Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1760. 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_ethene.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.44922 5.83188 -1.31754 H -2.09255 6.33628 -2.19119 H -3.51922 5.83189 -1.31754 C -1.2903 5.26299 -1.63717 H -1.17299 4.20292 -1.55125 H -0.47524 5.86539 -1.98024 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(1,4) 1.33 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 73.4381 estimate D2E/DX2 ! ! A3 A(3,1,4) 150.619 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -140.2889 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 39.7111 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -39.8821 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 140.1179 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449221 5.831878 -1.317542 2 1 0 -2.092548 6.336276 -2.191193 3 1 0 -3.519221 5.831891 -1.317542 4 6 0 -1.290297 5.262991 -1.637172 5 1 0 -1.172990 4.202917 -1.551251 6 1 0 -0.475238 5.865388 -1.980240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.330000 1.449995 2.322480 0.000000 5 H 2.082523 2.409634 2.865829 1.070000 0.000000 6 H 2.082523 1.697624 3.115465 1.070000 1.853294 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 0.686469 -0.018221 -0.112420 2 1 0 0.401763 0.867897 0.415441 3 1 0 1.656123 -0.331680 0.213791 4 6 0 -0.638812 -0.050150 -0.005128 5 1 0 -1.136690 -0.974356 0.201901 6 1 0 -1.207137 0.848368 -0.125841 --------------------------------------------------------------------- Rotational constants (GHZ): 169.6413957 30.3363316 26.8263850 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.9588554780 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= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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) = 0.139077169707 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 1.0200 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05162 -0.74206 -0.59749 -0.53950 -0.43792 Alpha occ. eigenvalues -- -0.35232 Alpha virt. eigenvalues -- 0.02611 0.17133 0.20622 0.21785 0.23452 Alpha virt. eigenvalues -- 0.24054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.429295 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.810441 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.809195 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.223593 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860041 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867435 Mulliken charges: 1 1 C -0.429295 2 H 0.189559 3 H 0.190805 4 C -0.223593 5 H 0.139959 6 H 0.132565 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048932 4 C 0.048932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4766 Y= 0.5598 Z= 1.1817 Tot= 1.3917 N-N= 2.795885547801D+01 E-N=-4.123139451788D+01 KE=-6.966322932690D+00 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 -0.017439582 0.002510187 -0.041802854 2 1 -0.043277171 0.103388883 -0.039820165 3 1 0.010154159 -0.014124263 0.027224718 4 6 0.022757138 -0.079804297 0.049649414 5 1 0.014563572 -0.008703557 0.007487780 6 1 0.013241884 -0.003266953 -0.002738894 ------------------------------------------------------------------- Cartesian Forces: Max 0.103388883 RMS 0.038829143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.129143532 RMS 0.050326553 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.59506 R4 0.00000 0.00000 0.00000 0.37230 R5 0.00000 0.00000 0.00000 0.00000 0.37230 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.03015 D2 0.00000 0.00000 0.03015 D3 0.00000 0.00000 0.00000 0.03015 D4 0.00000 0.00000 0.00000 0.00000 0.03015 ITU= 0 Eigenvalues --- 0.03015 0.03015 0.04594 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.59506 RFO step: Lambda=-1.29119821D-01 EMin= 3.01472146D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.12316577 RMS(Int)= 0.01917913 Iteration 2 RMS(Cart)= 0.02286004 RMS(Int)= 0.00131033 Iteration 3 RMS(Cart)= 0.00059901 RMS(Int)= 0.00119812 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00119812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.06682 0.00000 0.07120 0.07120 2.09321 R2 2.02201 -0.01015 0.00000 -0.01082 -0.01082 2.01119 R3 2.51334 0.07024 0.00000 0.05182 0.05182 2.56516 R4 2.02201 0.01082 0.00000 0.01153 0.01153 2.03354 R5 2.02201 0.00913 0.00000 0.00972 0.00972 2.03173 A1 1.91063 -0.07414 0.00000 -0.11150 -0.11468 1.79596 A2 1.28174 0.12914 0.00000 0.26055 0.25772 1.53946 A3 2.62880 0.00120 0.00000 0.00252 0.00143 2.63022 A4 2.09440 0.00730 0.00000 0.01348 0.01331 2.10771 A5 2.09440 0.00690 0.00000 0.01274 0.01257 2.10697 A6 2.09440 -0.01419 0.00000 -0.02622 -0.02639 2.06800 D1 -2.44850 -0.04687 0.00000 -0.14587 -0.14660 -2.59511 D2 0.69309 -0.03646 0.00000 -0.11094 -0.11168 0.58141 D3 -0.69607 0.02818 0.00000 0.08319 0.08392 -0.61215 D4 2.44552 0.03860 0.00000 0.11811 0.11884 2.56436 Item Value Threshold Converged? Maximum Force 0.129144 0.000450 NO RMS Force 0.050327 0.000300 NO Maximum Displacement 0.375348 0.001800 NO RMS Displacement 0.139737 0.001200 NO Predicted change in Energy=-5.987602D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.444369 5.821248 -1.363442 2 1 0 -2.233168 6.534902 -2.183833 3 1 0 -3.507986 5.806980 -1.328852 4 6 0 -1.260803 5.217492 -1.641369 5 1 0 -1.131808 4.160716 -1.484592 6 1 0 -0.421381 5.790002 -1.992853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107678 0.000000 3 H 1.064275 1.698830 0.000000 4 C 1.357422 1.724914 2.344141 0.000000 5 H 2.120108 2.709001 2.894938 1.076101 0.000000 6 H 2.118871 1.968228 3.157264 1.075145 1.848677 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 0.685316 -0.044597 -0.102397 2 1 0 0.692636 0.974068 0.332594 3 1 0 1.636200 -0.430352 0.179904 4 6 0 -0.667755 -0.034810 0.005747 5 1 0 -1.212442 -0.946001 0.181932 6 1 0 -1.221760 0.878727 -0.114528 --------------------------------------------------------------------- Rotational constants (GHZ): 160.5903914 28.9467874 25.2453307 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5672457171 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= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999575 0.013267 -0.008053 0.024682 Ang= 3.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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) = 0.873501794122E-01 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0126 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 0.036134995 0.004286411 -0.077220317 2 1 -0.024982074 0.050494651 0.007090905 3 1 0.007287283 -0.018873229 0.025306822 4 6 -0.031184227 -0.030210306 0.040669685 5 1 0.009581201 -0.002012769 0.006833623 6 1 0.003162821 -0.003684759 -0.002680718 ------------------------------------------------------------------- Cartesian Forces: Max 0.077220317 RMS 0.029129386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071126793 RMS 0.026306449 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.17D-02 DEPred=-5.99D-02 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 5.0454D-01 1.1378D+00 Trust test= 8.64D-01 RLast= 3.79D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.39317 R2 0.00057 0.37188 R3 0.06189 -0.00269 0.73455 R4 0.00274 0.00015 0.00888 0.37265 R5 0.00512 -0.00012 0.01253 0.00072 0.37340 A1 -0.03345 0.00130 -0.07694 -0.00477 -0.00687 A2 0.01781 0.00219 0.06996 0.00205 0.00541 A3 0.03772 -0.00334 0.06791 0.00570 0.00660 A4 -0.00092 0.00028 0.00032 -0.00017 -0.00004 A5 0.00352 -0.00013 0.00816 0.00050 0.00073 A6 -0.00226 -0.00019 -0.00794 -0.00028 -0.00063 D1 -0.01028 0.00051 -0.02252 -0.00149 -0.00204 D2 -0.00557 0.00019 -0.01310 -0.00079 -0.00116 D3 