Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74278/Gau-26154.inp -scrdir=/home/scan-user-1/run/74278/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 26155. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 11-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4011803.cx1b/rwf -------------------------------- # opt freq am1 geom=connectivity -------------------------------- 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=700000,71=1/1,2,3; 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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=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=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- cis-butadiene optimisation -------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.5174 1.17024 -1.1696 H 0.01392 1.1712 -2.09836 H -1.5874 1.16812 -1.16748 C 0.1602 1.17169 0.00404 C 1.70019 1.17474 0.00404 H 2.23336 1.17589 0.93175 C 2.38244 1.17598 -1.1669 H -0.3748 1.17072 0.93069 H 3.45243 1.17598 -1.16267 H 1.85111 1.17696 -2.09566 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) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.54 estimate D2E/DX2 ! ! R5 R(4,8) 1.07 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.3552 estimate D2E/DX2 ! ! R8 R(7,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,8) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,8) 120.0 estimate D2E/DX2 ! ! A7 A(4,5,6) 119.8865 estimate D2E/DX2 ! ! A8 A(4,5,7) 120.2269 estimate D2E/DX2 ! ! A9 A(6,5,7) 119.8865 estimate D2E/DX2 ! ! A10 A(5,7,9) 120.0 estimate D2E/DX2 ! ! A11 A(5,7,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,7,10) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,8) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,8) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,5,6) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,5,7) 0.0 estimate D2E/DX2 ! ! D7 D(8,4,5,6) 0.0 estimate D2E/DX2 ! ! D8 D(8,4,5,7) 180.0 estimate D2E/DX2 ! ! D9 D(4,5,7,9) -179.8687 estimate D2E/DX2 ! ! D10 D(4,5,7,10) 0.1313 estimate D2E/DX2 ! ! D11 D(6,5,7,9) 0.1313 estimate D2E/DX2 ! ! D12 D(6,5,7,10) -179.8687 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517403 1.170236 -1.169596 2 1 0 0.013922 1.171199 -2.098355 3 1 0 -1.587398 1.168117 -1.167477 4 6 0 0.160196 1.171692 0.004041 5 6 0 1.700193 1.174742 0.004041 6 1 0 2.233355 1.175888 0.931746 7 6 0 2.382435 1.175980 -1.166903 8 1 0 -0.374803 1.170722 0.930689 9 1 0 3.452427 1.175975 -1.162666 10 1 0 1.851109 1.176961 -2.095661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 C 2.509019 2.695106 3.490094 1.540000 0.000000 6 H 3.461552 3.755985 4.359468 2.271265 1.070000 7 C 2.899845 2.545090 3.969841 2.511867 1.355200 8 H 2.105120 3.053885 2.423364 1.070000 2.272510 9 H 3.969840 3.563545 5.039834 3.492851 2.105120 10 H 2.543126 1.837198 3.561592 2.695916 2.105120 6 7 8 9 10 6 H 0.000000 7 C 2.103938 0.000000 8 H 2.608164 3.464431 0.000000 9 H 2.423365 1.070000 4.362322 0.000000 10 H 3.051444 1.070000 3.756796 1.853294 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.448981 -0.547983 0.000158 2 1 0 -0.918001 -1.476940 0.000224 3 1 0 -2.518978 -0.545466 0.000231 4 6 0 -0.770944 0.625402 -0.000016 5 6 0 0.769056 0.624829 -0.000121 6 1 0 1.302564 1.552336 -0.000259 7 6 0 1.450863 -0.546369 -0.000039 8 1 0 -1.305599 1.552248 -0.000082 9 1 0 2.520855 -0.542530 0.002012 10 1 0 0.919195 -1.474929 -0.002025 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1485831 6.1174796 4.6363015 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0861894631 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879912. SCF Done: E(RAM1) = 0.633373741481E-01 A.U. after 12 cycles Convg = 0.3402D-08 -V/T = 1.