 Eigenvalues --- 0.02681 0.02793 0.09328 0.14433 0.15999 Eigenvalues --- 0.16000 0.16001 0.16007 0.16227 0.20557 Eigenvalues --- 0.21456 0.24288 0.34725 0.37126 0.37230 Eigenvalues --- 0.37232 0.37284 0.53890 0.77363 RFO step: Lambda=-2.04222707D-05 EMin= 2.36802038D-03 Quartic linear search produced a step of -0.06853. Iteration 1 RMS(Cart)= 0.00462757 RMS(Int)= 0.00002609 Iteration 2 RMS(Cart)= 0.00003688 RMS(Int)= 0.00000862 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04165 0.00020 -0.00001 0.00056 0.00054 2.04219 R2 2.04104 0.00015 -0.00004 0.00053 0.00049 2.04153 R3 2.52265 0.00087 0.00052 -0.00029 0.00023 2.52288 R4 2.04089 0.00022 -0.00008 0.00080 0.00072 2.04161 R5 2.04177 0.00016 0.00005 0.00027 0.00032 2.04208 R6 2.52240 0.00107 0.00054 0.00001 0.00055 2.52295 R7 2.77458 0.00021 -0.00040 0.00129 0.00089 2.77547 R8 2.06722 0.00038 0.00021 0.00119 0.00140 2.06861 R9 2.06840 0.00006 0.00022 -0.00102 -0.00080 2.06760 A1 1.97943 -0.00045 0.00076 -0.00520 -0.00444 1.97499 A2 2.15838 0.00026 -0.00036 0.00276 0.00240 2.16078 A3 2.14536 0.00019 -0.00041 0.00246 0.00205 2.14741 A4 1.97981 -0.00049 0.00080 -0.00557 -0.00478 1.97503 A5 2.14480 0.00026 -0.00043 0.00294 0.00251 2.14731 A6 2.15857 0.00023 -0.00037 0.00266 0.00227 2.16084 A7 2.18668 0.00004 -0.00009 0.00050 0.00040 2.18709 A8 2.10101 0.00003 -0.00031 0.00147 0.00114 2.10215 A9 1.99548 -0.00007 0.00040 -0.00193 -0.00154 1.99394 A10 2.18650 0.00011 0.00073 -0.00206 -0.00134 2.18516 A11 2.10067 0.00005 -0.00069 0.00299 0.00228 2.10295 A12 1.99600 -0.00017 -0.00004 -0.00087 -0.00093 1.99507 D1 0.00090 0.00003 -0.00008 -0.00127 -0.00136 -0.00046 D2 3.13654 0.00021 0.00065 0.00821 0.00887 -3.13778 D3 -3.13677 -0.00019 -0.00051 -0.00794 -0.00846 3.13796 D4 -0.00113 -0.00001 0.00023 0.00154 0.00177 0.00064 D5 3.13565 0.00024 0.00054 0.01031 0.01086 -3.13668 D6 0.00123 0.00002 -0.00039 -0.00150 -0.00190 -0.00067 D7 -0.00140 -0.00003 0.00004 0.00218 0.00223 0.00083 D8 -3.13582 -0.00025 -0.00089 -0.00963 -0.01053 3.13683 D9 -0.00238 -0.00002 -0.00001 -0.00201 -0.00203 -0.00440 D10 3.13243 0.00019 0.00087 0.00919 0.01005 -3.14071 D11 -3.13833 -0.00019 -0.00072 -0.01101 -0.01171 3.13315 D12 -0.00353 0.00002 0.00017 0.00020 0.00036 -0.00316 Item Value Threshold Converged? Maximum Force 0.001065 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.012291 0.001800 NO RMS Displacement 0.004627 0.001200 NO Predicted change in Energy=-1.062665D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.325520 -0.599201 -0.003620 2 1 0 -2.879562 -1.583574 -0.001965 3 1 0 -4.405543 -0.622073 -0.015641 4 6 0 -0.321390 -0.417733 0.044275 5 1 0 0.753546 -0.311297 0.064142 6 1 0 -0.646425 -1.448303 0.038987 7 6 0 -2.621646 0.535127 0.011150 8 6 0 -1.155799 0.624418 0.032178 9 1 0 -3.131060 1.504036 0.012157 10 1 0 -0.766959 1.647062 0.042909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080682 0.000000 3 H 1.080332 1.803688 0.000000 4 C 3.009987 2.811684 4.089701 0.000000 5 H 4.089775 3.850004 5.169057 1.080376 0.000000 6 H 2.810754 2.237605 3.849235 1.080625 1.803701 7 C 1.335049 2.134383 2.126528 2.490024 3.480110 8 C 2.491228 2.801385 3.480929 1.335090 2.126542 9 H 2.112266 3.097868 2.478996 3.404185 4.288159 10 H 3.405010 3.860326 4.288554 2.112324 2.479426 6 7 8 9 10 6 H 0.000000 7 C 2.799334 0.000000 8 C 2.134404 1.468715 0.000000 9 H 3.858813 1.094663 2.162357 0.000000 10 H 3.097714 2.162700 1.094126 2.368624 