Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12192. 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-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\e x1_minopt_ethene_pm6_+pop_test2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.56094 -0.47725 -0.10294 H -2.61826 -0.45745 0.11681 H -1.23594 -1.40372 -0.55567 C -0.74181 0.54362 0.15174 H -1.10751 1.47035 0.60325 H 0.3475 0.52081 0.1831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 estimate D2E/DX2 ! ! R2 R(1,3) 1.0812 estimate D2E/DX2 ! ! R3 R(1,4) 1.3334 estimate D2E/DX2 ! ! R4 R(4,5) 1.0938 estimate D2E/DX2 ! ! R5 R(4,6) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.2766 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.2613 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.4608 estimate D2E/DX2 ! ! A4 A(1,4,5) 121.474 estimate D2E/DX2 ! ! A5 A(1,4,6) 127.1134 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.8753 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.0958 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 164.287 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.4564 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -16.1608 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 -1.560940 -0.477249 -0.102940 2 1 0 -2.618262 -0.457445 0.116813 3 1 0 -1.235936 -1.403717 -0.555665 4 6 0 -0.741807 0.543620 0.151739 5 1 0 -1.107506 1.470355 0.603255 6 1 0 0.347503 0.520810 0.183100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080099 0.000000 3 H 1.081171 1.805127 0.000000 4 C 1.333422 2.127072 2.129954 0.000000 5 H 2.120725 2.497083 3.101593 1.093819 0.000000 6 H 2.172578 3.123642 2.599396 1.090000 1.787517 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 -0.669390 -0.002980 0.003704 2 1 0 -1.257051 0.900430 0.075241 3 1 0 -1.269974 -0.900810 -0.042435 4 6 0 0.663531 -0.007408 -0.032599 5 1 0 1.239021 0.921914 0.007530 6 1 0 1.323159 -0.859205 0.133030 --------------------------------------------------------------------- Rotational constants (GHZ): 154.4466313 29.3361972 24.7404925 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.264963043538 -0.005631123335 0.007000146996 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.375482324829 1.701566580652 0.142185236564 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -2.399903677097 -1.702284904959 -0.080190814350 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 1.253891095427 -0.013999672808 -0.061602470893 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.341410360409 1.742165754850 0.014229264460 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 2.500407330179 -1.623662653685 0.251390256707 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 27.4362640348 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=884401. 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) = 0.280504658772E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 1.0040 ********************************************************************** 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 -- -0.98198 -0.75653 -0.58367 -0.53249 -0.44207 Alpha occ. eigenvalues -- -0.38848 Alpha virt. eigenvalues -- 0.04092 0.19855 0.21154 0.22935 0.23696 Alpha virt. eigenvalues -- 0.23884 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98198 -0.75653 -0.58367 -0.53249 -0.44207 1 1 C 1S 0.60488 -0.43896 -0.00636 -0.00039 -0.00846 2 1PX 0.18048 0.32389 0.00642 0.61257 -0.03312 3 1PY 0.00261 0.00223 0.57237 -0.02556 -0.47605 4 1PZ -0.00130 0.00025 0.01716 -0.03976 -0.14325 5 2 H 1S 0.23565 -0.30860 0.31016 -0.26237 -0.32834 6 3 H 1S 0.23194 -0.31225 -0.31888 -0.23393 0.34389 7 4 C 1S 0.59619 0.45010 -0.01142 0.00979 0.00436 8 1PX -0.18502 0.32406 -0.01225 -0.61059 0.02241 9 1PY 0.00713 0.00451 0.54762 0.00091 0.50685 10 1PZ 0.01874 0.02308 -0.01658 -0.04083 -0.14558 11 5 H 1S 0.23047 0.31144 0.29549 -0.23181 0.36710 12 6 H 1S 0.22141 0.32329 -0.29389 -0.26578 -0.33504 6 7 8 9 10 O V V V V Eigenvalues -- -0.38848 0.04092 0.19855 0.21154 0.22935 1 1 C 1S 0.00606 -0.00079 0.04542 0.05588 -0.48983 2 1PX 0.03634 0.01123 0.08358 0.59258 -0.22297 3 1PY -0.11670 -0.03915 0.39005 -0.06827 0.10753 4 1PZ 0.69004 0.70587 0.03942 -0.03285 0.00358 5 2 H 1S -0.07049 0.02216 -0.35705 0.32172 0.15893 6 3 H 1S 0.05063 -0.01305 0.37599 0.20956 0.32006 7 4 C 1S -0.04321 0.04735 -0.03258 -0.06646 0.57552 8 1PX -0.03669 0.03224 0.07567 0.59082 -0.14693 9 1PY 0.12124 -0.04141 0.45970 -0.02590 -0.04505 10 1PZ 0.68963 -0.70169 -0.04557 0.03205 0.05428 11 5 H 1S 0.06357 -0.00692 -0.44261 -0.21653 -0.29024 12 6 H 1S -0.06151 -0.04495 0.39027 -0.30083 -0.35923 11 12 V V Eigenvalues -- 0.23696 0.23884 1 1 C 1S 0.01161 -0.44275 2 1PX 0.09989 0.25860 3 1PY 0.50614 -0.07356 4 1PZ 0.02274 0.00522 5 2 H 1S -0.33727 0.44825 6 3 H 1S 0.40402 0.34691 7 4 C 1S -0.14133 -0.28451 8 1PX 0.00238 -0.32938 9 1PY -0.45566 0.07124 10 1PZ 0.00580 -0.04407 11 5 H 1S 0.42163 0.25534 12 6 H 1S -0.22539 0.38565 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11743 2 1PX -0.06558 1.03035 3 1PY 0.00059 0.00147 1.13702 4 1PZ 0.00881 0.01084 -0.00299 0.99712 5 2 H 1S 0.55697 -0.41567 0.69738 0.02753 0.85716 6 3 H 1S 0.55376 -0.42833 -0.69249 -0.02175 -0.00598 7 4 C 1S 0.32563 0.51518 -0.00251 -0.06338 -0.00580 8 1PX -0.50852 -0.60924 0.00490 -0.00829 0.01605 9 1PY -0.00940 -0.01112 0.11603 0.04082 -0.01013 10 1PZ 0.01347 0.03124 -0.03904 0.99610 0.00410 11 5 H 1S -0.00363 -0.01496 -0.01165 0.01069 -0.02869 12 6 H 1S -0.00710 -0.02233 0.01310 0.02173 0.09066 6 7 8 9 10 6 3 H 1S 0.85706 7 4 C 1S -0.00320 1.12027 8 1PX 0.01697 0.06279 1.02815 9 1PY 0.01169 -0.00598 -0.00043 1.14312 10 1PZ -0.00633 -0.01817 0.00116 0.00190 0.99922 11 5 H 1S 0.09134 0.54158 0.40419 0.71685 0.01295 12 6 H 1S -0.02407 0.55893 0.44887 -0.67084 0.06737 11 12 11 5 H 1S 0.85992 12 6 H 1S -0.00084 0.85318 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11743 2 1PX 0.00000 1.03035 3 1PY 0.00000 0.00000 1.13702 4 1PZ 0.00000 0.00000 0.00000 0.99712 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85716 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85706 7 4 C 1S 0.00000 1.12027 8 1PX 0.00000 0.00000 1.02815 9 1PY 0.00000 0.00000 0.00000 1.14312 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99922 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85992 12 6 H 1S 0.00000 0.85318 Gross orbital populations: 1 1 1 C 1S 1.11743 2 1PX 1.03035 3 1PY 1.13702 4 1PZ 0.99712 5 2 H 1S 0.85716 6 3 H 1S 0.85706 7 4 C 1S 1.12027 8 1PX 1.02815 9 1PY 1.14312 10 1PZ 0.99922 11 5 H 1S 0.85992 12 6 H 