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.31346 -1.12275 -0.87853 -0.71356 -0.62571 Alpha occ. eigenvalues -- -0.54521 -0.51598 -0.45716 -0.44328 -0.42842 Alpha occ. eigenvalues -- -0.34552 Alpha virt. eigenvalues -- 0.01874 0.07540 0.13919 0.15429 0.16402 Alpha virt. eigenvalues -- 0.17272 0.18745 0.19452 0.20388 0.20886 Alpha virt. eigenvalues -- 0.21772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217920 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.884783 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.885904 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138630 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138934 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873003 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.217952 0.000000 0.000000 0.000000 8 H 0.000000 0.872404 0.000000 0.000000 9 H 0.000000 0.000000 0.885401 0.000000 10 H 0.000000 0.000000 0.000000 0.885067 Mulliken atomic charges: 1 1 C -0.217920 2 H 0.115217 3 H 0.114096 4 C -0.138630 5 C -0.138934 6 H 0.126997 7 C -0.217952 8 H 0.127596 9 H 0.114599 10 H 0.114933 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011392 4 C -0.011034 5 C -0.011937 7 C 0.011579 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0018 Y= 0.0040 Z= -0.0001 Tot= 0.0044 N-N= 7.008618946314D+01 E-N=-1.118740482762D+02 KE=-1.339251741099D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023474802 0.000048142 0.045294471 2 1 0.000464533 -0.000004731 -0.020566308 3 1 -0.019254543 -0.000041938 -0.004686864 4 6 0.057451516 0.000164571 -0.040209807 5 6 -0.056737121 -0.000122194 -0.039285089 6 1 0.001561538 -0.000045480 0.019946734 7 6 -0.024345797 -0.000036288 0.045096455 8 1 -0.001524753 -0.000003200 0.019805782 9 1 0.019118039 0.000060149 -0.004580129 10 1 -0.000208214 -0.000019030 -0.020815245 ------------------------------------------------------------------- Cartesian Forces: Max 0.057451516 RMS 0.024041377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060611759 RMS 0.016251941 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01459 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-2.80721335D-02 EMin= 2.36824119D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.962 Iteration 1 RMS(Cart)= 0.12107431 RMS(Int)= 0.00583018 Iteration 2 RMS(Cart)= 0.00804155 RMS(Int)= 0.00002547 Iteration 3 RMS(Cart)= 0.00004031 RMS(Int)= 0.00000112 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01808 0.00000 0.04345 0.04345 2.06545 R2 2.02201 0.01925 0.00000 0.04624 0.04624 2.06825 R3 2.56096 -0.01970 0.00000 -0.03340 -0.03340 2.52756 R4 2.91018 -0.06061 0.00000 -0.18614 -0.18614 2.72404 R5 2.02201 0.01791 0.00000 0.04305 0.04305 2.06505 R6 2.02201 0.01807 0.00000 0.04342 0.04342 2.06543 R7 2.56096 -0.01976 0.00000 -0.03350 -0.03350 2.52745 R8 2.02201 0.01910 0.00000 0.04589 0.04589 2.06790 R9 2.02201 0.01817 0.00000 0.04366 0.04366 2.06567 A1 2.09241 -0.00980 0.00000 -0.05011 -0.05011 2.04231 A2 2.09836 0.01004 0.00000 0.05135 0.05135 2.14970 A3 2.09241 -0.00024 0.00000 -0.00124 -0.00124 2.09118 A4 2.09440 0.02282 0.00000 0.08849 0.08849 2.18289 A5 2.09440 -0.00273 0.00000 0.00014 0.00014 2.09453 A6 2.09440 -0.02009 0.00000 -0.08863 -0.08863 2.00576 A7 2.09241 -0.01974 0.00000 -0.08728 -0.08728 2.00514 A8 