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 -1.505306 -0.510439 -0.000694 2 1 0 -1.119757 -1.520002 -0.003056 3 1 0 -2.584790 -0.467900 0.003989 4 6 0 1.504681 -0.511103 0.000396 5 1 0 2.584266 -0.469907 0.003393 6 1 0 1.117839 -1.520110 0.003101 7 6 0 -0.733940 0.579218 -0.000055 8 6 0 0.734774 0.579633 -0.001867 9 1 0 -1.183715 1.577192 0.005990 10 1 0 1.184901 1.576876 -0.000091 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6951787 5.8685007 4.5720305 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 70.7068719639 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000078 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469170902409E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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 -0.000130415 -0.000142393 0.000169428 2 1 -0.000013604 -0.000047589 -0.000117206 3 1 -0.000022607 -0.000023137 -0.000094522 4 6 0.000301978 -0.000032818 0.000223674 5 1 0.000018810 -0.000033363 -0.000127334 6 1 0.000015522 -0.000067234 -0.000132446 7 6 0.000309889 0.000436412 0.000160295 8 6 -0.000533817 -0.000147965 0.000247983 9 1 -0.000090352 -0.000072047 -0.000149321 10 1 0.000144596 0.000130133 -0.000180550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533817 RMS 0.000188066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314003 RMS 0.000124902 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -5.49D-06 DEPred=-1.06D-05 R= 5.16D-01 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 1.0101D+00 8.0236D-02 Trust test= 5.16D-01 RLast= 2.67D-02 DXMaxT set to 6.01D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00236 0.01528 0.01974 0.02679 0.02681 Eigenvalues --- 0.02681 0.03870 0.08356 0.14579 0.15998 Eigenvalues --- 0.15999 0.16000 0.16004 0.16194 0.20606 Eigenvalues --- 0.21561 0.24319 0.35283 0.37056 0.37230 Eigenvalues --- 0.37230 0.37253 0.53882 0.76929 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.44665525D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67490 0.32510 Iteration 1 RMS(Cart)= 0.00208792 RMS(Int)= 0.00000545 Iteration 2 RMS(Cart)= 0.00000752 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04219 0.00004 -0.00018 0.00026 0.00009 2.04228 R2 2.04153 0.00002 -0.00016 0.00020 0.00004 2.04157 R3 2.52288 0.00027 -0.00007 0.00053 0.00045 2.52333 R4 2.04161 0.00001 -0.00023 0.00025 0.00002 2.04163 R5 2.04208 0.00006 -0.00010 0.00023 0.00013 2.04221 R6 2.52295 0.00031 -0.00018 0.00068 0.00050 2.52345 R7 2.77547 -0.00006 -0.00029 -0.00027 -0.00056 2.77491 R8 2.06861 -0.00002 -0.00045 0.00061 0.00016 2.06877 R9 2.06760 0.00017 0.00026 0.00063 0.00089 2.06849 A1 1.97499 -0.00004 0.00144 -0.00151 -0.00006 1.97493 A2 2.16078 0.00003 -0.00078 0.00089 0.00011 2.16089 A3 2.14741 0.00001 -0.00067 0.00062 -0.00004 2.14737 A4 1.97503 -0.00005 0.00155 -0.00165 -0.00009 1.97494 A5 2.14731 0.00003 -0.00082 0.00088 0.00006 2.14737 A6 2.16084 0.00002 -0.00074 0.00078 0.00004 2.16088 A7 2.18709 -0.00002 -0.00013 -0.00003 -0.00016 2.18693 A8 2.10215 -0.00011 -0.00037 -0.00018 -0.00055 2.10160 A9 1.99394 0.00013 0.00050 0.00021 0.00071 1.99465 A10 2.18516 0.00024 0.00044 0.00054 0.00098 2.18614 A11 2.10295 -0.00021 -0.00074 -0.00022 -0.00096 2.10199 A12 1.99507 -0.00003 0.00030 -0.00032 -0.00001 1.99506 D1 -0.00046 -0.00003 0.00044 -0.00013 0.00031 -0.00015 D2 -3.13778 -0.00017 -0.00288 -0.00127 -0.00415 3.14125 D3 3.13796 0.00015 0.00275 0.00107 0.00382 -3.14141 D4 0.00064 0.00001 -0.00058 -0.00007 -0.00065 -0.00001 D5 -3.13668 -0.00019 -0.00353 -0.00146 -0.00499 3.14151 D6 -0.00067 -0.00003 0.00062 -0.00005 0.00057 -0.00011 D7 0.00083 0.00003 -0.00072 0.00009 -0.00064 0.00019 D8 3.13683 0.00020 0.00342 0.00150 0.00492 -3.14143 D9 -0.00440 0.00001 0.00066 -0.00140 -0.00074 -0.00514 D10 -3.14071 -0.00015 -0.00327 -0.00273 -0.00600 3.13647 D11 3.13315 0.00014 0.00381 -0.00032 0.00348 3.13663 D12 -0.00316 -0.00002 -0.00012 -0.00166 -0.00178 -0.00494 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.005672 0.001800 NO RMS Displacement 0.002086 0.001200 NO Predicted change in Energy=-2.791486D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.325941 -0.599118 -0.002883 2 1 0 -2.880256 -1.583666 -0.002563 3 1 0 -4.405948 -0.621703 -0.018273 4 6 0 -0.320911 -0.417844 0.045779 5 1 0 0.754048 -0.310802 0.061140 6 1 0 -0.645287 -1.448692 0.040226 7 6 0 -2.621729 0.535257 0.013609 8 6 0 -1.156142 0.623996 0.034607 9 1 0 -3.131481 1.504080 0.011988 10 1 0 -0.766712 1.646955 0.040940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080727 0.000000 3 H 1.080353 1.803706 0.000000 4 C 3.010886 2.812779 4.090622 0.000000 5 H 4.090665 3.851287 5.169964 1.080385 0.000000 6 H 2.812391 2.239450 3.850962 1.080693 1.803710 7 C 1.335288 2.134698 2.126738 2.490622 3.480509 8 C 2.491073 2.801379 3.480776 1.335353 2.126823 9 H 2.112221 3.097984 2.478737 3.405032 4.288770 10 H 3.405352 3.860813 4.288864 2.112382 2.479099 6 7 8 9 10 6 H 0.000000 7 C 2.800551 0.000000 8 C 2.134722 1.468421 0.000000 9 H 3.860158 1.094746 2.162643 0.000000 10 H 3.098028 2.162800 1.094597 2.369258 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 -1.505553 -0.510610 -0.000727 2 1 0 -1.120089 -1.520252 -0.003963 3 1 0 -2.585065 -0.468026 0.000680 4 6 0 1.505333 -0.510864 0.000793 5 1 0 2.584899 -0.468840 -0.000852 6 1 0 1.119348 -1.520272 0.003763 7 6 0 -0.734056 0.579245 0.001009 8 6 0 0.734364 0.579443 -0.000985 9 1 0 -1.184431 1.577053 0.003989 10 1 0 1.184813 1.577054 -0.004155 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6973803 5.8659371 4.5705796 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 70.7018489651 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000091 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469142823750E-01 A.U. after 9 cycles NFock= 8 Conv=0.89D-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 0.000009356 0.000048863 -0.000020180 2 1 -0.000013663 -0.000003498 0.000005845 3 1 -0.000002520 -0.000015534 0.000005548 4 6 0.000017265 0.000144433 -0.000020576 5 1 -0.000011882 -0.000016107 0.000007797 6 1 0.000009176 -0.000013719 0.000013737 7 6 0.000025398 0.000120183 0.000007928 8 6 -0.000055557 -0.000121613 -0.000010233 9 1 -0.000021500 -0.000092272 0.000005194 10 1 0.000043927 -0.000050737 0.000004939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144433 RMS 0.000049181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109436 RMS 0.000036882 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -2.81D-06 DEPred=-2.79D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 1.0101D+00 3.5286D-02 Trust test= 1.01D+00 RLast= 1.18D-02 DXMaxT set to 6.01D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00233 0.01526 0.01954 0.02680 0.02681 Eigenvalues --- 0.02682 0.04256 0.09011 0.14146 0.14700 Eigenvalues --- 0.15999 0.16000 0.16001 0.16015 0.20180 Eigenvalues --- 0.21264 0.24948 0.35995 0.37029 0.37216 Eigenvalues --- 0.37233 0.37234 