1S 0.85318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.281925 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.857156 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.857060 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.290756 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859921 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853183 Mulliken charges: 1 1 C -0.281925 2 H 0.142844 3 H 0.142940 4 C -0.290756 5 H 0.140079 6 H 0.146817 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003860 4 C -0.003860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0228 Y= 0.0487 Z= 0.1977 Tot= 0.2049 N-N= 2.743626403482D+01 E-N=-4.047622798052D+01 KE=-6.969763681046D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.981975 -0.954148 2 O -0.756531 -0.745621 3 O -0.583667 -0.544200 4 O -0.532495 -0.458857 5 O -0.442073 -0.436245 6 O -0.388477 -0.345810 7 V 0.040915 -0.212817 8 V 0.198547 -0.203994 9 V 0.211544 -0.127600 10 V 0.229346 -0.193784 11 V 0.236959 -0.162487 12 V 0.238837 -0.188406 Total kinetic energy from orbitals=-6.969763681046D+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 0.009926109 0.006379988 -0.002427579 2 1 -0.001121064 0.001717867 -0.003818173 3 1 0.000502560 -0.000809293 0.002003529 4 6 -0.004068219 -0.003578194 0.021042370 5 1 0.000800888 -0.002049296 -0.005130745 6 1 -0.006040272 -0.001661073 -0.011669403 ------------------------------------------------------------------- Cartesian Forces: Max 0.021042370 RMS 0.006861943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010487625 RMS 0.005089816 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 0.35982 R2 0.00000 0.35853 R3 0.00000 0.00000 0.58705 R4 0.00000 0.00000 0.00000 0.34375 R5 0.00000 0.00000 0.00000 0.00000 0.34813 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 0.02969 D2 0.00000 0.00000 0.02969 D3 0.00000 0.00000 0.00000 0.02969 D4 0.00000 0.00000 0.00000 0.00000 0.02969 ITU= 0 Eigenvalues --- 0.02969 0.02970 0.03138 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.34375 0.34813 0.35853 Eigenvalues --- 0.35982 0.58705 RFO step: Lambda=-5.30234323D-03 EMin= 2.96945727D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05155909 RMS(Int)= 0.01744364 Iteration 2 RMS(Cart)= 0.01308136 RMS(Int)= 0.00527917 Iteration 3 RMS(Cart)= 0.00018832 RMS(Int)= 0.00527419 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00527419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04109 0.00035 0.00000 0.00096 0.00096 2.04206 R2 2.04312 0.00001 0.00000 0.00002 0.00002 2.04313 R3 2.51980 -0.01049 0.00000 -0.01771 -0.01771 2.50210 R4 2.06702 -0.00412 0.00000 -0.01181 -0.01181 2.05521 R5 2.05980 -0.00634 0.00000 -0.01793 -0.01793 2.04187 A1 1.97705 0.00013 0.00000 0.00071 0.00038 1.97743 A2 2.15131 -0.00009 0.00000 -0.00062 -0.00096 2.15036 A3 2.15480 -0.00005 0.00000 -0.00040 -0.00073 2.15407 A4 2.12012 0.00377 0.00000 0.03881 0.02703 2.14715 A5 2.21855 -0.00522 0.00000 -0.01566 -0.02744 2.19110 A6 1.91769 0.00363 0.00000 0.03843 0.02664 1.94433 D1 -0.00167 -0.00206 0.00000 -0.05144 -0.05127 -0.05295 D2 2.86735 0.00944 0.00000 0.26207 0.26189 3.12924 D3 3.13210 -0.00386 0.00000 -0.10279 -0.10260 3.02950 D4 -0.28206 0.00764 0.00000 0.21073 0.21056 -0.07150 Item Value Threshold Converged? Maximum Force 0.010488 0.000450 NO RMS Force 0.005090 0.000300 NO Maximum Displacement 0.147786 0.001800 NO RMS Displacement 0.061836 0.001200 NO Predicted change in Energy=-3.052922D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554461 -0.481512 -0.076117 2 1 0 -2.624853 -0.443225 0.067105 3 1 0 -1.217840 -1.397277 -0.541959 4 6 0 -0.745596 0.521074 0.229944 5 1 0 -1.102752 1.477624 0.604458 6 1 0 0.328553 0.519687 0.112870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080609 0.000000 3 H 1.081179 1.805785 0.000000 4 C 1.324053 2.118488 2.121066 0.000000 5 H 2.122602 2.509023 3.097188 1.087570 0.000000 6 H 2.140995 3.106750 2.548507 1.080511 1.791071 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 -0.664111 -0.001598 0.006851 2 1 0 -1.255117 0.903069 0.009377 3 1 0 -1.260466 -0.901831 -0.046900 4 6 0 0.659939 -0.002762 0.004492 5 1 0 1.253349 0.907395 -0.043338 6 1 0 1.287268 -0.882475 0.012803 --------------------------------------------------------------------- Rotational constants (GHZ): 154.9605902 29.7881128 24.9975623 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 27.5033486645 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_ethene_pm6_+pop_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000506 0.000234 0.002513 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. 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) = 0.255347506711E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-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 -0.000606266 -0.001266681 -0.004696784 2 1 -0.000742182 -0.000526875 0.000142739 3 1 0.000245363 -0.001857090 0.002817359 4 6 0.000946102 0.008894389 0.000742336 5 1 0.000353304 -0.002747079 0.002093271 6 1 -0.000196322 -0.002496664 -0.001098919 ------------------------------------------------------------------- Cartesian Forces: Max 0.008894389 RMS 0.002752938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004023044 RMS 0.001983308 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= -2.52D-03 DEPred=-3.05D-03 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 5.0454D-01 1.0777D+00 Trust test= 8.24D-01 RLast= 3.59D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35982 R2 0.00003 0.35857 R3 0.00179 0.00111 0.59932 R4 0.00048 0.00018 -0.00360 0.34099 R5 0.00092 0.00049 0.00139 -0.00313 0.34635 A1 -0.00005 -0.00006 -0.00170 -0.00024 -0.00072 A2 0.00005 0.00004 0.00096 0.00007 0.00036 A3 0.00003 0.00003 0.00064 0.00004 0.00023 A4 -0.00051 -0.00020 0.00366 0.00291 0.00325 A5 0.00047 0.00015 -0.00555 -0.00325 -0.00411 A6 -0.00043 -0.00012 0.00632 0.00331 0.00439 D1 0.00033 0.00023 0.00414 -0.00015 0.00123 D2 -0.00135 -0.00084 -0.00947 0.00265 -0.00117 D3 0.00078 0.00061 0.01301 0.00046 0.00452 D4 -0.00090 -0.00046 -0.00060 0.00326 0.00213 A1 A2 A3 A4 A5 A1 0.16009 A2 -0.00006 0.16004 A3 -0.00004 0.00003 0.16002 A4 0.00027 -0.00008 -0.00005 0.15693 A5 -0.00018 0.00002 0.00000 0.00344 0.15627 A6 0.00013 0.00002 0.00002 -0.00351 0.00374 D1 -0.00037 0.00023 0.00015 0.00012 -0.00051 D2 0.00129 -0.00073 -0.00048 -0.00269 0.00412 D3 -0.00097 0.00062 0.00042 -0.00059 -0.00041 D4 0.00068 -0.00033 -0.00021 -0.00340 0.00422 A6 D1 D2 D3 D4 A6 0.15627 D1 0.00069 0.03079 D2 -0.00470 -0.00316 0.03700 D3 0.00091 0.00320 -0.00989 0.03869 D4 -0.00448 -0.00106 0.00057 -0.00409 0.02723 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02435 0.02975 0.04865 0.15060 0.16000 Eigenvalues --- 0.16000 0.16032 0.33985 0.34785 0.35858 Eigenvalues --- 0.35989 0.60009 RFO step: Lambda=-7.40886737D-04 EMin= 2.43504905D-02 Quartic linear search produced a step of -0.05700. Iteration 1 RMS(Cart)= 0.02956508 RMS(Int)= 0.00103623 Iteration 2 RMS(Cart)= 0.00083447 RMS(Int)= 0.00049960 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00049960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04206 0.00074 -0.00005 0.00212 0.00206 2.04412 R2 2.04313 0.00044 0.00000 0.00114 0.00114 2.04427 R3 2.50210 0.00384 0.00101 0.00247 0.00348 2.50558 R4 2.05521 -0.00181 0.00067 -0.00739 -0.00671 2.04850 R5 2.04187 -0.00007 0.00102 -0.00391 -0.00289 2.03898 A1 1.97743 -0.00059 -0.00002 -0.00230 -0.00325 1.97418 A2 2.15036 0.00043 0.00005 0.00337 0.00249 2.15285 A3 2.15407 0.00030 0.00004 0.00270 0.00181 2.15588 A4 2.14715 0.00124 -0.00154 0.01095 0.01003 2.15718 A5 2.19110 -0.00337 0.00156 -0.02733 -0.02515 2.16595 A6 1.94433 0.00220 -0.00152 0.01649 0.01559 1.95992 D1 -0.05295 0.00095 0.00292 0.01800 0.02093 -0.03202 D2 3.12924 -0.00140 -0.01493 0.01395 -0.00096 3.12828 D3 3.02950 0.00402 0.00585 0.10150 0.10734 3.13684 D4 -0.07150 0.00168 -0.01200 0.09746 0.08545 0.01395 Item Value Threshold Converged? Maximum Force 0.004023 0.000450 NO RMS Force 0.001983 0.000300 NO Maximum Displacement 0.059449 0.001800 NO RMS Displacement 0.029449 0.001200 NO Predicted change in Energy=-3.873586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.555908 -0.470648 -0.096577 2 1 0 -2.626987 -0.443346 0.052151 3 1 0 -1.208430 -1.407761 -0.510500 4 6 0 -0.749689 0.531924 0.224143 5 1 0 -1.096952 1.473037 0.635006 6 1 0 0.321016 0.513165 0.092079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081700 0.000000 3 H 1.081783 1.805263 0.000000 4 C 1.325896 2.122493 2.124269 0.000000 5 H 2.126914 2.520565 3.102194 1.084017 0.000000 6 H 2.127516 3.099553 2.528292 1.078982 1.796317 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 -0.663732 -0.000074 -0.003466 2 1 0 -1.257619 0.903909 0.010268 3 1 0 -1.262029 -0.901331 0.002069 4 6 0 0.662150 -0.001301 0.002487 5 1 0 1.262883 0.900983 -0.007340 6 1 0 1.266256 -0.895312 0.000877 --------------------------------------------------------------------- Rotational constants (GHZ): 154.6189743 29.7796061 24.9711875 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 27.5022619753 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_ethene_pm6_+pop_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000036 0.000028 0.001775 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. 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) = 0.251547558883E-01 A.U. after 11 cycles NFock= 10 Conv=0.22D-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 -0.000503056 -0.001953209 0.001664044 2 1 -0.000223322 0.000114763 -0.000874513 3 1 -0.000114551 0.000156914 -0.000385045 4 6 -0.000172975 0.003736894 -0.000271629 5 1 -0.000231524 -0.001140004 0.000218779 6 1 0.001245429 -0.000915359 -0.000351636 ------------------------------------------------------------------- Cartesian Forces: Max 0.003736894 RMS 0.001197978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001684976 RMS 0.000768951 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.80D-04 DEPred=-3.87D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 8.4853D-01 4.2775D-01 Trust test= 9.81D-01 RLast= 1.43D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35963 R2 -0.00001 0.35859 R3 0.00010 0.00020 0.59333 R4 0.00148 0.00060 0.00164 0.33704 R5 0.00000 -0.00028 0.00274 -0.00200 0.35180 A1 0.00017 0.00004 -0.00047 -0.00113 -0.00043 A2 -0.00026 -0.00013 -0.00008 0.00105 0.00064 A3 0.00003 0.00006 -0.00002 0.00030 -0.00041 A4 -0.00044 0.00004 0.00057 0.00400 -0.00029 A5 0.00185 0.00060 0.00372 -0.00945 -0.00046 A6 -0.00146 -0.00053 0.00078 0.00741 0.00310 D1 -0.00061 -0.00035 0.00230 0.00229 0.00344 D2 -0.00170 -0.00109 -0.00923 0.00344 0.00045 D3 0.00041 0.00076 0.00576 0.00376 -0.00129 D4 -0.00068 0.00002 -0.00578 0.00492 -0.00428 A1 A2 A3 A4 A5 A1 0.15989 A2 0.00016 0.15985 A3 0.00001 -0.00009 0.16006 A4 0.00049 -0.00067 0.00020 0.15843 A5 -0.00157 0.00174 0.00023 0.00410 0.14714 A6 0.00105 -0.00102 -0.00023 -0.00456 0.01015 D1 0.00020 -0.00010 -0.00030 -0.00218 0.00428 D2 0.00145 -0.00074 -0.00068 -0.00388 0.00586 D3 -0.00022 -0.00068 0.00065 0.00117 0.00330 D4 0.00102 -0.00132 0.00026 -0.00053 0.00489 A6 D1 D2 D3 D4 A6 0.15201 D1 -0.00191 0.03075 D2 -0.00554 -0.00270 0.03708 D3 -0.00244 -0.00133 -0.01168 0.03952 D4 -0.00607 -0.00508 -0.00161 -0.00053 0.03264 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02166 0.03661 0.04978 0.13794 0.16000 Eigenvalues --- 0.16007 0.16126 0.33762 0.35216 0.35863 Eigenvalues --- 0.35975 0.59367 RFO step: Lambda=-8.06440972D-05 EMin= 2.16594672D-02 Quartic linear search produced a step of 0.00307. Iteration 1 RMS(Cart)= 0.00772148 RMS(Int)= 0.00009428 Iteration 2 RMS(Cart)= 0.00008926 RMS(Int)= 0.00005225 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04412 0.00010 0.00001 0.00050 0.00051 2.04462 R2 2.04427 -0.00003 0.00000 0.00004 0.00004 2.04432 R3 2.50558 0.00168 0.00001 0.00286 0.00288 2.50846 R4 2.04850 -0.00083 -0.00002 -0.00325 -0.00327 2.04523 R5 2.03898 0.00129 -0.00001 0.00309 0.00308 2.04206 A1 1.97418 -0.00021 -0.00001 -0.00145 -0.00157 1.97261 A2 2.15285 0.00029 0.00001 0.00216 0.00205 2.15491 A3 2.15588 -0.00006 0.00001 -0.00010 -0.00021 2.15567 A4 2.15718 -0.00019 0.00003 0.00018 0.00018 2.15736 A5 2.16595 -0.00082 -0.00008 -0.00809 -0.00820 2.15776 A6 1.95992 0.00102 0.00005 0.00814 0.00815 1.96807 D1 -0.03202 0.00106 0.00006 0.03612 0.03618 0.00416 D2 3.12828 0.00043 0.00000 0.01953 0.01952 -3.13538 D3 3.13684 -0.00005 0.00033 0.00651 0.00684 -3.13950 D4 0.01395 -0.00068 0.00026 -0.01008 -0.00981 0.00414 Item Value Threshold Converged? Maximum Force 0.001685 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.015705 0.001800 NO RMS Displacement 0.007724 0.001200 NO Predicted change in Energy=-4.040827D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.555323 -0.472202 -0.089991 2 1 0 -2.628567 -0.442367 0.043840 3 1 0 -1.206766 -1.407738 -0.506627 4 6 0 -0.750340 0.535890 0.222721 5 1 0 -1.097127 1.471760 0.641329 6 1 0 0.321173 0.511028 0.085028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081968 0.000000 3 H 1.081806 1.804570 0.000000 4 C 1.327417 2.125258 2.125550 0.000000 5 H 2.126914 2.523129 3.101827 1.082287 0.000000 6 H 2.125703 3.100262 2.523156 1.080610 1.801126 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 -0.663934 0.000049 0.000234 2 1 0 -1.260337 0.902795 -0.002567 3 1 0 -1.261449 -0.901771 0.001169 4 6 0 0.663483 -0.000327 0.000230 5 1 0 1.262789 0.900882 0.001179 6 1 0 1.261704 -0.900240 -0.002565 --------------------------------------------------------------------- Rotational constants (GHZ): 154.2811776 29.7486688 24.9397990 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 27.4960938496 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_ethene_pm6_+pop_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000001 0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. 