2.09836 0.02211 0.00000 0.08576 0.08576 2.18411 A9 2.09241 -0.00238 0.00000 0.00152 0.00152 2.09393 A10 2.09440 -0.00057 0.00000 -0.00291 -0.00291 2.09149 A11 2.09440 0.01055 0.00000 0.05397 0.05397 2.14837 A12 2.09440 -0.00998 0.00000 -0.05106 -0.05106 2.04333 D1 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D2 3.14159 0.00001 0.00000 0.00014 0.00015 -3.14145 D3 3.14159 -0.00001 0.00000 -0.00014 -0.00014 3.14145 D4 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D5 3.14159 0.00001 0.00000 0.00024 0.00023 -3.14136 D6 0.00000 0.00001 0.00000 0.00033 0.00032 0.00032 D7 0.00000 0.00000 0.00000 0.00006 0.00006 0.00006 D8 -3.14159 0.00000 0.00000 0.00015 0.00015 -3.14144 D9 -3.13930 -0.00005 0.00000 -0.00089 -0.00089 -3.14020 D10 0.00229 -0.00004 0.00000 -0.00067 -0.00068 0.00162 D11 0.00229 -0.00005 0.00000 -0.00080 -0.00080 0.00149 D12 -3.13930 -0.00003 0.00000 -0.00058 -0.00058 -3.13988 Item Value Threshold Converged? Maximum Force 0.060612 0.000450 NO RMS Force 0.016252 0.000300 NO Maximum Displacement 0.314023 0.001800 NO RMS Displacement 0.125079 0.001200 NO Predicted change in Energy=-1.527909D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557859 1.170230 -1.153536 2 1 0 -0.151986 1.170819 -2.168375 3 1 0 -1.647793 1.168111 -1.054015 4 6 0 0.209937 1.171844 -0.058337 5 6 0 1.651435 1.174493 -0.057390 6 1 0 2.110722 1.175289 0.934405 7 6 0 2.421978 1.176059 -1.150592 8 1 0 -0.251191 1.171010 0.932382 9 1 0 3.511506 1.176721 -1.048661 10 1 0 2.017283 1.176935 -2.166022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092992 0.000000 3 H 1.094470 1.865273 0.000000 4 C 1.337525 2.140852 2.107736 0.000000 5 C 2.466280 2.776436 3.446478 1.441501 0.000000 6 H 3.388341 3.840197 4.252095 2.144419 1.092979 7 C 2.979845 2.767888 4.070925 2.467015 1.337471 8 H 2.108341 3.102344 2.428227 1.092779 2.144679 9 H 4.070721 3.830792 5.159309 3.446900 2.107720 10 H 2.767043 2.169279 3.830067 2.776483 2.140135 6 7 8 9 10 6 H 0.000000 7 C 2.108101 0.000000 8 H 2.361918 3.388899 0.000000 9 H 2.427910 1.094285 4.252346 0.000000 10 H 3.101835 1.093104 3.840067 1.865797 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.489711 -0.515879 0.000139 2 1 0 -1.084753 -1.531083 0.000405 3 1 0 -2.579557 -0.415375 0.000180 4 6 0 -0.720926 0.578627 -0.000107 5 6 0 0.720575 0.578274 -0.000019 6 1 0 1.180757 1.569655 -0.000024 7 6 0 1.490134 -0.515622 -0.000031 8 1 0 -1.181160 1.569762 -0.000231 9 1 0 2.579752 -0.414673 0.001367 10 1 0 1.084525 -1.530686 -0.001591 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6768390 5.9921467 4.6457959 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1815568789 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879912. SCF Done: E(RAM1) = 0.494119093421E-01 A.U. after 11 cycles Convg = 0.7985D-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 0.000479727 -0.000004397 0.007115286 2 1 -0.000719539 0.000001948 -0.002578801 3 1 -0.003029189 -0.000005249 -0.003431224 4 6 -0.003048401 0.000017986 -0.008803475 5 6 0.003224747 0.000013289 -0.008340420 6 1 0.003736176 -0.000032643 0.007509360 7 6 -0.000833844 0.000013466 0.006968903 8 1 -0.003784246 -0.000002606 0.007580035 9 1 0.003121748 0.000036559 -0.003441480 10 1 0.000852820 -0.000038352 -0.002578182 ------------------------------------------------------------------- Cartesian Forces: Max 0.008803475 RMS 0.003941599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010101692 RMS 0.003244628 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.39D-02 