0.53931 0.79115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-9.88067740D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98105 0.00529 0.01366 Iteration 1 RMS(Cart)= 0.00117330 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04228 0.00000 -0.00001 0.00001 0.00000 2.04228 R2 2.04157 0.00000 -0.00001 0.00002 0.00001 2.04158 R3 2.52333 -0.00002 -0.00001 0.00003 0.00002 2.52335 R4 2.04163 -0.00001 -0.00001 -0.00002 -0.00003 2.04160 R5 2.04221 0.00001 -0.00001 0.00005 0.00004 2.04225 R6 2.52345 -0.00008 -0.00002 -0.00007 -0.00008 2.52337 R7 2.77491 0.00000 0.00000 -0.00007 -0.00007 2.77485 R8 2.06877 -0.00007 -0.00002 -0.00025 -0.00027 2.06850 R9 2.06849 -0.00003 -0.00001 0.00003 0.00002 2.06851 A1 1.97493 -0.00002 0.00006 -0.00018 -0.00011 1.97481 A2 2.16089 0.00001 -0.00003 0.00009 0.00006 2.16094 A3 2.14737 0.00001 -0.00003 0.00009 0.00006 2.14743 A4 1.97494 -0.00002 0.00007 -0.00018 -0.00011 1.97482 A5 2.14737 0.00001 -0.00004 0.00010 0.00007 2.14744 A6 2.16088 0.00001 -0.00003 0.00008 0.00004 2.16092 A7 2.18693 -0.00001 0.00000 -0.00008 -0.00008 2.18685 A8 2.10160 -0.00006 -0.00001 -0.00040 -0.00041 2.10120 A9 1.99465 0.00007 0.00001 0.00048 0.00049 1.99514 A10 2.18614 0.00010 0.00000 0.00052 0.00052 2.18666 A11 2.10199 -0.00011 -0.00001 -0.00066 -0.00067 2.10131 A12 1.99506 0.00001 0.00001 0.00014 0.00016 1.99521 D1 -0.00015 0.00000 0.00001 0.00020 0.00021 0.00006 D2 3.14125 0.00001 -0.00004 0.00004 0.00000 3.14125 D3 -3.14141 -0.00001 0.00004 -0.00005 -0.00001 -3.14141 D4 -0.00001 0.00000 -0.00001 -0.00021 -0.00022 -0.00023 D5 3.14151 0.00001 -0.00005 0.00024 0.00018 -3.14149 D6 -0.00011 0.00000 0.00002 0.00011 0.00012 0.00002 D7 0.00019 -0.00001 -0.00002 -0.00028 -0.00030 -0.00011 D8 -3.14143 -0.00001 0.00005 -0.00041 -0.00036 3.14140 D9 -0.00514 -0.00001 0.00004 -0.00220 -0.00216 -0.00730 D10 3.13647 0.00000 -0.00002 -0.00208 -0.00210 3.13437 D11 3.13663 -0.00001 0.00009 -0.00205 -0.00196 3.13467 D12 -0.00494 0.00000 0.00003 -0.00193 -0.00190 -0.00684 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.003366 0.001800 NO RMS Displacement 0.001173 0.001200 YES Predicted change in Energy=-1.345799D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.326144 -0.598978 -0.003360 2 1 0 -2.880612 -1.583596 -0.004232 3 1 0 -4.406166 -0.621504 -0.018130 4 6 0 -0.320699 -0.417774 0.046084 5 1 0 0.754221 -0.310464 0.061004 6 1 0 -0.644726 -1.448760 0.042007 7 6 0 -2.621805 0.535317 0.014000 8 6 0 -1.156226 0.623765 0.034229 9 1 0 -3.131788 1.503860 0.013572 10 1 0 -0.766414 1.646596 0.039398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080728 0.000000 3 H 1.080358 1.803643 0.000000 4 C 3.011309 2.813330 4.091047 0.000000 5 H 4.091059 3.851900 5.170358 1.080366 0.000000 6 H 2.813217 2.240425 3.851804 1.080714 1.803645 7 C 1.335297 2.134738 2.126784 2.490884 3.480676 8 C 2.490995 2.801326 3.480739 1.335308 2.126807 9 H 2.111868 3.097707 2.478349 3.405284 4.288949 10 H 3.405385 3.860813 4.288983 2.111950 2.478484 6 7 8 9 10 6 H 0.000000 7 C 2.801105 0.000000 8 C 2.134725 1.468385 0.000000 9 H 3.860602 1.094604 2.162832 0.000000 10 H 3.097749 2.162883 1.094607 2.369817 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 -1.505682 -0.510607 -0.001074 2 1 0 -1.120300 -1.520277 -0.005493 3 1 0 -2.585199 -0.468063 0.001014 4 6 0 1.505626 -0.510674 0.001048 5 1 0 2.585158 -0.468280 -0.001101 6 1 0 1.120098 -1.520273 0.005541 7 6 0 -0.734151 0.579234 0.001453 8 