0.00873 -0.00055 0.01800 0.00128 0.00167 D4 0.01344 -0.00087 0.02742 0.00198 0.00255 A1 A2 A3 A4 A5 A1 0.20237 A2 -0.03721 0.16852 A3 -0.03825 0.04931 0.18432 A4 -0.00006 -0.00197 0.00137 0.15983 A5 -0.00449 0.00388 0.00410 0.00000 0.16048 A6 0.00425 -0.00144 -0.00533 0.00019 -0.00044 D1 0.01245 -0.01187 -0.01063 -0.00010 -0.00132 D2 0.00720 -0.00608 -0.00665 0.00001 -0.00076 D3 -0.01001 0.01052 0.00791 0.00016 0.00107 D4 -0.01526 0.01631 0.01188 0.00027 0.00163 A6 D1 D2 D3 D4 A6 0.16021 D1 0.00134 0.03377 D2 0.00070 0.00212 0.03137 D3 -0.00117 -0.00287 -0.00172 0.03239 D4 -0.00181 -0.00437 -0.00262 0.00339 0.03529 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02997 0.03030 0.04819 0.13079 0.16000 Eigenvalues --- 0.16000 0.23245 0.37175 0.37230 0.37230 Eigenvalues --- 0.39011 0.78425 RFO step: Lambda=-7.08429572D-02 EMin= 2.99671396D-02 Quartic linear search produced a step of 1.60953. Iteration 1 RMS(Cart)= 0.15867960 RMS(Int)= 0.16886501 Iteration 2 RMS(Cart)= 0.12125145 RMS(Int)= 0.06200506 Iteration 3 RMS(Cart)= 0.06068233 RMS(Int)= 0.00501750 Iteration 4 RMS(Cart)= 0.00449172 RMS(Int)= 0.00097743 Iteration 5 RMS(Cart)= 0.00000664 RMS(Int)= 0.00097740 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09321 0.02252 0.11460 -0.05900 0.05560 2.14880 R2 2.01119 -0.00621 -0.01741 -0.00576 -0.02317 1.98802 R3 2.56516 -0.00928 0.08341 -0.16088 -0.07747 2.48768 R4 2.03354 0.00412 0.01856 -0.00705 0.01151 2.04505 R5 2.03173 0.00138 0.01565 -0.01700 -0.00135 2.03038 A1 1.79596 -0.02933 -0.18458 0.13480 -0.05151 1.74444 A2 1.53946 0.07113 0.41482 0.17899 0.59212 2.13158 A3 2.63022 -0.02712 0.00230 -0.25817 -0.25754 2.37268 A4 2.10771 0.00567 0.02143 0.02303 0.04310 2.15081 A5 2.10697 0.00210 0.02023 -0.01130 0.00757 2.11454 A6 2.06800 -0.00793 -0.04248 -0.01282 -0.05667 2.01133 D1 -2.59511 -0.03443 -0.23596 -0.31634 -0.55240 3.13568 D2 0.58141 -0.02866 -0.17975 -0.27901 -0.45900 0.12241 D3 -0.61215 0.01894 0.13507 0.13020 0.26551 -0.34664 D4 2.56436 0.02471 0.19128 0.16753 0.35891 2.92328 Item Value Threshold Converged? Maximum Force 0.071127 0.000450 NO RMS Force 0.026306 0.000300 NO Maximum Displacement 0.701159 0.001800 NO RMS Displacement 0.316119 0.001200 NO Predicted change in Energy=-4.883019D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.372935 5.857542 -1.576463 2 1 0 -2.471200 6.905939 -2.005645 3 1 0 -3.385511 5.642081 -1.389381 4 6 0 -1.260507 5.160965 -1.677753 5 1 0 -1.145657 4.164493 -1.271561 6 1 0 -0.363706 5.600320 -2.074138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.137097 0.000000 3 H 1.052014 1.677225 0.000000 4 C 1.316425 2.149005 2.197788 0.000000 5 H 2.113195 3.132327 2.685907 1.082192 0.000000 6 H 2.085868 2.480094 3.098700 1.074433 1.821312 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 0.643353 -0.032596 -0.037289 2 1 0 1.274797 0.910991 0.025256 3 1 0 1.388768 -0.760216 0.109885 4 6 0 -0.671451 -0.000222 0.019428 5 1 0 -1.289791 -0.886121 -0.043635 6 1 0 -1.205186 0.932258 0.015657 --------------------------------------------------------------------- Rotational constants (GHZ): 161.4988202 29.4941172 25.0207713 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5015604006 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= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998309 -0.018681 -0.006901 0.054612 Ang= -6.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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) = 0.332621410880E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 1.0048 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 -0.012083194 0.038781695 -0.034785010 2 1 0.010276765 -0.015283970 0.009811456 3 1 -0.005927173 -0.016343135 0.015867203 4 6 0.001454996 -0.004173265 0.014323168 5 1 0.000494375 -0.001656028 -0.004072355 6 1 0.005784230 -0.001325297 -0.001144461 ------------------------------------------------------------------- Cartesian Forces: Max 0.038781695 RMS 0.015147928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018683028 RMS 0.009287032 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.41D-02 DEPred=-4.88D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.07D+00 DXNew= 8.4853D-01 3.2166D+00 Trust test= 1.11D+00 RLast= 1.07D+00 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.39989 R2 -0.00526 0.37502 R3 0.05039 0.00169 0.73786 R4 0.00254 -0.00025 0.00754 0.37248 R5 0.00231 0.00080 0.01293 0.00035 0.37338 A1 -0.04157 0.00791 -0.06431 -0.00465 -0.00380 A2 0.01462 -0.00482 0.04687 -0.00081 -0.00098 A3 0.03367 -0.00126 0.07064 0.00539 0.00717 A4 -0.00029 -0.00045 -0.00128 -0.00025 -0.00045 A5 0.00119 0.00055 0.00822 0.00017 0.00064 A6 -0.00061 -0.00006 -0.00623 0.00014 -0.00010 D1 -0.01625 0.00525 -0.01359 -0.00143 0.00011 D2 -0.00971 0.00353 -0.00675 -0.00074 0.00038 D3 0.00767 -0.00140 0.01463 0.00078 0.00071 D4 0.01421 -0.00312 0.02148 0.00147 0.00097 A1 A2 A3 A4 A5 A1 0.21209 A2 -0.03556 0.12015 A3 -0.03368 0.04390 0.18568 A4 -0.00087 -0.00317 0.00086 0.15987 A5 -0.00198 -0.00188 0.00449 -0.00034 0.16034 A6 0.00261 0.00569 -0.00516 0.00048 0.00007 D1 0.01957 -0.01128 -0.00736 -0.00070 0.00044 D2 0.01215 -0.00540 -0.00435 -0.00040 0.00050 D3 -0.00913 0.00197 0.00721 -0.00010 0.00019 D4 -0.01655 0.00786 0.01023 0.00019 0.00025 A6 D1 D2 D3 D4 A6 0.15936 D1 0.00023 0.03898 D2 -0.00011 0.00575 0.03389 D3 0.00001 -0.00234 -0.00130 0.03091 D4 -0.00034 -0.00542 -0.00330 0.00181 0.03407 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03007 0.03061 0.04074 0.10562 0.16000 Eigenvalues --- 0.16080 0.22614 0.37223 0.37230 0.37435 Eigenvalues --- 0.40531 0.77221 RFO step: Lambda=-8.39390188D-03 EMin= 3.00650251D-02 Quartic linear search produced a step of 0.11101. Iteration 1 RMS(Cart)= 0.05912399 RMS(Int)= 0.02364017 Iteration 2 RMS(Cart)= 0.01533411 RMS(Int)= 0.00609263 Iteration 3 RMS(Cart)= 0.00031157 RMS(Int)= 0.00608515 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00608515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14880 -0.01868 0.00617 -0.05386 -0.04769 2.10112 R2 1.98802 0.01187 -0.00257 0.03545 0.03288 2.02089 R3 2.48768 0.00962 -0.00860 0.02578 0.01718 2.50487 R4 2.04505 0.00005 0.00128 -0.00006 0.00122 2.04626 R5 2.03038 0.00471 -0.00015 0.01431 0.01417 2.04455 A1 1.74444 0.01648 -0.00572 0.11492 0.09567 1.84011 A2 2.13158 0.00059 0.06573 -0.00671 0.04548 2.17707 A3 2.37268 -0.01552 -0.02859 -0.06465 -0.10677 2.26591 A4 2.15081 0.00016 0.00478 0.00101 0.00440 2.15520 A5 2.11454 0.00398 0.00084 0.02942 0.02886 2.14339 A6 2.01133 -0.00373 -0.00629 -0.01944 -0.02713 1.98419 D1 3.13568 -0.00187 -0.06132 0.00013 -0.06125 3.07443 D2 0.12241 -0.00558 -0.05095 -0.10632 -0.15737 -0.03496 D3 -0.34664 0.00909 0.02947 0.23277 0.26234 -0.08430 D4 2.92328 0.00537 0.03984 0.12632 0.16622 3.08950 Item Value Threshold Converged? Maximum Force 0.018683 0.000450 NO RMS Force 0.009287 0.000300 NO Maximum Displacement 0.144469 0.001800 NO RMS Displacement 0.062102 0.001200 NO Predicted change in Energy=-5.112190D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385288 5.879779 -1.652913 2 1 0 -2.481483 6.932669 -1.997016 3 1 0 -3.366441 5.592076 -1.339537 4 6 0 -1.260266 5.179066 -1.670984 5 1 0 -1.175633 4.174654 -1.275348 6 1 0 -0.330404 5.573095 -2.059143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111862 0.000000 3 H 1.069411 1.735690 0.000000 4 C 1.325518 2.161664 2.171729 0.000000 5 H 2.124447 3.135713 2.610144 1.082836 0.000000 6 H 2.116985 2.545474 3.120211 1.081929 1.812287 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 0.654246 -0.012111 -0.001901 2 1 0 1.295858 0.895639 -0.025607 3 1 0 