DEPred=-1.53D-02 R= 9.11D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0001D-01 Trust test= 9.11D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01515 0.01516 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15366 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16501 0.21538 0.22000 Eigenvalues --- 0.33909 0.35078 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38713 0.53930 0.54662 RFO step: Lambda=-1.26536542D-03 EMin= 2.36824178D-03 Quartic linear search produced a step of 0.00536. Iteration 1 RMS(Cart)= 0.02631940 RMS(Int)= 0.00010947 Iteration 2 RMS(Cart)= 0.00012280 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06545 0.00213 0.00023 0.00745 0.00769 2.07314 R2 2.06825 0.00270 0.00025 0.00912 0.00937 2.07762 R3 2.52756 0.00097 -0.00018 0.00047 0.00029 2.52784 R4 2.72404 0.01010 -0.00100 0.02808 0.02708 2.75113 R5 2.06505 0.00847 0.00023 0.02450 0.02473 2.08978 R6 2.06543 0.00838 0.00023 0.02429 0.02452 2.08995 R7 2.52745 0.00103 -0.00018 0.00058 0.00040 2.52785 R8 2.06790 0.00279 0.00025 0.00933 0.00957 2.07747 R9 2.06567 0.00208 0.00023 0.00733 0.00757 2.07324 A1 2.04231 -0.00366 -0.00027 -0.02478 -0.02505 2.01726 A2 2.14970 -0.00031 0.00028 0.00007 0.00035 2.15005 A3 2.09118 0.00397 -0.00001 0.02471 0.02470 2.11588 A4 2.18289 0.00257 0.00047 0.01513 0.01561 2.19850 A5 2.09453 -0.00152 0.00000 -0.00734 -0.00734 2.08719 A6 2.00576 -0.00104 -0.00047 -0.00779 -0.00826 1.99750 A7 2.00514 -0.00094 -0.00047 -0.00726 -0.00773 1.99741 A8 2.18411 0.00237 0.00046 0.01411 0.01457 2.19869 A9 2.09393 -0.00143 0.00001 -0.00685 -0.00684 2.08709 A10 2.09149 0.00392 -0.00002 0.02433 0.02432 2.11580 A11 2.14837 -0.00016 0.00029 0.00111 0.00140 2.14977 A12 2.04333 -0.00377 -0.00027 -0.02544 -0.02572 2.01762 D1 -0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00010 D2 -3.14145 0.00000 0.00000 -0.00017 -0.00017 3.14157 D3 3.14145 0.00000 0.00000 0.00009 0.00009 3.14154 D4 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D5 -3.14136 0.00000 0.00000 0.00029 0.00029 -3.14107 D6 0.00032 0.00000 0.00000 0.00016 0.00016 0.00049 D7 0.00006 0.00000 0.00000 0.00039 0.00039 0.00046 D8 -3.14144 0.00000 0.00000 0.00026 0.00027 -3.14118 D9 -3.14020 -0.00003 0.00000 -0.00095 -0.00095 -3.14115 D10 0.00162 -0.00004 0.00000 -0.00125 -0.00125 0.00036 D11 0.00149 -0.00003 0.00000 -0.00108 -0.00108 0.00041 D12 -3.13988 -0.00004 0.00000 -0.00138 -0.00139 -3.14127 Item Value Threshold Converged? Maximum Force 0.010102 0.000450 NO RMS Force 0.003245 0.000300 NO Maximum Displacement 0.073045 0.001800 NO RMS Displacement 0.026277 0.001200 NO Predicted change in Energy=-6.371189D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581724 1.170243 -1.148025 2 1 0 -0.190360 1.170869 -2.172902 3 1 0 -1.677484 1.168255 -1.058319 4 6 0 0.202860 1.171814 -0.064602 5 6 0 1.658691 1.174411 -0.063243 6 1 0 2.115381 1.174857 0.944015 7 6 0 2.445504 1.176167 -1.145055 8 1 0 -0.255767 1.171086 0.941679 9 1 0 3.540995 1.177671 -1.053020 10 1 0 2.055936 1.176140 -2.170669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097059 0.000000 3 H 1.099427 1.858451 0.000000 4 C 1.337678 2.144657 2.126777 0.000000 5 C 2.489222 2.805291 3.481418 1.455833 0.000000 6 H 3.413361 3.877065 4.288964 2.162187 1.105955 7 C 3.027235 2.829183 4.123907 2.489347 1.337682 8 H 2.114973 3.115267 2.453829 1.105866 2.162182 9 H 4.123821 3.895792 5.218490 3.481401 2.126674 10 H 2.828973 2.246304 3.895614 2.805250 2.144540 6 7 8 9 10 6 H 0.000000 7 C 