6 0 0.734231 0.579277 -0.001394 9 1 0 -1.184848 1.576737 0.005628 10 1 0 1.184942 1.576776 -0.005788 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7033404 5.8645610 4.5700430 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 70.7011650618 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000038 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469141051361E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-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 0.000014710 0.000013694 -0.000001251 2 1 -0.000007225 -0.000000970 -0.000001138 3 1 -0.000000346 -0.000008595 -0.000000031 4 6 -0.000005566 0.000036749 0.000012817 5 1 -0.000003194 -0.000008628 -0.000002334 6 1 0.000006518 -0.000006612 0.000001072 7 6 0.000026940 0.000015981 -0.000005392 8 6 -0.000030645 -0.000023479 -0.000013632 9 1 -0.000006999 -0.000004577 0.000010175 10 1 0.000005807 -0.000013563 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036749 RMS 0.000013335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027997 RMS 0.000009299 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 3 4 5 6 7 8 9 DE= -1.77D-07 DEPred=-1.35D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 4.26D-03 DXMaxT set to 6.01D-01 ITU= 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00140 0.01527 0.02039 0.02672 0.02680 Eigenvalues --- 0.02684 0.04238 0.08956 0.13872 0.15010 Eigenvalues --- 0.15998 0.15999 0.16002 0.16023 0.20235 Eigenvalues --- 0.20941 0.25481 0.36867 0.37170 0.37228 Eigenvalues --- 0.37234 0.38352 0.53989 0.78996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.06055677D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.51472 -0.45882 -0.03390 -0.02201 Iteration 1 RMS(Cart)= 0.00295733 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000590 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04228 0.00000 0.00002 -0.00001 0.00001 2.04229 R2 2.04158 0.00000 0.00002 0.00001 0.00002 2.04160 R3 2.52335 -0.00001 0.00004 -0.00002 0.00002 2.52337 R4 2.04160 0.00000 0.00000 -0.00001 -0.00002 2.04158 R5 2.04225 0.00000 0.00003 0.00002 0.00006 2.04231 R6 2.52337 -0.00002 0.00000 -0.00005 -0.00005 2.52331 R7 2.77485 -0.00003 -0.00005 -0.00012 -0.00016 2.77468 R8 2.06850 0.00000 -0.00010 0.00000 -0.00009 2.06841 R9 2.06851 -0.00001 0.00004 -0.00006 -0.00002 2.06849 A1 1.97481 -0.00001 -0.00016 -0.00013 -0.00029 1.97452 A2 2.16094 0.00000 0.00009 0.00005 0.00014 2.16108 A3 2.14743 0.00001 0.00007 0.00008 0.00015 2.14758 A4 1.97482 -0.00001 -0.00017 -0.00014 -0.00031 1.97451 A5 2.14744 0.00001 0.00009 0.00007 0.00017 2.14760 A6 2.16092 0.00001 0.00008 0.00007 0.00014 2.16107 A7 2.18685 -0.00001 -0.00004 -0.00010 -0.00014 2.18670 A8 2.10120 0.00000 -0.00021 -0.00005 -0.00027 2.10093 A9 1.99514 0.00002 0.00026 0.00015 0.00041 1.99555 A10 2.18666 0.00001 0.00029 0.00011 0.00040 2.18706 A11 2.10131 -0.00002 -0.00035 -0.00017 -0.00052 2.10079 A12 1.99521 0.00000 0.00006 0.00007 0.00012 1.99534 D1 0.00006 0.00000 0.00010 -0.00019 -0.00009 -0.00003 D2 3.14125 0.00000 -0.00004 -0.00006 -0.00010 3.14115 D3 -3.14141 0.00000 0.00002 -0.00001 0.00002 -3.14140 D4 -0.00023 0.00000 -0.00011 0.00012 0.00001 -0.00022 D5 -3.14149 0.00000 0.00005 -0.00007 -0.00002 -3.14150 D6 0.00002 0.00000 0.00005 -0.00029 -0.00023 -0.00022 D7 -0.00011 0.00000 -0.00014 0.00014 0.00000 -0.00011 D8 3.14140 0.00000 -0.00014 -0.00007 -0.00021 3.14118 D9 -0.00730 -0.00001 -0.00120 -0.00441 -0.00560 -0.01291 D10 3.13437 