1.331928 -0.838854 0.027785 4 6 0 -0.671205 -0.000223 0.004107 5 1 0 -1.276852 -0.897068 -0.033237 6 1 0 -1.249178 0.914288 0.017821 --------------------------------------------------------------------- Rotational constants (GHZ): 159.1436705 29.3115660 24.7600315 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4518604852 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= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002478 0.000540 0.000725 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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) = 0.269754089304E-01 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 1.0039 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 -0.002711082 0.020843807 -0.008204247 2 1 0.007243034 -0.011843548 0.001150966 3 1 -0.000460718 -0.009790109 0.005342735 4 6 -0.004061812 0.001392045 0.003235461 5 1 -0.000411345 -0.000129481 -0.002324113 6 1 0.000401923 -0.000472713 0.000799199 ------------------------------------------------------------------- Cartesian Forces: Max 0.020843807 RMS 0.006925391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012198224 RMS 0.005220247 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.29D-03 DEPred=-5.11D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 1.4270D+00 1.1736D+00 Trust test= 1.23D+00 RLast= 3.91D-01 DXMaxT set to 1.17D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36636 R2 0.01256 0.36751 R3 0.05526 0.00555 0.75848 R4 0.00180 0.00063 0.00926 0.37259 R5 0.00727 0.00015 0.01876 0.00095 0.37466 A1 -0.01396 -0.00687 -0.06870 -0.00408 -0.00801 A2 0.01231 -0.00176 0.05328 -0.00040 0.00123 A3 0.00462 0.01362 0.07302 0.00462 0.01091 A4 0.00028 -0.00061 -0.00090 -0.00020 -0.00039 A5 0.00670 -0.00135 0.01082 0.00054 0.00087 A6 -0.00484 0.00102 -0.00946 -0.00024 -0.00065 D1 -0.01671 0.00368 -0.01954 -0.00190 -0.00166 D2 -0.01378 0.00302 -0.01498 -0.00150 -0.00173 D3 0.01583 -0.00294 0.02270 0.00166 0.00234 D4 0.01875 -0.00359 0.02725 0.00206 0.00228 A1 A2 A3 A4 A5 A1 0.18937 A2 -0.03377 0.12172 A3 -0.00973 0.04138 0.16067 A4 -0.00134 -0.00300 0.00131 0.15987 A5 -0.00658 -0.00053 0.00897 -0.00036 0.15998 A6 0.00616 0.00430 -0.00849 0.00047 0.00016 D1 0.02006 -0.01303 -0.00725 -0.00082 -0.00044 D2 0.01566 -0.00819 -0.00712 -0.00053 -0.00024 D3 -0.01601 0.00517 0.01348 -0.00004 0.00032 D4 -0.02040 0.01001 0.01361 0.00026 0.00052 A6 D1 D2 D3 D4 A6 0.15952 D1 0.00126 0.04066 D2 0.00097 0.00818 0.03705 D3 -0.00063 -0.00484 -0.00414 0.03294 D4 -0.00092 -0.00717 -0.00542 0.00349 0.03540 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02793 0.03073 0.04154 0.09711 0.15989 Eigenvalues --- 0.16006 0.20382 0.35287 0.37225 0.37242 Eigenvalues --- 0.37882 0.79343 RFO step: Lambda=-1.01677945D-03 EMin= 2.79302839D-02 Quartic linear search produced a step of 0.43806. Iteration 1 RMS(Cart)= 0.03834102 RMS(Int)= 0.00394481 Iteration 2 RMS(Cart)= 0.00246207 RMS(Int)= 0.00252603 Iteration 3 RMS(Cart)= 0.00000717 RMS(Int)= 0.00252601 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00252601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10112 -0.01220 -0.02089 -0.01947 -0.04036 2.06075 R2 2.02089 0.00462 0.01440 0.00522 0.01962 2.04052 R3 2.50487 -0.00390 0.00753 -0.00378 0.00375 2.50861 R4 2.04626 -0.00076 0.00053 -0.00175 -0.00122 2.04505 R5 2.04455 -0.00011 0.00621 -0.00359 0.00262 2.04717 A1 1.84011 0.01137 0.04191 0.03241 0.06871 1.90882 A2 2.17707 -0.00255 0.01992 -0.00578 0.00855 2.18561 A3 2.26591 -0.00882 -0.04677 -0.02712 -0.07950 2.18641 A4 2.15520 -0.00023 0.00193 -0.00186 -0.00061 2.15459 A5 2.14339 0.00091 0.01264 0.00085 0.01282 2.15621 A6 1.98419 -0.00065 -0.01189 0.00075 -0.01181 1.97238 D1 3.07443 0.00176 -0.02683 0.04328 0.01661 3.09104 D2 -0.03496 0.00041 -0.06894 0.05407 -0.01471 -0.04967 D3 -0.08430 0.00205 0.11492 0.00027 0.11503 0.03073 D4 3.08950 0.00070 0.07282 0.01106 0.08371 -3.10997 Item Value Threshold Converged? Maximum Force 0.012198 0.000450 NO RMS Force 0.005220 0.000300 NO Maximum Displacement 0.073170 0.001800 NO RMS Displacement 0.039255 0.001200 NO Predicted change in Energy=-1.261793D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.390420 5.897830 -1.682378 2 1 0 -2.479276 6.933089 -2.013348 3 1 0 -3.342699 5.560882 -1.300817 4 6 0 -1.266392 5.191666 -1.670073 5 1 0 -1.202012 4.179371 -1.292911 6 1 0 -0.318716 5.568501 -2.035413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090504 0.000000 3 H 1.079795 1.770918 0.000000 4 C 1.327500 2.149762 2.140962 0.000000 5 H 2.125347 3.119839 2.547779 1.082191 0.000000 6 H 2.127216 2.555505 3.111939 1.083313 1.805880 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 0.660101 -0.001664 0.009687 2 1 0 1.290901 0.887173 -0.025774 3 1 0 1.282389 -0.883704 -0.017169 4 6 0 -0.667358 0.000567 -0.000635 5 1 0 -1.265319 -0.901371 -0.010008 6 1 0 -1.264429 0.904487 -0.001358 --------------------------------------------------------------------- Rotational constants (GHZ): 156.6757983 29.4906330 24.8238969 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4690053077 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= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000076 0.000028 0.000916 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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) = 0.255588137280E-01 A.U. after 10 cycles NFock= 10 Conv=0.58D-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 -0.000811757 0.007487449 0.003870535 2 1 0.003910757 -0.004645661 -0.001897605 3 1 0.000264636 -0.004435302 -0.000478803 4 6 -0.002087233 0.001664610 -0.000942588 5 1 -0.000298298 0.000104246 -0.000665265 6 1 -0.000978105 -0.000175341 0.000113726 ------------------------------------------------------------------- Cartesian Forces: Max 0.007487449 RMS 0.002805836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005525509 RMS 0.002461114 Search for a local minimum. Step number 5 out of a maximum of 25 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= -1.42D-03 DEPred=-1.26D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 1.9737D+00 5.5468D-01 Trust test= 1.12D+00 RLast= 1.85D-01 DXMaxT set to 1.17D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.33679 R2 0.02220 0.36506 R3 0.03830 0.01384 0.75969 R4 -0.00019 0.00139 0.00859 0.37247 R5 0.00438 0.00206 0.02093 0.00092 0.37572 A1 0.01354 -0.01658 -0.05583 -0.00236 -0.00633 A2 -0.00558 0.00670 0.05326 -0.00114 0.00305 A3 -0.01991 0.02164 0.05901 0.00297 0.00853 A4 -0.00058 -0.00028 -0.00121 -0.00025 -0.00041 A5 0.00651 -0.00062 0.01335 0.00065 0.00177 A6 -0.00551 0.00078 -0.01168 -0.00037 -0.00136 D1 -0.00671 -0.00126 -0.02036 -0.00152 -0.00298 D2 -0.00706 -0.00084 -0.01768 -0.00133 -0.00336 D3 0.01198 0.00055 0.02925 0.00179 0.00502 D4 0.01163 0.00098 0.03193 0.00198 0.00463 A1 A2 A3 A4 A5 A1 0.16448 A2 -0.01968 0.12010 A3 0.01310 0.02653 0.14030 A4 -0.00060 -0.00334 0.00060 0.15985 A5 -0.00708 0.00178 0.00882 -0.00032 0.16060 A6 0.00727 0.00217 -0.00905 0.00042 -0.00029 D1 0.01241 -0.01293 0.00105 -0.00065 -0.00194 D2 0.01109 -0.01014 -0.00155 -0.00045 -0.00176 D3 -0.01464 0.01079 0.01030 0.00000 0.00238 D4 -0.01597 0.01358 0.00770 0.00021 0.00255 A6 D1 D2 D3 D4 A6 0.15981 D1 0.00259 0.04113 D2 0.00222 0.00978 0.03941 D3 -0.00219 -0.00866 -0.00843 0.03929 D4 -0.00256 -0.00986 -0.00895 0.00937 0.04044 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03029 0.03060 0.05281 0.09597 0.15264 Eigenvalues --- 0.16005 0.17044 0.33096 0.37224 0.37258 Eigenvalues --- 0.37767 0.78371 RFO step: Lambda=-3.56667934D-04 EMin= 3.02872173D-02 Quartic linear search produced a step of 