2.114993 0.000000 8 H 2.371153 3.413407 0.000000 9 H 2.453678 1.099352 4.288855 0.000000 10 H 3.115252 1.097109 3.876946 1.858640 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513586 -0.510043 0.000106 2 1 0 -1.123230 -1.535305 0.000346 3 1 0 -2.609258 -0.419259 0.000006 4 6 0 -0.727934 0.572607 -0.000108 5 6 0 0.727899 0.572533 0.000056 6 1 0 1.185581 1.579341 0.000354 7 6 0 1.513649 -0.510052 -0.000079 8 1 0 -1.185571 1.579338 -0.000371 9 1 0 2.609232 -0.419097 0.000483 10 1 0 1.123073 -1.535283 -0.000667 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8538079 5.8223149 4.5515400 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.8979879926 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879912. SCF Done: E(RAM1) = 0.489110033262E-01 A.U. after 10 cycles Convg = 0.7107D-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 0.002318069 0.000009759 0.004301071 2 1 -0.000272822 -0.000002563 0.000002783 3 1 0.001074095 0.000000761 -0.001092026 4 6 0.003955539 0.000013248 -0.002813901 5 6 -0.003909776 -0.000008837 -0.002732395 6 1 -0.000631066 -0.000007423 -0.000452736 7 6 -0.002428334 -0.000011442 0.004282164 8 1 0.000611081 0.000001140 -0.000405308 9 1 -0.001028565 0.000011063 -0.001111594 10 1 0.000311779 -0.000005707 0.000021942 ------------------------------------------------------------------- Cartesian Forces: Max 0.004301071 RMS 0.001829176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007685979 RMS 0.001887753 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.01D-04 DEPred=-6.37D-04 R= 7.86D-01 SS= 1.41D+00 RLast= 7.37D-02 DXNew= 8.4853D-01 2.2097D-01 Trust test= 7.86D-01 RLast= 7.37D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01515 0.01515 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.11579 0.16000 0.16000 Eigenvalues --- 0.16000 0.16043 0.16501 0.21999 0.24300 Eigenvalues --- 0.31477 0.37091 0.37230 0.37230 0.37230 Eigenvalues --- 0.37803 0.43044 0.53930 0.65671 RFO step: Lambda=-2.17894264D-04 EMin= 2.36824337D-03 Quartic linear search produced a step of -0.16782. Iteration 1 RMS(Cart)= 0.01433240 RMS(Int)= 0.00007197 Iteration 2 RMS(Cart)= 0.00007065 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07314 -0.00010 -0.00129 0.00245 0.00116 2.07430 R2 2.07762 -0.00116 -0.00157 0.00061 -0.00097 2.07665 R3 2.52784 -0.00443 -0.00005 -0.00686 -0.00691 2.52093 R4 2.75113 -0.00769 -0.00455 -0.01185 -0.01640 2.73473 R5 2.08978 -0.00062 -0.00415 0.00774 0.00359 2.09338 R6 2.08995 -0.00067 -0.00412 0.00754 0.00343 2.09338 R7 2.52785 -0.00443 -0.00007 -0.00682 -0.00689 2.52096 R8 2.07747 -0.00112 -0.00161 0.00078 -0.00082 2.07665 R9 2.07324 -0.00013 -0.00127 0.00233 0.00106 2.07430 A1 2.01726 -0.00087 0.00420 -0.01367 -0.00947 2.00779 A2 2.15005 -0.00034 -0.00006 -0.00222 -0.00228 2.14777 A3 2.11588 0.00121 -0.00415 0.01589 0.01174 2.12762 A4 2.19850 -0.00185 -0.00262 -0.00206 -0.00468 2.19382 A5 2.08719 0.00133 0.00123 0.00297 0.00421 2.09139 A6 1.99750 0.00052 0.00139 -0.00092 0.00047 1.99797 A7 1.99741 0.00053 0.00130 -0.00067 0.00063 1.99803 A8 2.19869 -0.00187 -0.00245 -0.00253 -0.00498 2.19371 A9 2.08709 0.00134 0.00115 0.00320 0.00435 2.09145 A10 2.11580 0.00122 -0.00408 0.01580 0.01172 2.12753 A11 2.14977 -0.00032 -0.00023 -0.00170 -0.00194 2.14783 A12 2.01762 -0.00090 0.00432 -0.01410 -0.00979 2.00783 D1 -0.00010 0.00000 0.00001 0.00005 0.00006 -0.00004 D2 3.14157 0.00000 0.00003 -0.00002 0.00001 3.14157 D3 3.14154 0.00000 -0.00002 0.00002 0.00000 3.14155 D4 