0.00000 -0.00120 -0.00420 -0.00540 3.12897 D11 3.13467 -0.00001 -0.00107 -0.00452 -0.00559 3.12908 D12 -0.00684 -0.00001 -0.00107 -0.00432 -0.00539 -0.01223 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.008497 0.001800 NO RMS Displacement 0.002958 0.001200 NO Predicted change in Energy=-9.464442D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.326224 -0.598829 -0.004467 2 1 0 -2.880823 -1.583505 -0.008706 3 1 0 -4.406274 -0.621492 -0.017748 4 6 0 -0.320608 -0.417703 0.047211 5 1 0 0.754318 -0.310330 0.060605 6 1 0 -0.644305 -1.448832 0.046504 7 6 0 -2.621859 0.535430 0.014911 8 6 0 -1.156326 0.623619 0.033249 9 1 0 -3.132082 1.503786 0.017802 10 1 0 -0.766175 1.646319 0.035212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080734 0.000000 3 H 1.080370 1.803483 0.000000 4 C 3.011512 2.813703 4.091262 0.000000 5 H 4.091246 3.852276 5.170559 1.080358 0.000000 6 H 2.813857 2.241249 3.852406 1.080744 1.803478 7 C 1.335308 2.134831 2.126892 2.491037 3.480800 8 C 2.490835 2.801257 3.480670 1.335280 2.126868 9 H 2.111676 3.097611 2.478232 3.405492 4.289167 10 H 3.405307 3.860755 4.289067 2.111602 2.478108 6 7 8 9 10 6 H 0.000000 7 C 2.801610 0.000000 8 C 2.134805 1.468299 0.000000 9 H 3.861064 1.094554 2.162995 0.000000 10 H 3.097571 2.162881 1.094595 2.370261 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 -1.505702 -0.510625 -0.001896 2 1 0 -1.120417 -1.520318 -0.009765 3 1 0 -2.585236 -0.468310 0.001887 4 6 0 1.505808 -0.510502 0.001891 5 1 0 2.585321 -0.467952 -0.001988 6 1 0 1.120747 -1.520290 0.009806 7 6 0 -0.734214 0.579253 0.002518 8 6 0 0.734076 0.579169 -0.002494 9 1 0 -1.185198 1.576552 0.010115 10 1 0 1.184976 1.576550 -0.010170 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7066480 5.8638933 4.5698349 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 70.7008680677 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000038 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469139229128E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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 0.000000808 -0.000018078 -0.000008077 2 1 0.000008573 0.000008718 -0.000003114 3 1 0.000005014 0.000010257 -0.000000373 4 6 -0.000012458 -0.000059824 0.000007599 5 1 -0.000001172 0.000011364 0.000002295 6 1 -0.000007582 0.000009451 0.000003671 7 6 -0.000025685 -0.000062550 0.000011629 8 6 0.000033483 0.000041713 -0.000016416 9 1 0.000015103 0.000033536 0.000009094 10 1 -0.000016084 0.000025412 -0.000006308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062550 RMS 0.000022352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050164 RMS 0.000016915 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 3 4 5 6 7 8 9 10 DE= -1.82D-07 DEPred=-9.46D-08 R= 1.93D+00 Trust test= 1.93D+00 RLast= 1.10D-02 DXMaxT set to 6.01D-01 ITU= 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00002 0.01548 0.02077 0.02668 0.02681 Eigenvalues --- 0.02723 0.04288 0.09105 0.14808 0.15995 Eigenvalues --- 0.15999 0.16001 0.16008 0.18782 0.20806 Eigenvalues --- 0.23469 0.36841 0.37027 0.37180 0.37227 Eigenvalues --- 0.37244 0.52362 0.74141 1.76324 Eigenvalue 1 is 1.57D-05 Eigenvector: D9 D11 D10 D12 A11 1 0.50971 0.50325 0.49249 0.48603 0.04395 A9 A10 A4 A1 A8 1 -0.03451 -0.03350 0.02601 0.02460 0.02271 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.52718719D-08. DidBck=T Rises=F RFO-DIIS coefs: -0.98472 3.87660 -1.69143 -0.11603 -0.08443 Iteration 1 