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) = 0.251143976124E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-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 -0.000024321 0.000235784 -0.000045107 2 1 0.000160954 -0.000080013 0.000130921 3 1 -0.000009181 0.000105463 0.000004173 4 6 -0.000446869 0.000392448 0.000070958 5 1 -0.000211427 -0.000325689 -0.000146553 6 1 0.000530844 -0.000327992 -0.000014392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530844 RMS 0.000240309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535755 RMS 0.000227959 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.04D-05 DEPred=-4.04D-05 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 4.47D-02 DXNew= 8.4853D-01 1.3424D-01 Trust test= 9.99D-01 RLast= 4.47D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36051 R2 0.00040 0.35875 R3 0.00448 0.00275 0.60758 R4 0.00083 -0.00013 0.00487 0.33149 R5 -0.00016 0.00022 -0.00701 0.00595 0.34118 A1 -0.00030 -0.00026 -0.00166 -0.00184 0.00104 A2 0.00012 0.00017 -0.00001 0.00240 -0.00163 A3 0.00016 0.00010 0.00105 -0.00017 0.00007 A4 0.00052 0.00039 0.00722 0.00195 0.00162 A5 0.00053 -0.00047 0.00381 -0.01469 0.00789 A6 -0.00095 0.00025 -0.00452 0.01458 -0.00667 D1 0.00160 0.00100 0.00835 0.00491 -0.00279 D2 -0.00026 -0.00038 -0.00304 0.00314 -0.00083 D3 0.00082 0.00107 0.00671 0.00491 -0.00301 D4 -0.00103 -0.00030 -0.00468 0.00315 -0.00105 A1 A2 A3 A4 A5 A1 0.15995 A2 0.00025 0.15957 A3 -0.00012 0.00007 0.16005 A4 -0.00027 0.00016 0.00025 0.15899 A5 -0.00196 0.00285 -0.00035 0.00127 0.14273 A6 0.00208 -0.00282 0.00031 -0.00235 0.01715 D1 -0.00021 -0.00033 0.00030 0.00136 0.00533 D2 0.00084 -0.00030 -0.00044 -0.00228 0.00443 D3 -0.00023 -0.00088 0.00081 0.00195 0.00420 D4 0.00083 -0.00085 0.00007 -0.00169 0.00331 A6 D1 D2 D3 D4 A6 0.14291 D1 -0.00588 0.03313 D2 -0.00583 0.00048 0.03982 D3 -0.00386 -0.00127 -0.01173 0.03987 D4 -0.00381 -0.00423 -0.00207 -0.00028 0.03158 ITU= 1 1 1 0 Eigenvalues --- 0.02432 0.03614 0.05165 0.12413 0.15958 Eigenvalues --- 0.16005 0.16078 0.33133 0.34395 0.35867 Eigenvalues --- 0.36054 0.60838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.71321002D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00213 -0.00213 Iteration 1 RMS(Cart)= 0.00161865 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04462 -0.00015 0.00000 -0.00039 -0.00039 2.04424 R2 2.04432 -0.00010 0.00000 -0.00027 -0.00027 2.04405 R3 2.50846 -0.00030 0.00001 -0.00044 -0.00043 2.50802 R4 2.04523 -0.00027 -0.00001 -0.00091 -0.00092 2.04431 R5 2.04206 0.00054 0.00001 0.00163 0.00164 2.04369 A1 1.97261 0.00001 0.00000 0.00000 0.00000 1.97261 A2 2.15491 0.00004 0.00000 0.00031 0.00032 2.15522 A3 2.15567 -0.00005 0.00000 -0.00031 -0.00031 2.15536 A4 2.15736 -0.00024 0.00000 -0.00149 -0.00149 2.15587 A5 2.15776 -0.00016 -0.00002 -0.00128 -0.00130 2.15645 A6 1.96807 0.00040 0.00002 0.00278 0.00279 1.97086 D1 0.00416 -0.00009 0.00008 -0.00183 -0.00175 0.00241 D2 -3.13538 -0.00020 0.00004 -0.00460 -0.00455 -3.13994 D3 -3.13950 0.00002 0.00001 0.00000 0.00001 -3.13949 D4 0.00414 -0.00009 -0.00002 -0.00277 -0.00279 0.00135 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.003045 0.001800 NO RMS Displacement 0.001619 0.001200 NO Predicted change in Energy=-2.167989D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.555320 -0.471486 -0.090329 2 1 0 -2.628178 -0.442630 0.045140 3 1 0 -1.206557 -1.406754 -0.507022 4 6 0 -0.750442 0.536476 0.222108 5 1 0 -1.098519 1.471349 0.640619 6 1 0 0.322067 0.509417 0.085786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081763 0.000000 3 H 1.081663 1.804279 0.000000 4 C 1.327189 2.125055 2.125045 0.000000 5 H 2.125454 2.521462 3.100359 1.081802 0.000000 6 H 2.125503 3.100321 2.521869 1.081477 1.803113 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 -0.663688 -0.000023 0.000043 2 1 0 -1.260485 0.902220 -0.000880 3 1 0 -1.260619 -0.902059 0.000814 4 6 0 0.663501 -0.000074 -0.000094 5 1 0 1.260976 0.901768 0.001032 6 1 0 1.261249 -0.901345 -0.000663 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1363817 29.7682089 24.9497056 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 27.4977021290 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_ethene_pm6_+pop_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000141 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. 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) = 0.251117432392E-01 A.U. after 9 cycles NFock= 8 Conv=0.36D-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 -0.000127978 -0.000106758 -0.000061347 2 1 0.000038642 -0.000031939 0.000037772 3 1 -0.000010052 0.000002852 -0.000042602 4 6 0.000080385 0.000283914 0.000169183 5 1 -0.000078607 -0.000034332 -0.000075226 6 1 0.000097610 -0.000113736 -0.000027780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283914 RMS 0.000102564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179024 RMS 0.000073299 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.65D-06 DEPred=-2.17D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 6.89D-03 DXNew= 8.4853D-01 2.0662D-02 Trust test= 1.22D+00 RLast= 6.89D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35929 R2 0.00058 0.35993 R3 0.00935 0.01022 0.64421 R4 -0.00051 0.00167 0.02182 0.33200 R5 0.00368 -0.00181 -0.03228 0.00861 0.33093 A1 -0.00077 -0.00073 -0.00341 -0.00316 0.00325 A2 0.00048 0.00003 -0.00214 0.00273 -0.00268 A3 0.00017 0.00063 0.00463 0.00056 -0.00067 A4 -0.00102 0.00125 0.01747 0.00108 0.00551 A5 -0.00207 -0.00117 0.00779 -0.01916 0.01800 A6 0.00368 0.00042 -0.01810 0.02112 -0.02280 D1 -0.00023 -0.00044 0.00435 0.00083 0.00514 D2 -0.00126 0.00045 0.00566 0.00265 0.00158 D3 -0.00079 -0.00092 -0.00259 0.00050 0.00430 D4 -0.00182 -0.00003 -0.00128 0.00232 0.00075 