0.20269. Iteration 1 RMS(Cart)= 0.01273373 RMS(Int)= 0.00023796 Iteration 2 RMS(Cart)= 0.00017252 RMS(Int)= 0.00015479 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06075 -0.00415 -0.00818 -0.00602 -0.01421 2.04655 R2 2.04052 0.00098 0.00398 0.00249 0.00647 2.04699 R3 2.50861 -0.00371 0.00076 0.00130 0.00206 2.51067 R4 2.04505 -0.00035 -0.00025 -0.00017 -0.00042 2.04463 R5 2.04717 -0.00095 0.00053 -0.00145 -0.00092 2.04624 A1 1.90882 0.00553 0.01393 0.01835 0.03194 1.94076 A2 2.18561 -0.00299 0.00173 -0.01136 -0.00997 2.17564 A3 2.18641 -0.00235 -0.01611 -0.00411 -0.02056 2.16585 A4 2.15459 -0.00003 -0.00012 0.00007 -0.00013 2.15447 A5 2.15621 -0.00024 0.00260 -0.00034 0.00219 2.15840 A6 1.97238 0.00027 -0.00239 0.00028 -0.00219 1.97019 D1 3.09104 0.00228 0.00337 0.03172 0.03509 3.12613 D2 -0.04967 0.00160 -0.00298 0.01875 0.01578 -0.03389 D3 0.03073 -0.00120 0.02331 -0.01898 0.00433 0.03506 D4 -3.10997 -0.00188 0.01697 -0.03194 -0.01498 -3.12496 Item Value Threshold Converged? Maximum Force 0.005526 0.000450 NO RMS Force 0.002461 0.000300 NO Maximum Displacement 0.024471 0.001800 NO RMS Displacement 0.012745 0.001200 NO Predicted change in Energy=-2.226051D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.391578 5.906832 -1.676318 2 1 0 -2.470685 6.929593 -2.023540 3 1 0 -3.340114 5.547933 -1.295746 4 6 0 -1.268191 5.197593 -1.665004 5 1 0 -1.208748 4.180607 -1.300493 6 1 0 -0.320199 5.568782 -2.033841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082986 0.000000 3 H 1.083219 1.787337 0.000000 4 C 1.328588 2.138776 2.133531 0.000000 5 H 2.126073 3.110017 2.532256 1.081971 0.000000 6 H 2.129017 2.544898 3.108875 1.082826 1.803981 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 0.662612 0.000621 0.006218 2 1 0 1.278394 0.891318 -0.011963 3 1 0 1.270134 -0.895999 -0.012579 4 6 0 -0.665946 0.000354 -0.002672 5 1 0 -1.262072 -0.902571 0.001979 6 1 0 -1.266449 0.901404 0.001287 --------------------------------------------------------------------- Rotational constants (GHZ): 155.4804360 29.5785777 24.8528225 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4774671246 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= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000069 -0.000043 -0.000332 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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) = 0.252468660234E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-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 0.000194988 0.001382523 0.003709684 2 1 0.002087699 -0.001212317 -0.001409433 3 1 0.001001309 -0.001858205 -0.000944785 4 6 -0.002375099 0.001205023 -0.001959262 5 1 -0.000127380 0.000301808 0.000221148 6 1 -0.000781517 0.000181168 0.000382648 ------------------------------------------------------------------- Cartesian Forces: Max 0.003709684 RMS 0.001504662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003689427 RMS 0.001478202 Search for a local minimum. Step number 6 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 DE= -3.12D-04 DEPred=-2.23D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 5.94D-02 DXNew= 1.9737D+00 1.7809D-01 Trust test= 1.40D+00 RLast= 5.94D-02 DXMaxT set to 1.17D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34321 R2 0.00867 0.37470 R3 -0.00083 0.02576 0.73454 R4 -0.00182 0.00143 0.00579 0.37227 R5 -0.00301 0.00387 0.01453 0.00031 0.37410 A1 0.03285 -0.01392 -0.01149 0.00054 0.00259 A2 -0.02109 0.00778 0.03010 -0.00296 -0.00228 A3 -0.01970 0.01531 0.03588 0.00184 0.00398 A4 0.00003 -0.00076 -0.00191 -0.00026 -0.00056 A5 0.00062 0.00192 0.01241 0.00035 0.00131 A6 -0.00062 -0.00133 -0.01084 -0.00013 -0.00098 D1 -0.00401 0.00240 -0.00205 -0.00049 0.00092 D2 0.00511 -0.00359 -0.00642 -0.00027 -0.00056 D3 -0.00373 0.00596 0.02173 0.00074 0.00277 D4 0.00539 -0.00003 0.01736 0.00096 0.00129 A1 A2 A3 A4 A5 A1 0.12051 A2 0.00450 0.10554 A3 0.02681 0.01657 0.13863 A4 -0.00080 -0.00358 0.00084 0.15986 A5 -0.00249 -0.00047 0.00559 -0.00048 0.16084 A6 0.00326 0.00415 -0.00633 0.00054 -0.00048 D1 0.00046 -0.00376 0.00396 -0.00069 0.00054 D2 -0.00396 -0.00132 0.00588 -0.00020 -0.00093 D3 0.00041 0.00280 0.00138 -0.00040 0.00231 D4 -0.00401 0.00524 0.00330 0.00009 0.00083 A6 D1 D2 D3 D4 A6 0.15997 D1 0.00052 0.03727 D2 0.00151 0.00337 0.03463 D3 -0.00208 -0.00141 -0.00461 0.03725 D4 -0.00109 -0.00516 -0.00349 0.00391 0.03572 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02970 0.03543 0.04543 0.09425 0.10637 Eigenvalues --- 0.16008 0.16185 0.34936 0.37225 0.37255 Eigenvalues --- 0.37712 0.74105 RFO step: Lambda=-1.10915956D-04 EMin= 2.97013171D-02 Quartic linear search produced a step of 0.69572. Iteration 1 RMS(Cart)= 0.01175246 RMS(Int)= 0.00025171 Iteration 2 RMS(Cart)= 0.00017555 RMS(Int)= 0.00012570 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04655 -0.00085 -0.00988 0.00227 -0.00761 2.03894 R2 2.04699 -0.00059 0.00450 -0.00314 0.00136 2.04835 R3 2.51067 -0.00369 0.00143 -0.00344 -0.00201 2.50866 R4 2.04463 -0.00022 -0.00029 -0.00030 -0.00059 2.04404 R5 2.04624 -0.00075 -0.00064 -0.00130 -0.00194 2.04430 A1 1.94076 0.00285 0.02222 0.00773 0.02968 1.97044 A2 2.17564 -0.00193 -0.00693 -0.00960 -0.01680 2.15884 A3 2.16585 -0.00085 -0.01431 0.00259 -0.01198 2.15387 A4 2.15447 0.00004 -0.00009 0.00034 0.00016 2.15462 A5 2.15840 -0.00043 0.00152 -0.00246 -0.00102 2.15737 A6 1.97019 0.00040 -0.00152 0.00261 0.00099 1.97119 D1 3.12613 0.00081 0.02441 -0.01030 0.01412 3.14024 D2 -0.03389 0.00125 0.01098 0.02466 0.03564 0.00175 D3 0.03506 -0.00128 0.00301 -0.03005 -0.02704 0.00802 D4 -3.12496 -0.00084 -0.01042 0.00491 -0.00551 -3.13047 Item Value Threshold Converged? Maximum Force 0.003689 0.000450 NO RMS Force 0.001478 0.000300 NO Maximum Displacement 0.025430 0.001800 NO RMS Displacement 0.011779 0.001200 NO Predicted change in Energy=-1.202142D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.392882 5.912051 -1.667798 2 1 0 -2.457229 6.926032 -2.030918 3 1 0 -3.338596 5.537311 -1.293471 4 6 0 -1.272941 5.199269 -1.668448 5 1 0 -1.212616 4.183263 -1.302283 6 1 0 -0.325252 5.573413 -2.032022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078959 0.000000 3 H 1.083940 1.802549 0.000000 4 C 1.327527 2.125001 2.126455 0.000000 5 H 2.124932 3.098830 2.520578 1.081658 0.000000 6 H 2.126600 2.524857 3.102741 1.081797 1.803455 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 0.663741 0.001154 0.001111 2 1 0 1.261451 0.899427 -0.000549 3 1 0 1.261391 -0.903117 -0.004961 4 6 0 -0.663784 -0.000074 0.000296 5 1 0 -1.259181 -0.903117 0.000751 6 1 0 -1.263404 0.900328 -0.003683 --------------------------------------------------------------------- Rotational constants (GHZ): 154.2529258 29.7493682 24.9396384 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4963351380 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= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000016 -0.000480 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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) = 0.251211545310E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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 -0.000527911 -0.001366466 0.001366889 2 1 0.000081378 0.001115329 -0.000598271 3 1 0.000831481 0.000128402 -0.000677551 4 6 -0.000139497 0.000135029 0.000125922 5 1 -0.000013867 -0.000045247 0.000011912 6 1 -0.000231584 0.000032952 -0.000228901 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366889 RMS 0.000621503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001244653 RMS 0.000460595 Search for a local minimum. Step number 7 out