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D5 -3.14107 0.00000 -0.00005 -0.00018 -0.00023 -3.14130 D6 0.00049 0.00000 -0.00003 -0.00011 -0.00014 0.00035 D7 0.00046 0.00000 -0.00007 -0.00011 -0.00018 0.00028 D8 -3.14118 0.00000 -0.00004 -0.00004 -0.00009 -3.14126 D9 -3.14115 -0.00001 0.00016 -0.00068 -0.00052 3.14152 D10 0.00036 -0.00001 0.00021 -0.00063 -0.00041 -0.00005 D11 0.00041 -0.00001 0.00018 -0.00061 -0.00043 -0.00002 D12 -3.14127 0.00000 0.00023 -0.00055 -0.00032 -3.14159 Item Value Threshold Converged? Maximum Force 0.007686 0.000450 NO RMS Force 0.001888 0.000300 NO Maximum Displacement 0.036043 0.001800 NO RMS Displacement 0.014352 0.001200 NO Predicted change in Energy=-1.312251D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570077 1.170361 -1.145431 2 1 0 -0.171287 1.171073 -2.168102 3 1 0 -1.666658 1.168376 -1.073854 4 6 0 0.207210 1.171769 -0.061257 5 6 0 1.654363 1.174335 -0.059784 6 1 0 2.112348 1.174878 0.948878 7 6 0 2.433743 1.176063 -1.142475 8 1 0 -0.252765 1.170963 0.946498 9 1 0 3.530178 1.178055 -1.068685 10 1 0 2.036977 1.175639 -2.165929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097674 0.000000 3 H 1.098916 1.852976 0.000000 4 C 1.334020 2.140573 2.129963 0.000000 5 C 2.475233 2.788909 3.472399 1.447156 0.000000 6 H 3.403169 3.864009 4.286301 2.156371 1.107768 7 C 3.003827 2.799664 4.100982 2.475176 1.334037 8 H 2.115858 3.115665 2.465952 1.107767 2.156329 9 H 4.100980 3.861296 5.196847 3.472328 2.129924 10 H 2.799674 2.208270 3.861294 2.788854 2.140617 6 7 8 9 10 6 H 0.000000 7 C 2.115905 0.000000 8 H 2.365118 3.403110 0.000000 9 H 2.465930 1.098917 4.286219 0.000000 10 H 3.115719 1.097671 3.863955 1.852997 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501931 -0.509432 0.000044 2 1 0 -1.104164 -1.532501 0.000222 3 1 0 -2.598442 -0.436757 -0.000031 4 6 0 -0.723558 0.573963 -0.000065 5 6 0 0.723598 0.573988 0.000073 6 1 0 1.182593 1.582191 0.000242 7 6 0 1.501896 -0.509482 -0.000045 8 1 0 -1.182525 1.582178 -0.000263 9 1 0 2.598406 -0.436790 0.000002 10 1 0 1.104106 -1.532539 -0.000217 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8066827 5.9047350 4.5994544 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0235189874 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879912. SCF Done: E(RAM1) = 0.488152178957E-01 A.U. after 10 cycles Convg = 0.3203D-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 -0.001646653 -0.000003074 -0.001068034 2 1 -0.000225920 -0.000001254 -0.000086487 3 1 0.000801692 0.000002612 -0.000169103 4 6 -0.001810185 -0.000006055 0.002734436 5 6 0.001802616 0.000007081 0.002697772 6 1 -0.000516689 -0.000001175 -0.001409225 7 6 0.001653263 0.000003912 -0.001035486 8 1 0.000516433 0.000000381 -0.001402758 9 1 -0.000799102 -0.000003192 -0.000177801 10 1 0.000224546 0.000000762 -0.000083315 ------------------------------------------------------------------- Cartesian Forces: Max 0.002734436 RMS 0.001078329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002364634 RMS 0.000730514 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.58D-05 DEPred=-1.31D-04 R= 7.30D-01 SS= 1.41D+00 RLast= 3.08D-02 DXNew= 8.4853D-01 9.2333D-02 Trust test= 7.30D-01 RLast= 3.08D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01518 0.01518 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16109 0.16478 0.21999 0.23233 Eigenvalues --- 0.36315 0.37230 0.37230 0.37230 0.37349 Eigenvalues --- 0.39567 0.42702 0.53930 0.75872 RFO step: Lambda=-1.65774397D-05 EMin= 