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00044 0.15946 A3 -0.00036 0.00002 0.16030 A4 -0.00114 0.00055 0.00057 0.15745 A5 -0.00257 0.00378 -0.00082 -0.00266 0.13801 A6 0.00361 -0.00434 0.00063 0.00392 0.02667 D1 -0.00015 0.00033 -0.00045 -0.00193 0.00324 D2 0.00010 -0.00002 -0.00010 -0.00310 0.00128 D3 0.00024 -0.00031 -0.00017 -0.00125 0.00315 D4 0.00049 -0.00066 0.00017 -0.00242 0.00118 A6 D1 D2 D3 D4 A6 0.12534 D1 -0.00035 0.03290 D2 -0.00116 -0.00200 0.03919 D3 0.00016 -0.00071 -0.01387 0.04129 D4 -0.00065 -0.00591 -0.00237 -0.00156 0.03167 ITU= 1 1 1 1 0 Eigenvalues --- 0.02243 0.03814 0.05411 0.09416 0.15737 Eigenvalues --- 0.16013 0.16071 0.32632 0.34003 0.35951 Eigenvalues --- 0.35983 0.65065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.16548403D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28885 -0.28594 -0.00292 Iteration 1 RMS(Cart)= 0.00088614 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04424 -0.00003 -0.00011 -0.00004 -0.00015 2.04408 R2 2.04405 0.00001 -0.00008 0.00009 0.00001 2.04406 R3 2.50802 0.00018 -0.00012 0.00052 0.00040 2.50843 R4 2.04431 -0.00003 -0.00027 0.00001 -0.00027 2.04404 R5 2.04369 0.00010 0.00048 0.00011 0.00059 2.04429 A1 1.97261 -0.00002 -0.00001 -0.00015 -0.00015 1.97245 A2 2.15522 0.00001 0.00010 0.00006 0.00015 2.15538 A3 2.15536 0.00000 -0.00009 0.00009 0.00000 2.15536 A4 2.15587 -0.00005 -0.00043 -0.00008 -0.00051 2.15537 A5 2.15645 -0.00009 -0.00040 -0.00057 -0.00098 2.15548 A6 1.97086 0.00013 0.00083 0.00065 0.00148 1.97234 D1 0.00241 -0.00006 -0.00040 -0.00181 -0.00221 0.00020 D2 -3.13994 -0.00003 -0.00126 -0.00030 -0.00156 -3.14150 D3 -3.13949 -0.00005 0.00002 -0.00185 -0.00183 -3.14132 D4 0.00135 -0.00002 -0.00084 -0.00035 -0.00118 0.00017 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.001585 0.001800 YES RMS Displacement 0.000886 0.001200 YES Predicted change in Energy=-3.753768D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0818 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0817 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3272 -DE/DX = 0.0002 ! ! R4 R(4,5) 1.0818 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0815 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 113.022 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4852 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4928 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.5224 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.5557 -DE/DX = -0.0001 ! ! A6 A(5,4,6) 112.9219 -DE/DX = 0.0001 ! ! D1 D(2,1,4,5) 0.138 -DE/DX = -0.0001 ! ! D2 D(2,1,4,6) -179.9052 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.8795 -DE/DX = -0.0001 ! ! D4 D(3,1,4,6) 0.0773 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.555320 -0.471486 -0.090329 2 1 0 -2.628178 -0.442630 0.045140 3 1 0 -1.206557 -1.406754 -0.507022 4 6 0 -0.750442 0.536476 0.222108 5 1 0 -1.098519 1.471349 0.640619 6 1 0 0.322067 0.509417 0.085786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081763 0.000000 3 H 1.081663 1.804279 0.000000 4 C 1.327189 2.125055 2.125045 0.000000 5 H 2.125454 2.521462 3.100359 1.081802 0.000000 6 H 2.125503 3.100321 2.521869 1.081477 1.803113 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 -0.663688 -0.000023 0.000043 2 1 0 -1.260485 0.902220 -0.000880 3 1 0 -1.260619 -0.902059 0.000814 4 6 0 0.663501 -0.000074 -0.000094 5 1 0 1.260976 0.901768 0.001032 6 1 0 1.261249 -0.901345 -0.000663 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1363817 29.7682089 24.9497056 ********************************************************************** 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 -- -0.98721 -0.75704 -0.58853 -0.53159 -0.44257 Alpha occ. eigenvalues -- -0.39231 Alpha virt. eigenvalues -- 0.04258 0.20064 0.21098 0.23163 0.23857 Alpha virt. eigenvalues -- 0.23914 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98721 -0.75704 -0.58853 -0.53159 -0.44257 1 1 C 1S 0.60028 0.44484 -0.00004 0.00176 -0.00006 2 1PX 0.18423 -0.32463 0.00029 0.61375 -0.00013 3 1PY -0.00001 0.00001 0.56038 -0.00036 -0.50488 4 1PZ -0.00002 -0.00003 -0.00023 -0.00006 0.00220 5 2 H 1S 0.22987 0.31340 0.30521 -0.24873 -0.34973 6 3 H 1S 0.22989 0.31345 -0.30542 -0.24839 0.34974 7 4 C 1S 0.60035 -0.44471 0.00003 0.00232 0.00004 8 1PX -0.18414 -0.32518 -0.00022 -0.61347 0.00014 9 1PY 0.00000 0.00008 0.55998 -0.00013 0.50544 10 1PZ 0.00006 -0.00007 0.00023 -0.00007 0.00220 11 5 H 1S 0.22987 -0.31354 0.30492 -0.24837 0.35014 12 6 H 1S 0.22993 -0.31377 -0.30495 -0.24839 -0.34985 6 7 8 9 10 O V V V V Eigenvalues -- -0.39231 0.04258 0.20064 0.21098 0.23163 1 1 C 1S 0.00007 0.00005 0.00032 0.05856 0.54710 2 1PX 0.00007 0.00000 0.00062 0.59588 0.19951 3 1PY 0.00178 0.00057 0.43115 -0.00111 0.00116 4 1PZ 0.70708 0.70713 -0.00063 -0.00004 -0.00005 5 2 H 1S 0.00091 -0.00027 -0.39572 0.26800 -0.28553 6 3 H 1S -0.00096 0.00023 0.39593 0.26624 -0.28383 7 4 C 1S -0.00013 0.00013 0.00031 -0.05992 -0.54590 8 1PX -0.00007 0.00008 0.00106 0.59488 0.20028 9 1PY -0.00179 0.00057 0.43187 -0.00016 -0.00103 10 1PZ 0.70713 -0.70708 0.00063 0.00005 -0.00013 11 5 H 1S -0.00093 -0.00032 -0.39719 -0.26552 0.28413 12 6 H 1S 0.00094 0.00018 0.39558 -0.26611 0.28274 11 12 V V Eigenvalues -- 0.23857 0.23914 1 1 C 1S -0.01166 -0.37269 2 1PX 0.00851 0.29839 3 1PY 0.49496 -0.01358 4 1PZ -0.00030 0.00008 5 2 H 1S -0.34616 0.37661 6 3 H 1S 0.36853 0.35721 7 4 C 1S -0.00937 -0.37433 8 1PX -0.00832 -0.29990 9 1PY -0.49421 0.01425 10 1PZ -0.00031 -0.00014 11 5 H 1S 0.36633 0.35833 12 6 H 1S -0.34721 0.37920 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11645 2 1PX -0.06548 1.03203 3 1PY 0.00001 0.00001 1.13786 4 1PZ 0.00004 0.00003 0.00004 0.99993 5 2 H 1S 0.55394 -0.42383 0.69539 -0.00039 0.85678 6 3 H 1S 0.55397 -0.42397 -0.69528 0.00032 -0.00535 7 4 C 1S 0.32511 0.51278 -0.00003 -0.00019 -0.00391 8 1PX -0.51254 -0.60976 0.00005 0.00001 0.01647 9 1PY -0.00003 -0.00003 0.11722 -0.00056 -0.01160 10 1PZ 0.00010 0.00008 0.00056 1.00000 -0.00010 11 5 H 1S -0.00391 -0.01653 -0.01165 0.00012 -0.02607 12 6 H 1S -0.00392 -0.01655 0.01166 -0.00003 0.09117 6 7 8 9 10 6 3 H 1S 0.85679 7 4 C 1S -0.00390 1.11638 8 1PX 0.01648 0.06527 1.03199 9 1PY 0.01161 0.00000 0.00001 1.13808 10 1PZ 0.00005 -0.00006 0.00001 -0.00004 1.00007 11 5 H 1S 0.09118 0.55377 0.42396 0.69545 0.00047 12 6 H 1S -0.02602 0.55395 0.42418 -0.69518 -0.00025 11 12 11 5 H 1S 0.85681 12 6 H 1S -0.00511 0.85682 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11645 2 1PX 0.00000 1.03203 3 1PY 0.00000 0.00000 1.13786 4 1PZ 0.00000 0.00000 