of a maximum of 25 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 7 DE= -1.26D-04 DEPred=-1.20D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.01D-02 DXNew= 1.9737D+00 1.8019D-01 Trust test= 1.05D+00 RLast= 6.01D-02 DXMaxT set to 1.17D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35709 R2 0.00376 0.37387 R3 0.02143 0.00791 0.71962 R4 0.00008 0.00027 0.00615 0.37239 R5 0.00163 0.00002 0.01057 0.00036 0.37328 A1 0.02271 -0.00489 -0.01103 -0.00004 0.00330 A2 -0.01114 -0.00080 0.02362 -0.00280 -0.00389 A3 -0.02075 0.01526 0.04081 0.00210 0.00479 A4 0.00130 -0.00111 -0.00045 -0.00012 -0.00024 A5 0.00193 -0.00001 0.00738 0.00016 0.00021 A6 -0.00251 0.00064 -0.00719 -0.00004 -0.00021 D1 -0.00562 0.00489 0.00109 -0.00048 0.00120 D2 -0.00483 0.00358 -0.00217 -0.00054 0.00046 D3 0.00556 -0.00173 0.01248 0.00070 0.00065 D4 0.00634 -0.00304 0.00922 0.00063 -0.00009 A1 A2 A3 A4 A5 A1 0.11587 A2 0.00613 0.10293 A3 0.02970 0.01710 0.13396 A4 -0.00220 -0.00278 0.00128 0.15990 A5 -0.00079 -0.00267 0.00610 -0.00042 0.15998 A6 0.00221 0.00571 -0.00690 0.00043 0.00025 D1 -0.00374 -0.00210 0.00633 -0.00110 0.00111 D2 -0.00254 -0.00008 0.00351 -0.00079 0.00085 D3 0.00043 -0.00037 0.00451 0.00005 -0.00007 D4 0.00162 0.00165 0.00169 0.00036 -0.00033 A6 D1 D2 D3 D4 A6 0.15939 D1 0.00021 0.03680 D2 0.00030 0.00322 0.03380 D3 -0.00025 -0.00090 -0.00176 0.03220 D4 -0.00016 -0.00432 -0.00133 0.00118 0.03432 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03084 0.03311 0.04070 0.08870 0.10294 Eigenvalues --- 0.16013 0.16112 0.36038 0.37227 0.37329 Eigenvalues --- 0.37480 0.72413 RFO step: Lambda=-1.69712988D-05 EMin= 3.08447127D-02 Quartic linear search produced a step of 0.05194. Iteration 1 RMS(Cart)= 0.00322423 RMS(Int)= 0.00002121 Iteration 2 RMS(Cart)= 0.00001522 RMS(Int)= 0.00001406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03894 0.00124 -0.00040 0.00434 0.00395 2.04288 R2 2.04835 -0.00100 0.00007 -0.00304 -0.00297 2.04538 R3 2.50866 -0.00039 -0.00010 -0.00021 -0.00032 2.50834 R4 2.04404 0.00005 -0.00003 0.00018 0.00015 2.04419 R5 2.04430 -0.00011 -0.00010 -0.00026 -0.00036 2.04394 A1 1.97044 0.00020 0.00154 -0.00087 0.00064 1.97108 A2 2.15884 -0.00020 -0.00087 -0.00086 -0.00176 2.15708 A3 2.15387 0.00000 -0.00062 0.00181 0.00116 2.15503 A4 2.15462 0.00010 0.00001 0.00063 0.00063 2.15525 A5 2.15737 -0.00023 -0.00005 -0.00156 -0.00162 2.15576 A6 1.97119 0.00013 0.00005 0.00094 0.00098 1.97217 D1 3.14024 0.00023 0.00073 0.00479 0.00553 -3.13742 D2 0.00175 0.00002 0.00185 -0.00199 -0.00014 0.00161 D3 0.00802 -0.00022 -0.00140 -0.00571 -0.00712 0.00091 D4 -3.13047 -0.00044 -0.00029 -0.01250 -0.01279 3.13993 Item Value Threshold Converged? Maximum Force 0.001245 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.006920 0.001800 NO RMS Displacement 0.003225 0.001200 NO Predicted change in Energy=-8.810698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.392530 5.912224 -1.664136 2 1 0 -2.456212 6.926968 -2.031431 3 1 0 -3.338749 5.536523 -1.296655 4 6 0 -1.272854 5.199344 -1.666280 5 1 0 -1.211882 4.182705 -1.301745 6 1 0 -0.327289 5.573576 -2.034694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081048 0.000000 3 H 1.082369 1.803359 0.000000 4 C 1.327358 2.125643 2.125614 0.000000 5 H 2.125205 3.100287 2.521192 1.081739 0.000000 6 H 2.125375 2.522696 3.100801 1.081606 1.803952 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 0.663615 0.000310 -0.000374 2 1 0 1.261537 0.900948 0.001626 3 1 0 1.260791 -0.902410 0.000491 4 6 0 -0.663743 0.000033 -0.000284 5 1 0 -1.260401 -0.902273 0.001481 6 1 0 -1.261158 0.901679 0.000350 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1430592 29.7609966 24.9448244 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4967726101 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= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000251 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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) = 0.251124629773E-01 A.U. after 9 cycles NFock= 9 Conv=0.28D-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 -0.000384257 -0.000451832 0.000026903 2 1 0.000136328 0.000295967 -0.000000507 3 1 0.000299392 0.000075886 -0.000024106 4 6 -0.000082993 -0.000042060 -0.000134703 5 1 0.000011261 0.000062870 0.000100369 6 1 0.000020268 0.000059169 0.000032043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451832 RMS 0.000182663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296257 RMS 0.000131286 Search for a local minimum. Step number 8 out of a maximum of 25 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= -8.69D-06 DEPred=-8.81D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 1.9737D+00 5.0033D-02 Trust test= 9.86D-01 RLast= 1.67D-02 DXMaxT set to 1.17D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.32867 R2 0.03045 0.34870 R3 0.03316 -0.00410 0.71692 R4 0.00060 -0.00008 0.00585 0.37252 R5 0.00290 -0.00168 0.01109 0.00014 0.37397 A1 0.01564 0.00270 -0.00504 0.00048 0.00437 A2 0.00018 -0.01207 0.01717 -0.00282 -0.00511 A3 -0.02014 0.01392 0.03757 0.00168 0.00390 A4 -0.00058 0.00076 0.00050 0.00001 -0.00019 A5 0.00706 -0.00515 0.00549 -0.00002 0.00023 A6 -0.00638 0.00434 -0.00592 -0.00001 -0.00018 D1 -0.00203 0.00339 -0.00145 0.00053 -0.00089 D2 -0.00457 0.00397 -0.00374 -0.00042 -0.00043 D3 0.01061 -0.00718 0.01172 0.00050 0.00125 D4 0.00806 -0.00659 0.00943 -0.00046 0.00171 A1 A2 A3 A4 A5 A1 0.11350 A2 0.01127 0.09798 A3 0.02855 0.01474 0.13545 A4 -0.00243 -0.00179 0.00096 0.15985 A5 0.00100 -0.00519 0.00546 -0.00009 0.15910 A6 0.00067 0.00735 -0.00623 0.00011 0.00091 D1 -0.00263 -0.00065 0.00602 -0.00030 -0.00018 D2 -0.00400 0.00038 0.00521 -0.00084 0.00052 D3 0.00343 -0.00278 0.00248 0.00048 -0.00071 D4 0.00207 -0.00175 0.00167 -0.00005 -0.00002 A6 D1 D2 D3 D4 A6 0.15895 D1 0.00064 0.04464 D2 0.00057 0.00485 0.03505 D3 0.00020 -0.00297 -0.00308 0.03267 D4 0.00013 -0.01261 -0.00304 0.00241 0.04213 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.02952 0.03449 0.05652 0.09078 0.09698 Eigenvalues --- 0.15966 0.16045 0.31032 0.37088 0.37248 Eigenvalues --- 0.37393 0.72201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-6.37693065D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98792 0.01208 Iteration 1 RMS(Cart)= 0.00109111 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04288 0.00027 -0.00005 0.00097 0.00092 2.04380 R2 2.04538 -0.00030 0.00004 -0.00103 -0.00099 2.04439 R3 2.50834 -0.00009 0.00000 -0.00015 -0.00015 2.50819 R4 2.04419 -0.00002 0.00000 -0.00007 -0.00007 2.04412 R5 2.04394 0.00003 0.00000 0.00001 0.00001 2.04395 A1 1.97108 0.00013 -0.00001 0.00105 0.00104 1.97211 A2 2.15708 -0.00013 0.00002 -0.00165 -0.00163 2.15545 A3 2.15503 0.00001 -0.00001 0.00061 0.00060 2.15562 A4 2.15525 0.00001 -0.00001 0.00005 0.00004 2.15529 A5 2.15576 -0.00004 0.00002 -0.00043 -0.00041 2.15534 A6 1.97217 0.00003 -0.00001 0.00039 0.00038 1.97255 D1 -3.13742 -0.00018 -0.00007 -0.00360 -0.00366 -3.14108 D2 0.00161 -0.00004 0.00000 -0.00036 -0.00036 0.00125 D3 0.00091 -0.00001 0.00009 -0.00174 -0.00166 -0.00075 D4 3.13993 0.00013 0.00015 0.00149 0.00165 3.14158 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.002233 0.001800 NO RMS Displacement 0.001092 0.001200 YES Predicted change in Energy=-9.327416D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393032 5.911548 -1.664487 2 1 0 -2.455030 6.927226 -2.030917 3 1 0 -3.338797 5.536491 -1.296730 4 6 0 -1.273276 5.198942 -1.667050 5 1 0 -1.211533 4.182953 -1.300949 6 1 0 -0.327846 5.574180 -2.034807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081534 