RMS(Cart)= 0.00033600 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04229 0.00000 0.00004 -0.00003 0.00002 2.04231 R2 2.04160 -0.00001 0.00002 0.00001 0.00004 2.04164 R3 2.52337 -0.00001 0.00010 -0.00008 0.00002 2.52339 R4 2.04158 0.00000 0.00003 -0.00005 -0.00002 2.04157 R5 2.04231 -0.00001 0.00002 0.00006 0.00007 2.04238 R6 2.52331 0.00002 0.00010 -0.00019 -0.00009 2.52322 R7 2.77468 0.00000 0.00016 -0.00041 -0.00025 2.77443 R8 2.06841 0.00002 -0.00017 0.00014 -0.00003 2.06838 R9 2.06849 0.00002 0.00019 -0.00035 -0.00016 2.06832 A1 1.97452 0.00001 -0.00002 -0.00039 -0.00041 1.97411 A2 2.16108 -0.00001 0.00005 0.00014 0.00019 2.16128 A3 2.14758 -0.00001 -0.00003 0.00024 0.00021 2.14780 A4 1.97451 0.00001 -0.00002 -0.00041 -0.00043 1.97409 A5 2.14760 -0.00001 0.00002 0.00021 0.00023 2.14783 A6 2.16107 -0.00001 0.00000 0.00020 0.00020 2.16127 A7 2.18670 0.00000 0.00013 -0.00032 -0.00019 2.18651 A8 2.10093 0.00003 -0.00025 -0.00007 -0.00032 2.10061 A9 1.99555 -0.00003 0.00012 0.00039 0.00052 1.99607 A10 2.18706 -0.00005 0.00027 0.00023 0.00050 2.18755 A11 2.10079 0.00005 -0.00023 -0.00041 -0.00064 2.10015 A12 1.99534 0.00000 -0.00003 0.00018 0.00014 1.99548 D1 -0.00003 0.00000 0.00053 -0.00081 -0.00029 -0.00031 D2 3.14115 0.00000 0.00011 0.00019 0.00030 3.14145 D3 -3.14140 0.00000 0.00001 -0.00030 -0.00029 3.14150 D4 -0.00022 0.00000 -0.00041 0.00070 0.00030 0.00008 D5 -3.14150 0.00000 0.00030 -0.00061 -0.00031 3.14137 D6 -0.00022 0.00000 0.00065 -0.00101 -0.00036 -0.00058 D7 -0.00011 0.00000 -0.00050 0.00068 0.00018 0.00007 D8 3.14118 -0.00001 -0.00015 0.00029 0.00013 3.14131 D9 -0.01291 -0.00002 0.00671 -0.00669 0.00002 -0.01288 D10 3.12897 -0.00001 0.00639 -0.00632 0.00007 3.12904 D11 3.12908 -0.00001 0.00711 -0.00764 -0.00053 3.12854 D12 -0.01223 -0.00001 0.00678 -0.00727 -0.00049 -0.01271 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001083 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-1.388843D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0804 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3353 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0804 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0807 -DE/DX = 0.0 ! ! R6 R(4,8) 1.3353 -DE/DX = 0.0 ! ! R7 R(7,8) 1.4683 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0946 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1317 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.8209 -DE/DX = 0.0 ! ! A3 A(3,1,7) 123.0474 -DE/DX = 0.0 ! ! A4 A(5,4,6) 113.1313 -DE/DX = 0.0 ! ! A5 A(5,4,8) 123.0486 -DE/DX = 0.0 ! ! A6 A(6,4,8) 123.8201 -DE/DX = 0.0 ! ! A7 A(1,7,8) 125.2888 -DE/DX = 0.0 ! ! A8 A(1,7,9) 120.3744 -DE/DX = 0.0 ! ! A9 A(8,7,9) 114.3368 -DE/DX = 0.0 ! ! A10 A(4,8,7) 125.3091 -DE/DX = -0.0001 ! ! A11 A(4,8,10) 120.3665 -DE/DX = 0.0001 ! ! A12 A(7,8,10) 114.3244 -DE/DX = 0.0 ! ! D1 D(2,1,7,8) -0.0017 -DE/DX = 0.0 ! ! D2 D(2,1,7,9) 179.9746 -DE/DX = 0.0 ! ! D3 D(3,1,7,8) 180.0111 -DE/DX = 0.0 ! ! D4 D(3,1,7,9) -0.0126 -DE/DX = 0.0 ! ! D5 D(5,4,8,7) 180.0051 -DE/DX = 0.0 ! ! D6 D(5,4,8,10) -0.0123 -DE/DX = 0.0 ! ! D7 D(6,4,8,7) -0.0061 -DE/DX = 0.0 ! ! D8 D(6,4,8,10) 179.9764 -DE/DX = 0.0 ! ! D9 D(1,7,8,4) -0.7395 -DE/DX = 0.0 ! ! D10 D(1,7,8,10) 179.277 -DE/DX = 0.0 ! ! D11 D(9,7,8,4) 179.2829 -DE/DX = 0.0 ! ! D12 D(9,7,8,10) -0.7005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.326224 -0.598829 -0.004467 2 1 0 -2.880823 -1.583505 -0.008706 3 1 0 -4.406274 -0.621492 -0.017748 4 6 0 -0.320608 -0.417703 0.047211 5 1 0 0.754318 -0.310330 0.060605 6 1 0 -0.644305 -1.448832 0.046504 7 6 0 -2.621859 0.535430 0.014911 8 6 0 -1.156326 0.623619 0.033249 9 1 0 -3.132082 1.503786 0.017802 10 1 0 -0.766175 1.646319 0.035212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080734 0.000000 3 H 1.080370 1.803483 0.000000 4 C 3.011512 2.813703 4.091262 0.000000 5 H 4.091246 3.852276 5.170559 1.080358 0.000000 6 H 2.813857 2.241249 3.852406 1.080744 1.803478 7 C 1.335308 2.134831 2.126892 2.491037 3.480800 8 C 2.490835 2.801257 3.480670 1.335280 2.126868 9 H 2.111676 3.097611 2.478232 3.405492 4.289167 10 H 3.405307 3.860755 4.289067 2.111602 2.478108 6 7 8 9 10 6 H 0.000000 7 C 2.801610 0.000000 8 C 2.134805 1.468299 0.000000 9 H 3.861064 1.094554 2.162995 0.000000 10 H 3.097571 2.162881 1.094595 2.370261 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 -1.505702 -0.510625 -0.001896 2 1 0 -1.120417 -1.520318 -0.009765 3 1 0 -2.585236 -0.468310 0.001887 4 6 0 1.505808 -0.510502 0.001891 5 1 0 2.585321 -0.467952 -0.001988 6 1 0 1.120747 -1.520290 0.009806 7 6 0 -0.734214 0.579253 0.002518 8 6 0 0.734076 0.579169 -0.002494 9 1 0 -1.185198 1.576552 0.010115 10 1 0 1.184976 1.576550 -0.010170 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7066480 5.8638933 4.5698349 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03446 -0.94039 -0.80966 -0.67673 -0.62061 Alpha occ. eigenvalues -- -0.55080 -0.52090 -0.45603 -0.43939 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07396 0.16137 0.18989 0.21342 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23271 0.23405 Alpha virt. eigenvalues -- 0.24473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323743 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848478 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851741 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.323761 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851733 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848480 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.113684 0.000000 0.000000 0.000000 8 C 0.000000 4.113686 0.000000 0.000000 9 H 0.000000 0.000000 0.862338 0.000000 10 H 0.000000 0.000000 0.000000 0.862355 Mulliken charges: 1 1 C -0.323743 2 H 0.151522 3 H 0.148259 4 C -0.323761 5 H 0.148267 6 H 0.151520 7 C -0.113684 8 C -0.113686 9 H 0.137662 10 H 0.137645 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023963 4 C -0.023975 7 C 0.023978 8 C 0.023959 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0723 Z= -0.0001 Tot= 0.0723 N-N= 7.070086806765D+01 E-N=-1.145166622447D+02 KE=-1.311514619904D+01 1|1| IMPERIAL COLLEGE-CHWS-101|FOpt|RPM6|ZDO|C4H6|DK1814|27-Jan-2017|0 ||# opt pm6 geom=connectivity integral=grid=ultrafine||Title Card Requ ired||0,1|C,-3.326223983,-0.5988290928,-0.0044671757|H,-2.8808230323,- 1.5835045286,-0.0087059995|H,-4.4062744845,-0.6214917859,-0.0177480499 |C,-0.320607554,-0.4177034634,0.0472108334|H,0.7543180784,-0.310329628 6,0.0606054904|H,-0.6443049071,-1.44883233,0.0465036393|C,-2.621859379 5,0.5354297549,0.0149107744|C,-1.1563261689,0.6236185147,0.0332493681| H,-3.1320824195,1.5037858946,0.0178015195|H,-0.7661745997,1.646319265, 0.03521174||Version=EM64W-G09RevD.01|State=1-A|HF=0.0469139|RMSD=5.266 e-009|RMSF=2.235e-005|Dipole=-0.0017477,0.0283836,0.0000336|PG=C01 [X( C4H6)]||@ IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 27 10:28:10 2017.