0.00000 0.99993 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85678 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85679 7 4 C 1S 0.00000 1.11638 8 1PX 0.00000 0.00000 1.03199 9 1PY 0.00000 0.00000 0.00000 1.13808 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00007 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85681 12 6 H 1S 0.00000 0.85682 Gross orbital populations: 1 1 1 C 1S 1.11645 2 1PX 1.03203 3 1PY 1.13786 4 1PZ 0.99993 5 2 H 1S 0.85678 6 3 H 1S 0.85679 7 4 C 1S 1.11638 8 1PX 1.03199 9 1PY 1.13808 10 1PZ 1.00007 11 5 H 1S 0.85681 12 6 H 1S 0.85682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286270 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856780 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856786 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286527 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856815 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856822 Mulliken charges: 1 1 C -0.286270 2 H 0.143220 3 H 0.143214 4 C -0.286527 5 H 0.143185 6 H 0.143178 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000164 4 C -0.000164 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= 0.0006 Z= 0.0003 Tot= 0.0009 N-N= 2.749770212904D+01 E-N=-4.056128641145D+01 KE=-6.985387193331D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987206 -0.958240 2 O -0.757043 -0.745510 3 O -0.588534 -0.547951 4 O -0.531592 -0.456755 5 O -0.442567 -0.437431 6 O -0.392311 -0.346806 7 V 0.042577 -0.210545 8 V 0.200636 -0.204087 9 V 0.210984 -0.127126 10 V 0.231628 -0.190842 11 V 0.238569 -0.160147 12 V 0.239140 -0.189406 Total kinetic energy from orbitals=-6.985387193331D+00 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C2H4|LH3115|19-Feb-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-1.5553195224,-0.4714855287,-0.09032 91809|H,-2.6281783038,-0.4426302777,0.0451395393|H,-1.2065571738,-1.40 67542336,-0.5070222818|C,-0.7504423501,0.5364759649,0.2221082648|H,-1. 0985191662,1.471348779,0.6406187007|H,0.3220666064,0.5094167261,0.0857 858079||Version=EM64W-G09RevD.01|State=1-A|HF=0.0251117|RMSD=3.637e-00 9|RMSF=1.026e-004|Dipole=-0.0000192,0.0002426,0.000247|PG=C01 [X(C2H4) ]||@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 19:04:09 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=1,24=100,25=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=3,18=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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_ethene_pm6_+pop_test2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5553195224,-0.4714855287,-0.0903291809 H,0,-2.6281783038,-0.4426302777,0.0451395393 H,0,-1.2065571738,-1.4067542336,-0.5070222818 C,0,-0.7504423501,0.5364759649,0.2221082648 H,0,-1.0985191662,1.471348779,0.6406187007 H,0,0.3220666064,0.5094167261,0.0857858079 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0818 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0817 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3272 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0818 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0815 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.022 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4852 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.4928 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 123.5224 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.5557 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 112.9219 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.138 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -179.9052 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -179.8795 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 0.0773 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 -1.555320 -0.471486 -0.090329 2 1 0 -2.628178 -0.442630 0.045140 3 1 0 -1.206557 -1.406754 -0.507022 4 6 0 -0.750442 0.536476 0.222108 5 1 0 -1.098519 1.471349 0.640619 6 1 0 0.322067 0.509417 0.085786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081763 0.000000 3 H 1.081663 1.804279 0.000000 4 C 1.327189 2.125055 2.125045 0.000000 5 H 2.125454 2.521462 3.100359 1.081802 0.000000 6 H 2.125503 3.100321 2.521869 1.081477 1.803113 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 -0.663688 -0.000023 0.000043 2 1 0 -1.260485 0.902220 -0.000880 3 1 0 -1.260619 -0.902059 0.000814 4 6 0 0.663501 -0.000074 -0.000094 5 1 0 1.260976 0.901768 0.001032 6 1 0 1.261249 -0.901345 -0.000663 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1363817 29.7682089 24.9497056 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.254188350676 -0.000043555365 0.000082165967 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.381971949433 1.704948590996 -0.001662518836 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -2.382224969129 -1.704643915669 0.001538566299 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 1.253835477905 -0.000140411631 -0.000177652975 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.382898385032 1.704093737352 0.001949901415 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 2.383415770153 -1.703294610705 -0.001253026828 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 27.4977021290 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_ethene_pm6_+pop_test2.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=884401. 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) = 0.251117432391E-01 A.U. after 2 cycles NFock= 1 Conv=0.30D-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=9.52D-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 -- -0.98721 -0.75704 -0.58853 -0.53159 -0.44257 Alpha occ. eigenvalues -- -0.39231 Alpha virt. eigenvalues -- 0.04258 0.20064 0.21098 0.23163 0.23857 Alpha virt. eigenvalues -- 0.23914 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98721 -0.75704 -0.58853 -0.53159 -0.44257 1 1 C 1S 0.60028 0.44484 -0.00004 0.00176 -0.00006 2 1PX 0.18423 -0.32463 0.00029 0.61375 -0.00013 3 1PY -0.00001 0.00001 0.56038 -0.00036 -0.50488 4 1PZ -0.00002 -0.00003 -0.00023 -0.00006 0.00220 5 2 H 1S 0.22987 0.31340 0.30521 -0.24873 -0.34973 6 3 H 1S 0.22989 0.31345 -0.30542 -0.24839 0.34974 7 4 C 1S 0.60035 -0.44471 0.00003 0.00232 0.00004 8 1PX -0.18414 -0.32518 -0.00022 -0.61347 0.00014 9 1PY 0.00000 0.00008 0.55998 -0.00013 0.50544 10 1PZ 0.00006 -0.00007 0.00023 -0.00007 0.00220 11 5 H 1S 0.22987 -0.31354 0.30492 -0.24837 0.35014 12 6 H 1S 0.22993 -0.31377 -0.30495 -0.24839 -0.34985 6 7 8 9 10 O V V V V Eigenvalues -- -0.39231 0.04258 0.20064 0.21098 