0.000000 3 H 1.081843 1.803945 0.000000 4 C 1.327278 2.125066 2.125430 0.000000 5 H 2.125121 3.100027 2.521375 1.081700 0.000000 6 H 2.125076 2.521044 3.100324 1.081613 1.804152 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 0.663612 0.000044 -0.000159 2 1 0 1.260481 0.901966 0.000407 3 1 0 1.260889 -0.901979 0.000181 4 6 0 -0.663666 -0.000012 0.000100 5 1 0 -1.260487 -0.902166 -0.000003 6 1 0 -1.260563 0.901986 -0.000229 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0762027 29.7697823 24.9492274 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4975650930 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= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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) = 0.251114439309E-01 A.U. after 8 cycles NFock= 7 Conv=0.68D-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 -0.000190850 -0.000037567 -0.000050904 2 1 0.000012678 0.000085781 0.000005010 3 1 0.000088401 0.000009414 0.000002018 4 6 0.000056324 -0.000059433 0.000083150 5 1 0.000005381 0.000002421 -0.000010754 6 1 0.000028066 -0.000000617 -0.000028521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190850 RMS 0.000062915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106590 RMS 0.000045177 Search for a local minimum. Step number 9 out of a maximum of 25 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= -1.02D-06 DEPred=-9.33D-07 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.03D-03 DXNew= 1.9737D+00 1.5091D-02 Trust test= 1.09D+00 RLast= 5.03D-03 DXMaxT set to 1.17D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.30992 R2 0.05111 0.32679 R3 0.02113 0.00896 0.74150 R4 0.00230 -0.00168 0.00652 0.37247 R5 -0.00251 0.00404 0.01497 0.00047 0.37413 A1 0.00548 0.01334 -0.01015 0.00120 0.00195 A2 0.00249 -0.01367 0.02965 -0.00284 -0.00217 A3 -0.01607 0.01018 0.03446 0.00159 0.00365 A4 -0.00159 0.00190 0.00031 0.00011 -0.00039 A5 0.00796 -0.00620 0.00972 -0.00016 0.00132 A6 -0.00606 0.00391 -0.01031 -0.00001 -0.00113 D1 0.00526 -0.00387 0.00662 0.00009 0.00185 D2 0.00229 -0.00332 -0.00761 -0.00088 -0.00032 D3 0.00679 -0.00328 0.01822 0.00066 0.00215 D4 0.00382 -0.00273 0.00400 -0.00031 -0.00002 A1 A2 A3 A4 A5 A1 0.10734 A2 0.01156 0.10343 A3 0.02934 0.01265 0.13586 A4 -0.00303 -0.00146 0.00109 0.15980 A5 0.00167 -0.00400 0.00462 0.00000 0.15946 A6 0.00072 0.00560 -0.00552 0.00006 0.00037 D1 0.00055 0.00045 0.00404 0.00021 -0.00008 D2 -0.00086 -0.00332 0.00524 -0.00057 -0.00072 D3 0.00199 0.00105 0.00167 0.00039 0.00045 D4 0.00057 -0.00271 0.00287 -0.00039 -0.00018 A6 D1 D2 D3 D4 A6 0.15961 D1 -0.00002 0.04251 D2 0.00162 0.00121 0.03462 D3 -0.00101 -0.00033 -0.00397 0.03443 D4 0.00064 -0.01148 -0.00070 0.00065 0.04158 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.02949 0.03746 0.05360 0.08559 0.10297 Eigenvalues --- 0.15929 0.16058 0.27030 0.37001 0.37245 Eigenvalues --- 0.37408 0.74631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-6.15376649D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10228 -0.09720 -0.00508 Iteration 1 RMS(Cart)= 0.00023722 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04380 0.00008 0.00011 0.00016 0.00028 2.04408 R2 2.04439 -0.00008 -0.00012 -0.00019 -0.00031 2.04408 R3 2.50819 0.00011 -0.00002 0.00015 0.00013 2.50833 R4 2.04412 -0.00001 -0.00001 -0.00002 -0.00002 2.04409 R5 2.04395 0.00003 0.00000 0.00009 0.00009 2.04404 A1 1.97211 0.00003 0.00011 0.00023 0.00034 1.97245 A2 2.15545 0.00001 -0.00018 0.00011 -0.00007 2.15538 A3 2.15562 -0.00004 0.00007 -0.00033 -0.00027 2.15536 A4 2.15529 0.00001 0.00001 0.00004 0.00005 2.15534 A5 2.15534 0.00000 -0.00005 0.00003 -0.00002 2.15532 A6 1.97255 -0.00001 0.00004 -0.00007 -0.00003 1.97252 D1 -3.14108 -0.00002 -0.00035 -0.00014 -0.00049 -3.14156 D2 0.00125 -0.00004 -0.00004 -0.00109 -0.00113 0.00012 D3 -0.00075 0.00003 -0.00021 0.00085 0.00065 -0.00010 D4 3.14158 0.00001 0.00010 -0.00010 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000449 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-8.117955D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0815 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0818 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.3273 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0817 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0816 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.9938 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.498 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.5082 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4891 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.4921 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.0187 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9706 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0717 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.043 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.9993 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393032 5.911548 -1.664487 2 1 0 -2.455030 6.927226 -2.030917 3 1 0 -3.338797 5.536491 -1.296730 4 6 0 -1.273276 5.198942 -1.667050 5 1 0 -1.211533 4.182953 -1.300949 6 1 0 -0.327846 5.574180 -2.034807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081534 0.000000 3 H 1.081843 1.803945 0.000000 4 C 1.327278 2.125066 2.125430 0.000000 5 H 2.125121 3.100027 2.521375 1.081700 0.000000 6 H 2.125076 2.521044 3.100324 1.081613 1.804152 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 0.663612 0.000044 -0.000159 2 1 0 1.260481 0.901966 0.000407 3 1 0 1.260889 -0.901979 0.000181 4 6 0 -0.663666 -0.000012 0.000100 5 1 0 -1.260487 -0.902166 -0.000003 6 1 0 -1.260563 0.901986 -0.000229 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0762027 29.7697823 24.9492274 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98720 -0.75699 -0.58859 -0.53152 -0.44262 Alpha occ. eigenvalues -- -0.39229 Alpha virt. eigenvalues -- 0.04256 0.20067 0.21095 0.23163 0.23859 Alpha virt. eigenvalues -- 0.23912 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286441 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856818 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856774 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286384 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856789 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856794 Mulliken charges: 1 1 C -0.286441 2 H 0.143182 3 H 0.143226 4 C -0.286384 5 H 0.143211 6 H 0.143206 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000033 4 C 0.000033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0003 Z= 0.0004 Tot= 0.0005 N-N= 2.749756509297D+01 E-N=-4.056116307513D+01 KE=-6.985330010904D+00 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C2H4|XS3015|19-Jan-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.3930322042,5.9115479998,-1.6644870517|H,-2.4550302 629,6.9272256746,-2.0309171939|H,-3.3387971911,5.5364909337,-1.2967301 848|C,-1.2732764075,5.1989417143,-1.6670504334|H,-1.2115334059,4.18295 30898,-1.3009488094|H,-0.3278458084,5.5741802077,-2.0348068769||Versio n=EM64W-G09RevD.01|State=1-A|HF=0.0251114|RMSD=6.771e-009|RMSF=6.291e- 005|Dipole=-0.000162,-0.0000848,-0.0001031|PG=C01 [X(C2H4)]||@ GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 19 17:29:59 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_ethene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3930322042,5.9115479998,-1.6644870517 H,0,-2.4550302629,6.9272256746,-2.0309171939 H,0,-3.3387971911,5.5364909337,-1.2967301848 C,0,-1.2732764075,5.1989417143,-1.6670504334 H,0,-1.2115334059,4.1829530898,-1.3009488094 