0.23163 1 1 C 1S 0.00007 0.00005 0.00032 0.05856 0.54710 2 1PX 0.00007 0.00000 0.00062 0.59588 0.19951 3 1PY 0.00178 0.00057 0.43115 -0.00111 0.00115 4 1PZ 0.70708 0.70713 -0.00063 -0.00004 -0.00005 5 2 H 1S 0.00091 -0.00027 -0.39572 0.26800 -0.28553 6 3 H 1S -0.00096 0.00023 0.39593 0.26624 -0.28383 7 4 C 1S -0.00013 0.00013 0.00031 -0.05992 -0.54590 8 1PX -0.00007 0.00008 0.00106 0.59488 0.20028 9 1PY -0.00179 0.00057 0.43187 -0.00016 -0.00103 10 1PZ 0.70713 -0.70708 0.00063 0.00005 -0.00013 11 5 H 1S -0.00093 -0.00032 -0.39719 -0.26552 0.28413 12 6 H 1S 0.00094 0.00018 0.39558 -0.26611 0.28274 11 12 V V Eigenvalues -- 0.23857 0.23914 1 1 C 1S -0.01166 -0.37269 2 1PX 0.00851 0.29839 3 1PY 0.49496 -0.01358 4 1PZ -0.00030 0.00008 5 2 H 1S -0.34616 0.37661 6 3 H 1S 0.36853 0.35721 7 4 C 1S -0.00937 -0.37433 8 1PX -0.00832 -0.29990 9 1PY -0.49421 0.01425 10 1PZ -0.00031 -0.00014 11 5 H 1S 0.36633 0.35833 12 6 H 1S -0.34721 0.37920 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11645 2 1PX -0.06548 1.03203 3 1PY 0.00001 0.00001 1.13786 4 1PZ 0.00004 0.00003 0.00004 0.99993 5 2 H 1S 0.55394 -0.42383 0.69539 -0.00039 0.85678 6 3 H 1S 0.55397 -0.42397 -0.69528 0.00032 -0.00535 7 4 C 1S 0.32511 0.51278 -0.00003 -0.00019 -0.00391 8 1PX -0.51254 -0.60976 0.00005 0.00001 0.01647 9 1PY -0.00003 -0.00003 0.11722 -0.00056 -0.01160 10 1PZ 0.00010 0.00008 0.00056 1.00000 -0.00010 11 5 H 1S -0.00391 -0.01653 -0.01165 0.00012 -0.02607 12 6 H 1S -0.00392 -0.01655 0.01166 -0.00003 0.09117 6 7 8 9 10 6 3 H 1S 0.85679 7 4 C 1S -0.00390 1.11638 8 1PX 0.01648 0.06527 1.03199 9 1PY 0.01161 0.00000 0.00001 1.13808 10 1PZ 0.00005 -0.00006 0.00001 -0.00004 1.00007 11 5 H 1S 0.09118 0.55377 0.42396 0.69545 0.00047 12 6 H 1S -0.02602 0.55395 0.42418 -0.69518 -0.00025 11 12 11 5 H 1S 0.85681 12 6 H 1S -0.00511 0.85682 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11645 2 1PX 0.00000 1.03203 3 1PY 0.00000 0.00000 1.13786 4 1PZ 0.00000 0.00000 0.00000 0.99993 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85678 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85679 7 4 C 1S 0.00000 1.11638 8 1PX 0.00000 0.00000 1.03199 9 1PY 0.00000 0.00000 0.00000 1.13808 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00007 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85681 12 6 H 1S 0.00000 0.85682 Gross orbital populations: 1 1 1 C 1S 1.11645 2 1PX 1.03203 3 1PY 1.13786 4 1PZ 0.99993 5 2 H 1S 0.85678 6 3 H 1S 0.85679 7 4 C 1S 1.11638 8 1PX 1.03199 9 1PY 1.13808 10 1PZ 1.00007 11 5 H 1S 0.85681 12 6 H 1S 0.85682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286270 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856780 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856786 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286527 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856815 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856822 Mulliken charges: 1 1 C -0.286270 2 H 0.143220 3 H 0.143214 4 C -0.286527 5 H 0.143185 6 H 0.143178 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000164 4 C -0.000164 APT charges: 1 1 C -0.339079 2 H 0.169608 3 H 0.169616 4 C -0.339389 5 H 0.169600 6 H 0.169644 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000145 4 C -0.000145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= 0.0006 Z= 0.0003 Tot= 0.0009 N-N= 2.749770212904D+01 E-N=-4.056128641153D+01 KE=-6.985387193346D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987206 -0.958240 2 O -0.757043 -0.745510 3 O -0.588534 -0.547951 4 O -0.531592 -0.456755 5 O -0.442567 -0.437431 6 O -0.392311 -0.346806 7 V 0.042577 -0.210545 8 V 0.200636 -0.204087 9 V 0.210984 -0.127126 10 V 0.231628 -0.190842 11 V 0.238569 -0.160147 12 V 0.239140 -0.189406 Total kinetic energy from orbitals=-6.985387193346D+00 Exact polarizability: 28.975 0.000 11.793 -0.005 0.000 3.422 Approx polarizability: 20.769 0.000 7.616 -0.003 0.000 2.128 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 --- -22.9180 -14.1099 -11.1833 0.0001 0.0007 0.0044 Low frequencies --- 837.4417 868.9276 1048.7501 Diagonal vibrational polarizability: 0.8710991 1.2572760 3.3570748 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 -- 837.4416 868.9271 1048.7500 Red. masses -- 1.0540 1.0078 1.5405 Frc consts -- 0.4355 0.4483 0.9983 IR Inten -- 22.5436 0.0001 0.0005 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 -- 1067.8691 1131.1657 1323.6773 Red. masses -- 1.1607 1.5967 1.0103 Frc consts -- 0.7799 1.2037 1.0429 IR Inten -- 142.2531 0.0001 0.0021 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 0.50 -0.45 0.19 0.00 -0.43 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 -- 1333.6449 1778.4446 2708.9541 Red. masses -- 1.1037 7.6087 1.0828 Frc consts -- 1.1566 14.1789 4.6819 IR Inten -- 26.2869 0.0000 0.0020 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 -0.40 -0.31 0.00 0.11 -0.30 0.00 -0.30 0.40 0.00 3 1 -0.40 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 0.30 0.00 -0.11 -0.30 0.00 -0.30 -0.40 0.00 6 1 -0.39 -0.30 0.00 -0.11 0.30 0.00 0.30 -0.40 0.00 10 11 12 A A A Frequencies -- 2742.8639 2783.8876 2788.8235 Red. masses -- 1.1050 1.0565 1.0552 Frc consts -- 4.8978 4.8241 4.8351 IR Inten -- 109.6418 0.3904 136.4088 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 -0.04 0.00 0.00 2 1 0.30 -0.40 0.00 -0.29 0.44 0.00 0.26 -0.39 0.00 3 1 -0.30 -0.39 0.00 -0.29 -0.44 0.00 0.26 0.39 0.00 4 6 0.00 0.07 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 5 1 -0.30 -0.40 0.00 0.25 0.39 0.00 0.29 0.43 0.00 6 1 0.30 -0.39 0.00 0.26 -0.40 0.00 0.29 -0.44 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 -- 11.70873 60.62646 72.33517 X 1.00000 0.00001 0.00003 Y -0.00001 1.00000 0.00000 Z -0.00003 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.39737 1.42865 1.19740 Rotational constants (GHZ): 154.13638 29.76821 24.94971 Zero-point vibrational energy 122105.5 (Joules/Mol) 29.18392 (Kcal/Mol) Vibrational temperatures: 1204.89 1250.19 1508.92 1536.42 1627.49 (Kelvin) 1904.47 1918.82 2558.78 3897.58 3946.36 4005.39 4012.49 Zero-point correction= 0.046508 (Hartree/Particle) Thermal correction to Energy= 0.049571 Thermal correction to Enthalpy= 0.050516 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 31.107 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 2.324 0.592 Q Log10(Q) Ln(Q) Total Bot 0.639801D-11 -11.193955 -25.775034 Total V=0 0.157754D+11 10.197982 23.481720 Vib (Bot) 0.427580D-21 -21.368982 -49.203900 Vib (V=0) 0.105428D+01 0.022954 0.052854 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.256512D+04 