H,0,-0.3278458084,5.5741802077,-2.0348068769 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0815 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0818 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3273 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0817 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0816 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.9938 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.498 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.5082 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 123.4891 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.4921 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 113.0187 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.9706 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0717 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.043 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.9993 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 -2.393032 5.911548 -1.664487 2 1 0 -2.455030 6.927226 -2.030917 3 1 0 -3.338797 5.536491 -1.296730 4 6 0 -1.273276 5.198942 -1.667050 5 1 0 -1.211533 4.182953 -1.300949 6 1 0 -0.327846 5.574180 -2.034807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081534 0.000000 3 H 1.081843 1.803945 0.000000 4 C 1.327278 2.125066 2.125430 0.000000 5 H 2.125121 3.100027 2.521375 1.081700 0.000000 6 H 2.125076 2.521044 3.100324 1.081613 1.804152 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 0.663612 0.000044 -0.000159 2 1 0 1.260481 0.901966 0.000407 3 1 0 1.260889 -0.901979 0.000181 4 6 0 -0.663666 -0.000012 0.000100 5 1 0 -1.260487 -0.902166 -0.000003 6 1 0 -1.260563 0.901986 -0.000229 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0762027 29.7697823 24.9492274 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4975650930 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= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ethene.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=884443. 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) = 0.251114439310E-01 A.U. after 2 cycles NFock= 1 Conv=0.77D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 6 NBE= 6 NFC= 0 NFV= 0 NROrb= 12 NOA= 6 NOB= 6 NVA= 6 NVB= 6 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=867399. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 21. LinEq1: Iter= 0 NonCon= 21 RMS=5.41D-01 Max=2.88D+00 NDo= 21 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=4.94D-02 Max=1.77D-01 NDo= 21 LinEq1: Iter= 2 NonCon= 21 RMS=8.33D-03 Max=2.84D-02 NDo= 21 LinEq1: Iter= 3 NonCon= 21 RMS=7.37D-04 Max=4.25D-03 NDo= 21 LinEq1: Iter= 4 NonCon= 21 RMS=4.47D-05 Max=2.01D-04 NDo= 21 LinEq1: Iter= 5 NonCon= 18 RMS=5.17D-06 Max=2.23D-05 NDo= 21 LinEq1: Iter= 6 NonCon= 11 RMS=1.86D-07 Max=9.51D-07 NDo= 21 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.70D-09 NDo= 21 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 14.73 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) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98720 -0.75699 -0.58859 -0.53152 -0.44262 Alpha occ. eigenvalues -- -0.39229 Alpha virt. eigenvalues -- 0.04256 0.20067 0.21095 0.23163 0.23859 Alpha virt. eigenvalues -- 0.23912 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286441 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856818 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856774 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286384 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856789 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856794 Mulliken charges: 1 1 C -0.286441 2 H 0.143182 3 H 0.143226 4 C -0.286384 5 H 0.143211 6 H 0.143206 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000033 4 C 0.000033 APT charges: 1 1 C -0.339256 2 H 0.169598 3 H 0.169638 4 C -0.339217 5 H 0.169616 6 H 0.169620 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000020 4 C 0.000019 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0003 Z= 0.0004 Tot= 0.0005 N-N= 2.749756509297D+01 E-N=-4.056116307523D+01 KE=-6.985330010880D+00 Exact polarizability: 28.976 -0.001 11.797 -0.009 0.000 3.423 Approx polarizability: 20.768 -0.001 7.619 -0.005 0.000 2.129 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 --- -16.3658 -10.8734 -0.0029 -0.0001 0.0007 4.2041 Low frequencies --- 837.6107 868.9468 1048.7471 Diagonal vibrational polarizability: 0.8707837 1.2565202 3.3581731 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 -- 837.6106 868.9467 1048.7470 Red. masses -- 1.0540 1.0078 1.5402 Frc consts -- 0.4357 0.4484 0.9981 IR Inten -- 22.5288 0.0001 0.0010 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.16 2 1 -0.42 0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.49 3 1 0.42 0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.49 4 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 5 1 -0.42 0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.49 6 1 0.42 0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.49 4 5 6 A A A Frequencies -- 1067.8156 1131.2884 1323.7230 Red. masses -- 1.1607 1.5965 1.0103 Frc consts -- 0.7798 1.2038 1.0430 IR Inten -- 142.2850 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.16 0.00 0.01 0.00 0.00 2 1 0.00 0.00 0.50 0.45 -0.19 0.00 0.42 -0.27 0.00 3 1 0.00 0.00 0.50 -0.45 -0.19 0.00 0.42 0.27 0.00 4 6 0.00 0.00 -0.08 0.00 -0.16 0.00 -0.01 0.00 0.00 5 1 0.00 0.00 0.49 -0.45 0.19 0.00 -0.42 0.27 0.00 6 1 0.00 0.00 0.50 0.45 0.19 0.00 -0.42 -0.27 0.00 7 8 9 A A A Frequencies -- 1333.6770 1778.0800 2709.0394 Red. masses -- 1.1038 7.6125 1.0829 Frc consts -- 1.1567 14.1801 4.6822 IR Inten -- 26.2620 0.0000 0.0027 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.55 0.00 0.00 0.00 -0.06 0.00 2 1 -0.39 0.31 0.00 0.11 0.30 0.00 0.30 0.40 0.00 3 1 -0.39 -0.31 0.00 0.11 -0.30 0.00 -0.30 0.40 0.00 4 6 0.07 0.00 0.00 -0.55 0.00 0.00 0.00 0.06 0.00 5 1 -0.39 0.31 0.00 -0.11 -0.30 0.00 -0.30 -0.40 0.00 6 1 -0.39 -0.31 0.00 -0.11 0.30 0.00 0.30 -0.40 0.00 10 11 12 A A A Frequencies -- 2742.9619 2783.7895 2788.7090 Red. masses -- 1.1050 1.0564 1.0551 Frc consts -- 4.8983 4.8235 4.8346 IR Inten -- 109.6943 0.0081 136.8131 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 2 1 -0.30 -0.39 0.00 -0.28 -0.42 0.00 0.28 0.42 0.00 3 1 0.30 -0.40 0.00 -0.27 0.42 0.00 0.27 -0.41 0.00 4 6 0.00 0.07 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 5 1 -0.30 -0.40 0.00 0.27 0.41 0.00 0.28 0.42 0.00 6 1 0.30 -0.40 0.00 0.27 -0.42 0.00 0.28 -0.42 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.71330 60.62326 72.33656 X 1.00000 -0.00002 0.00006 Y 0.00002 1.00000 0.00000 Z -0.00006 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.39448 1.42872 1.19737 Rotational constants (GHZ): 154.07620 29.76978 24.94923 Zero-point vibrational energy 122105.2 (Joules/Mol) 29.18383 (Kcal/Mol) Vibrational temperatures: 1205.13 1250.22 1508.91 1536.35 1627.67 (Kelvin) 1904.54 1918.86 2558.26 3897.70 3946.51 4005.25 4012.33 Zero-point correction= 0.046507 (Hartree/Particle) Thermal correction to Energy= 0.049571 Thermal correction to Enthalpy= 0.050515 Thermal correction to Gibbs Free Energy= 0.024336 Sum of electronic and zero-point Energies= 0.071619 Sum of electronic and thermal Energies= 0.074683 Sum of electronic and thermal Enthalpies= 0.075627 Sum of electronic and thermal Free Energies= 0.049448 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.106 8.285 55.099 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 18.580 Vibrational 29.329 2.323 0.592 Q Log10(Q) Ln(Q) Total Bot 0.639999D-11 -11.193821 -25.774725 Total V=0 0.157780D+11 