3.409107 7.849759 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127979 -0.000106758 -0.000061348 2 1 0.000038642 -0.000031939 0.000037772 3 1 -0.000010052 0.000002852 -0.000042602 4 6 0.000080385 0.000283914 0.000169184 5 1 -0.000078607 -0.000034332 -0.000075226 6 1 0.000097610 -0.000113736 -0.000027781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283914 RMS 0.000102564 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000179024 RMS 0.000073299 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 0.27147 R2 0.01307 0.27153 R3 0.03152 0.03153 0.78842 R4 0.00098 0.00117 0.03150 0.27146 R5 0.00117 0.00098 0.03151 0.01310 0.27164 A1 0.00214 0.00214 -0.03313 -0.00064 -0.00064 A2 0.01856 -0.02070 0.01657 -0.00143 0.00207 A3 -0.02070 0.01856 0.01656 0.00207 -0.00143 A4 -0.00143 0.00207 0.01655 0.01854 -0.02070 A5 0.00206 -0.00143 0.01654 -0.02071 0.01853 A6 -0.00063 -0.00064 -0.03309 0.00217 0.00217 D1 0.00000 -0.00001 -0.00003 0.00000 -0.00001 D2 0.00000 0.00000 -0.00001 0.00000 0.00000 D3 0.00000 0.00000 -0.00002 0.00000 -0.00001 D4 0.00000 0.00000 0.00000 0.00000 0.00001 A1 A2 A3 A4 A5 A1 0.05945 A2 -0.02973 0.07327 A3 -0.02972 -0.04354 0.07326 A4 -0.00138 -0.00204 0.00342 0.07322 A5 -0.00138 0.00342 -0.00204 -0.04348 0.07319 A6 0.00276 -0.00138 -0.00138 -0.02974 -0.02971 D1 0.00000 -0.00002 0.00002 -0.00003 0.00001 D2 0.00000 -0.00003 0.00002 0.00003 0.00000 D3 0.00000 0.00002 -0.00001 -0.00004 0.00001 D4 0.00000 0.00002 -0.00001 0.00002 0.00000 A6 D1 D2 D3 D4 A6 0.05945 D1 0.00001 0.02420 D2 -0.00001 0.00525 0.03226 D3 0.00001 0.00521 -0.02180 0.03226 D4 -0.00001 -0.01373 0.00520 0.00525 0.02419 ITU= 0 Eigenvalues --- 0.02092 0.03792 0.05406 0.08492 0.08830 Eigenvalues --- 0.10304 0.10992 0.26648 0.27092 0.27944 Eigenvalues --- 0.28257 0.80075 Angle between quadratic step and forces= 51.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00097642 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04424 -0.00003 0.00000 -0.00016 -0.00016 2.04407 R2 2.04405 0.00001 0.00000 0.00002 0.00002 2.04407 R3 2.50802 0.00018 0.00000 0.00032 0.00032 2.50835 R4 2.04431 -0.00003 0.00000 -0.00024 -0.00024 2.04407 R5 2.04369 0.00010 0.00000 0.00038 0.00038 2.04407 A1 1.97261 -0.00002 0.00000 -0.00013 -0.00013 1.97248 A2 2.15522 0.00001 0.00000 0.00013 0.00013 2.15535 A3 2.15536 0.00000 0.00000 0.00000 0.00000 2.15535 A4 2.15587 -0.00005 0.00000 -0.00052 -0.00052 2.15535 A5 2.15645 -0.00009 0.00000 -0.00110 -0.00110 2.15535 A6 1.97086 0.00013 0.00000 0.00162 0.00162 1.97248 D1 0.00241 -0.00006 0.00000 -0.00241 -0.00241 0.00000 D2 -3.13994 -0.00003 0.00000 -0.00165 -0.00165 -3.14159 D3 -3.13949 -0.00005 0.00000 -0.00210 -0.00210 3.14159 D4 0.00135 -0.00002 0.00000 -0.00135 -0.00135 0.00000 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.001836 0.001800 NO RMS Displacement 0.000976 0.001200 YES Predicted change in Energy=-3.869295D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C2H4|LH3115|19-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.5553195224,-0.4714855287,-0.0903291809|H,-2.6 281783038,-0.4426302777,0.0451395393|H,-1.2065571738,-1.4067542336,-0. 5070222818|C,-0.7504423501,0.5364759649,0.2221082648|H,-1.0985191662,1 .471348779,0.6406187007|H,0.3220666064,0.5094167261,0.0857858079||Vers ion=EM64W-G09RevD.01|State=1-A|HF=0.0251117|RMSD=3.033e-010|RMSF=1.026 e-004|ZeroPoint=0.0465075|Thermal=0.0495714|Dipole=-0.0000192,0.000242 6,0.000247|DipoleDeriv=-0.3327334,0.0050992,-0.0004828,0.0051125,-0.33 31061,0.0081315,-0.0005178,0.0081555,-0.3513988,0.2330569,0.0488714,0. 0132182,-0.0156486,0.1100738,-0.0252998,-0.0126932,-0.0327803,0.165692 4,0.0997974,-0.0539019,-0.0126756,0.010606,0.2232524,0.0172012,0.01325 44,0.0246323,0.1857996,-0.3329908,0.0047665,-0.0006392,0.0046777,-0.33 35842,0.0080771,-0.0005828,0.008109,-0.3515915,0.099863,-0.053735,-0.0 126262,0.0106615,0.2231054,0.0171774,0.0133316,0.0247411,0.1858305,0.2 330067,0.0488991,0.0132053,-0.0154105,0.1102576,-0.0252879,-0.0127917, -0.032857,0.1656686|Polar=18.0140902,8.2477033,20.5494471,1.6231307,5. 9393515,5.6259137|HyperPolar=-0.0193836,0.0054544,-0.0024809,-0.006925 5,-0.0059471,-0.0083002,0.0022272,0.0033195,0.0122033,0.0116709|PG=C01 [X(C2H4)]|NImag=0||0.58774567,0.23217513,0.65229322,0.04062220,0.1827 7213,0.20028859,-0.22107056,0.00638432,0.02308614,0.26864041,0.0092584 7,-0.03699119,0.00151715,0.00233525,0.04260353,0.02422348,0.00183652,- 0.04549762,-0.02743936,0.00759924,0.02928367,-0.05702895,0.05632683,0. 02425021,-0.01304160,0.01913453,0.01021675,0.06429582,0.05345590,-0.17 632133,-0.05966511,0.00686064,-0.00230764,-0.00519675,-0.05630772,0.21 614062,0.02310203,-0.05998226,-0.07023620,0.00526859,-0.00662525,0.005 36094,-0.02743804,0.08423116,0.06011155,-0.28216157,-0.26476500,-0.080 46681,-0.03385284,-0.02832063,-0.00676024,0.00631220,-0.00179631,-0.00 075566,0.58785024,-0.26475278,-0.40020805,-0.10750292,-0.01333107,-0.0 0236144,-0.00187983,-0.01678928,-0.03645277,-0.01522723,0.23258519,0.6 5204727,-0.08046701,-0.10750215,-0.09088673,-0.00072861,-0.00015491,0. 00621844,-0.00678088,-0.01696561,0.00014995,0.04046021,0.18289142,0.20 046540,0.00631022,-0.01679008,-0.00678189,0.00055977,-0.00068294,-0.00 085863,-0.00109794,-0.00168549,0.00061788,-0.05694686,0.05620452,0.024 27717,0.06425065,-0.00180593,-0.03640666,-0.01697369,-0.00052856,-0.00 054223,0.00163008,-0.00168182,-0.00051689,-0.00404308,0.05330901,-0.17 610180,-0.05983697,-0.05616978,0.21586871,-0.00072313,-0.01521612,0.00 013011,-0.00079008,0.00164292,-0.00367153,0.00060442,-0.00402802,0.008 28378,0.02309971,-0.06019900,-0.07047129,-0.02750898,0.08445408,0.0603 8143,-0.03379488,-0.01333120,-0.00070983,-0.00123515,-0.00172468,0.000 61800,0.00056047,-0.00052701,-0.00079480,-0.22120122,0.00608341,0.0232 3913,-0.01307584,0.00687709,0.00531805,0.26874667,-0.02833078,-0.00236 603,-0.00014760,-0.00172057,-0.00040102,-0.00398925,-0.00068255,-0.000 54196,0.00164668,0.00898774,-0.03692323,0.00156819,0.01912376,-0.00230 110,-0.00665383,0.00262240,0.04253335,-0.00675758,-0.00190817,0.006201 91,0.00060334,-0.00397914,0.00830607,-0.00085248,0.00162437,-0.0036700 3,0.02442281,0.00191749,-0.04547572,0.01025444,-0.00523037,0.00534749, -0.02767055,0.00757584,0.02929026||0.00012798,0.00010676,0.00006135,-0 .00003864,0.00003194,-0.00003777,0.00001005,-0.00000285,0.00004260,-0. 00008039,-0.00028391,-0.00016918,0.00007861,0.00003433,0.00007523,-0.0 0009761,0.00011374,0.00002778|||@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 19:04:12 2018.