10.198052 23.481881 Vib (Bot) 0.427636D-21 -21.368926 -49.203770 Vib (V=0) 0.105426D+01 0.022947 0.052837 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.256557D+04 3.409185 7.849938 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190850 -0.000037567 -0.000050904 2 1 0.000012678 0.000085782 0.000005011 3 1 0.000088401 0.000009414 0.000002018 4 6 0.000056324 -0.000059433 0.000083151 5 1 0.000005381 0.000002421 -0.000010754 6 1 0.000028066 -0.000000617 -0.000028521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190850 RMS 0.000062915 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106590 RMS 0.000045177 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27160 R2 0.01308 0.27142 R3 0.03153 0.03150 0.78810 R4 0.00117 0.00098 0.03152 0.27150 R5 0.00098 0.00117 0.03152 0.01307 0.27155 A1 0.00215 0.00215 -0.03311 -0.00064 -0.00064 A2 0.01856 -0.02070 0.01657 0.00207 -0.00143 A3 -0.02070 0.01854 0.01654 -0.00143 0.00207 A4 0.00207 -0.00143 0.01656 0.01855 -0.02070 A5 -0.00143 0.00207 0.01656 -0.02070 0.01856 A6 -0.00064 -0.00064 -0.03312 0.00215 0.00214 D1 0.00000 -0.00001 -0.00001 0.00000 0.00000 D2 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 D3 0.00001 0.00001 0.00002 0.00000 0.00001 D4 0.00001 0.00000 0.00001 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.05945 A2 -0.02973 0.07325 A3 -0.02972 -0.04352 0.07324 A4 -0.00138 0.00342 -0.00204 0.07327 A5 -0.00138 -0.00204 0.00342 -0.04354 0.07326 A6 0.00276 -0.00138 -0.00138 -0.02973 -0.02973 D1 0.00001 -0.00003 -0.00001 0.00001 0.00001 D2 0.00002 -0.00003 -0.00001 0.00000 -0.00002 D3 -0.00002 0.00001 0.00002 0.00001 0.00001 D4 -0.00001 0.00002 0.00002 0.00000 -0.00002 A6 D1 D2 D3 D4 A6 0.05945 D1 -0.00001 0.03228 D2 0.00001 0.00523 0.02421 D3 -0.00001 0.00524 -0.01374 0.02421 D4 0.00001 -0.02182 0.00524 0.00522 0.03228 ITU= 0 Eigenvalues --- 0.02092 0.03795 0.05409 0.08492 0.08830 Eigenvalues --- 0.10309 0.10996 0.26649 0.27093 0.27943 Eigenvalues --- 0.28256 0.80044 Angle between quadratic step and forces= 53.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025108 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04380 0.00008 0.00000 0.00027 0.00027 2.04407 R2 2.04439 -0.00008 0.00000 -0.00032 -0.00032 2.04407 R3 2.50819 0.00011 0.00000 0.00015 0.00015 2.50835 R4 2.04412 -0.00001 0.00000 -0.00005 -0.00005 2.04407 R5 2.04395 0.00003 0.00000 0.00012 0.00012 2.04407 A1 1.97211 0.00003 0.00000 0.00037 0.00037 1.97248 A2 2.15545 0.00001 0.00000 -0.00009 -0.00009 2.15535 A3 2.15562 -0.00004 0.00000 -0.00027 -0.00027 2.15535 A4 2.15529 0.00001 0.00000 0.00006 0.00006 2.15535 A5 2.15534 0.00000 0.00000 0.00001 0.00001 2.15535 A6 1.97255 -0.00001 0.00000 -0.00007 -0.00007 1.97248 D1 -3.14108 -0.00002 0.00000 -0.00051 -0.00051 3.14159 D2 0.00125 -0.00004 0.00000 -0.00125 -0.00125 0.00000 D3 -0.00075 0.00003 0.00000 0.00075 0.00075 0.00000 D4 3.14158 0.00001 0.00000 0.00001 0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000475 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-8.766674D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0815 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0818 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.3273 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0817 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0816 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.9938 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.498 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.5082 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4891 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.4921 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.0187 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0294 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0717 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.043 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -180.0007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C2H4|XS3015|19-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-2.3930322042,5.9115479998,-1.6644870517|H,-2.45 50302629,6.9272256746,-2.0309171939|H,-3.3387971911,5.5364909337,-1.29 67301848|C,-1.2732764075,5.1989417143,-1.6670504334|H,-1.2115334059,4. 1829530898,-1.3009488094|H,-0.3278458084,5.5741802077,-2.0348068769||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.0251114|RMSD=7.689e-010|RMSF=6. 291e-005|ZeroPoint=0.0465074|Thermal=0.0495712|Dipole=-0.000162,-0.000 0848,-0.0001031|DipoleDeriv=-0.3303805,-0.005557,-0.0037971,-0.0054755 ,-0.3356247,-0.0059191,-0.003709,-0.005968,-0.3517637,0.1075341,0.0077 07,0.0139277,-0.0561707,0.2254958,-0.0044707,0.0378209,-0.0198523,0.17 57649,0.222826,-0.002151,-0.0101459,0.0616947,0.1101012,0.0103877,-0.0 34112,0.0258082,0.1759878,-0.3303404,-0.0056221,-0.003766,-0.0056336,- 0.3355611,-0.0058966,-0.003743,-0.0059182,-0.3517489,0.1075518,0.00773 34,0.0139306,-0.0561851,0.2255278,-0.0044665,0.0378275,-0.0198625,0.17 57689,0.2228086,-0.0021098,-0.0101494,0.061772,0.1100602,0.010365,-0.0 340821,0.025791,0.1759911|Polar=23.619063,-8.411623,15.7672407,-1.7138 655,-2.5983023,4.8094843|HyperPolar=-0.0077274,-0.0027657,-0.0001145,- 0.0078634,0.0043075,-0.0005553,0.0014557,-0.0028045,0.0011336,-0.00134 64|PG=C01 [X(C2H4)]|NImag=0||0.74214289,-0.23854085,0.51962704,-0.0575 3178,-0.08813868,0.17833308,-0.03630568,0.00564697,-0.00383118,0.04649 445,0.00849286,-0.20307942,0.05790298,-0.02122009,0.24261259,-0.004905 57,0.05859786,-0.06422003,0.00231339,-0.07731720,0.05147127,-0.1782156 8,-0.05804875,0.05413119,-0.00111413,-0.00549669,0.00440729,0.22322086 ,-0.06090086,-0.06093159,0.02118292,-0.01764782,-0.01197621,0.01197681 ,0.06167701,0.06556185,0.05519367,0.02049724,-0.06439594,0.00896333,0. 00905554,0.00309045,-0.07121865,-0.03074894,0.05171099,-0.47869226,0.2 6072544,0.00381214,-0.00710244,0.01583757,-0.00273307,-0.04180000,0.01 438881,0.00615279,0.74219868,0.26072535,-0.23492880,0.00392694,0.03068 098,-0.02773531,0.00533798,-0.00045998,0.00704850,-0.00021289,-0.23842 236,0.51960852,0.00381596,0.00392506,-0.05935934,-0.00830572,0.0089154 6,0.00484956,0.01171275,-0.00378449,0.00478527,-0.05760028,-0.08809538 ,0.17830287,-0.00709776,0.03067424,-0.00830154,-0.00169823,0.00207301, 0.00203302,-0.00027325,0.00046720,-0.00117329,-0.03633575,0.00560664,- 0.00380793,0.04651255,0.01583150,-0.02773909,0.00891015,0.00207205,0.0 0007894,0.00321153,0.00031355,0.00009969,-0.00177056,0.00844555,-0.203 04969,0.05781749,-0.02117190,0.24258790,-0.00273687,0.00533265,0.00485 096,0.00203377,0.00321546,0.00828573,-0.00111473,-0.00180754,-0.003476 26,-0.00487324,0.05850434,-0.06419445,0.00229032,-0.07721624,0.0514404 7,-0.04183156,-0.00045704,0.01172119,-0.00027396,0.00031331,-0.0011150 6,-0.00181775,0.00201567,0.00208212,-0.17826828,-0.05813062,0.05418524 ,-0.00110754,-0.00549078,0.00440074,0.22329914,0.01439199,0.00705183,- 0.00378426,0.00046790,0.00009943,-0.00180701,0.00201486,0.00019777,0.0 0317960,-0.06097500,-0.06094326,0.02122190,-0.01764920,-0.01197772,0.0 1197130,0.06174946,0.06557195,0.00616459,-0.00021407,0.00479133,-0.001 17360,-0.00177230,-0.00347700,0.00208215,0.00318124,0.00828546,0.05524 166,0.02053906,-0.06438385,0.00895941,0.00904759,0.00309353,-0.0712742 3,-0.03078153,0.05169050||0.00019085,0.00003757,0.00005090,-0.00001268 ,-0.00008578,-0.00000501,-0.00008840,-0.00000941,-0.00000202,-0.000056 32,0.00005943,-0.00008315,-0.00000538,-0.00000242,0.00001075,-0.000028 07,0.00000062,0.00002852|||@ GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM 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 17:30:03 2018.