2.36824171D-03 Quartic linear search produced a step of -0.21284. Iteration 1 RMS(Cart)= 0.00193310 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07430 0.00000 -0.00025 -0.00001 -0.00025 2.07405 R2 2.07665 -0.00081 0.00021 -0.00225 -0.00205 2.07460 R3 2.52093 0.00170 0.00147 0.00050 0.00197 2.52290 R4 2.73473 0.00236 0.00349 0.00038 0.00387 2.73859 R5 2.09338 -0.00149 -0.00076 -0.00310 -0.00386 2.08951 R6 2.09338 -0.00150 -0.00073 -0.00314 -0.00387 2.08951 R7 2.52096 0.00168 0.00147 0.00048 0.00194 2.52291 R8 2.07665 -0.00081 0.00017 -0.00222 -0.00205 2.07460 R9 2.07430 0.00000 -0.00023 -0.00003 -0.00026 2.07404 A1 2.00779 -0.00025 0.00201 -0.00273 -0.00072 2.00707 A2 2.14777 0.00025 0.00048 0.00069 0.00117 2.14895 A3 2.12762 -0.00001 -0.00250 0.00205 -0.00045 2.12717 A4 2.19382 0.00026 0.00100 -0.00090 0.00010 2.19392 A5 2.09139 -0.00025 -0.00090 0.00050 -0.00039 2.09100 A6 1.99797 -0.00001 -0.00010 0.00040 0.00030 1.99827 A7 1.99803 -0.00002 -0.00013 0.00038 0.00025 1.99828 A8 2.19371 0.00028 0.00106 -0.00087 0.00019 2.19389 A9 2.09145 -0.00026 -0.00093 0.00049 -0.00044 2.09101 A10 2.12753 0.00001 -0.00250 0.00211 -0.00039 2.12714 A11 2.14783 0.00025 0.00041 0.00070 0.00111 2.14894 A12 2.00783 -0.00025 0.00208 -0.00281 -0.00072 2.00710 D1 -0.00004 0.00000 -0.00001 0.00005 0.00004 0.00000 D2 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D3 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D4 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D5 -3.14130 0.00000 0.00005 -0.00003 0.00002 -3.14128 D6 0.00035 0.00000 0.00003 -0.00006 -0.00003 0.00032 D7 0.00028 0.00000 0.00004 0.00000 0.00004 0.00031 D8 -3.14126 0.00000 0.00002 -0.00003 -0.00001 -3.14128 D9 3.14152 0.00000 0.00011 -0.00007 0.00004 3.14156 D10 -0.00005 0.00000 0.00009 -0.00006 0.00003 -0.00002 D11 -0.00002 0.00000 0.00009 -0.00010 -0.00001 -0.00003 D12 -3.14159 0.00000 0.00007 -0.00009 -0.00002 3.14157 Item Value Threshold Converged? Maximum Force 0.002365 0.000450 NO RMS Force 0.000731 0.000300 NO Maximum Displacement 0.005942 0.001800 NO RMS Displacement 0.001933 0.001200 NO Predicted change in Energy=-1.599733D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571848 1.170355 -1.145365 2 1 0 -0.174429 1.171048 -2.168425 3 1 0 -1.667306 1.168385 -1.073229 4 6 0 0.206177 1.171765 -0.060438 5 6 0 1.655376 1.174354 -0.058996 6 1 0 2.112788 1.174872 0.947675 7 6 0 2.435532 1.176075 -1.142394 8 1 0 -0.253225 1.170958 0.945332 9 1 0 3.530846 1.178043 -1.068073 10 1 0 2.040122 1.175657 -2.166226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097540 0.000000 3 H 1.097832 1.851525 0.000000 4 C 1.335062 2.142071 2.129717 0.000000 5 C 2.478052 2.792469 3.474035 1.449202 0.000000 6 H 3.404131 3.865418 4.286398 2.156726 1.105719 7 C 3.007388 2.804401 4.103429 2.478038 1.335064 8 H 2.114837 3.114754 2.464593 1.105723 2.156721 9 H 4.103429 3.865214 5.198163 3.474016 2.129703 10 H 2.804385 2.214556 3.865193 2.792438 2.142067 6 7 8 9 10 6 H 0.000000 7 C 2.114841 0.000000 8 H 2.366018 3.404121 0.000000 9 H 2.464576 1.097833 4.286379 0.000000 10 H 3.114749 1.097535 3.865392 1.851541 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503698 -0.509668 0.000045 2 1 0 -1.107295 -1.533122 0.000240 3 1 0 -2.599086 -0.436444 -0.000046 4 6 0 -0.724595 0.574485 -0.000061 5 6 0 0.724607 0.574488 0.000062 6 1 0 1.183019 1.580704 0.000260 7 6 0 1.503689 -0.509684 -0.000046 8 1 0 -1.182998 1.580711 -0.000256 9 1 0 2.599077 -0.436451 0.000026 10 1 0 1.107262 -1.533123 -0.000224 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7954881 5.8918592 4.5910929 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0048180329 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879912. SCF Done: E(RAM1) = 0.487977364374E-01 A.U. after 9 cycles Convg = 0.3676D-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 -0.000006317 -0.000000703 0.000089979 2 1 -0.000026069 -0.000000141 -0.000064734 3 1 0.000072710 0.000000594 -0.000067708 4 6 -0.000297683 -0.000000328 0.000297604 5 6 0.000293474 -0.000000221 0.000289822 6 1 -0.000093887 0.000000792 -0.000251035 7 6 0.000008960 0.000000558 0.000097664 8 1 0.000094959 -0.000000208 -0.000253009 9 1 -0.000072936 -0.000001026 -0.000070997 10 1 0.000026787 0.000000683 -0.000067585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297683 RMS 0.000134203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000269591 RMS 0.000088545 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.75D-05 DEPred=-1.60D-05 R= 1.09D+00 SS= 1.41D+00 RLast= 8.10D-03 DXNew= 8.4853D-01 2.4298D-02 Trust test= 1.09D+00 RLast= 8.10D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10706 0.16000 0.16000 Eigenvalues --- 0.16000 0.16034 0.16653 0.21998 0.23059 Eigenvalues --- 0.35212 0.36812 0.37230 0.37230 0.37230 Eigenvalues --- 0.37662 0.43596 0.53930 0.77107 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.12280227D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10897 -0.10897 Iteration 1 RMS(Cart)= 0.00095056 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07405 0.00005 -0.00003 0.00020 0.00017 2.07422 R2 2.07460 -0.00008 -0.00022 -0.00006 -0.00028 2.07432 R3 2.52290 0.00001 0.00021 -0.00022 -0.00001 2.52290 R4 2.73859 0.00016 0.00042 0.00010 0.00052 2.73912 R5 2.08951 -0.00027 -0.00042 -0.00044 -0.00086 2.08865 R6 2.08951 -0.00027 -0.00042 -0.00043 -0.00086 2.08865 R7 2.52291 0.00001 0.00021 -0.00022 -0.00001 2.52290 R8 2.07460 -0.00008 -0.00022 -0.00006 -0.00028 2.07432 R9 2.07404 0.00005 -0.00003 0.00021 0.00018 2.07422 A1 2.00707 -0.00008 -0.00008 -0.00062 -0.00070 2.00637 A2 2.14895 0.00002 0.00013 0.00006 0.00019 2.14914 A3 2.12717 0.00005 -0.00005 0.00056 0.00051 2.12768 A4 2.19392 -0.00013 0.00001 -0.00070 -0.00069 2.19323 A5 2.09100 0.00005 -0.00004 0.00028 0.00024 2.09124 A6 1.99827 0.00008 0.00003 0.00041 0.00045 1.99872 A7 1.99828 0.00008 0.00003 0.00041 0.00043 1.99872 A8 2.19389 -0.00013 0.00002 -0.00069 -0.00067 2.19322 A9 2.09101 0.00004 -0.00005 0.00028 0.00024 2.09125 A10 2.12714 0.00006 -0.00004 0.00057 0.00053 2.12767 A11 2.14894 0.00002 0.00012 0.00007 0.00020 2.14914 A12 2.00710 -0.00008 -0.00008 -0.00065 -0.00073 2.00638 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D3 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D4 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D5 -3.14128 0.00000 0.00000 0.00001 0.00001 -3.14126 D6 0.00032 0.00000 0.00000 0.00003 0.00003 0.00035 D7 0.00031 0.00000 0.00000 0.00000 0.00000 0.00032 D8 -3.14128 0.00000 0.00000 0.00002 0.00002 -3.14126 D9 3.14156 0.00000 0.00000 0.00001 0.00002 3.14157 D10 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 D11 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D12 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.002221 0.001800 NO RMS Displacement 0.000951 0.001200 YES Predicted change in Energy=-5.276145D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571248 1.170347 -1.145209 2 1 0 -0.173291 1.171024 -2.168158 3 1 0 -1.666643 1.168396 -1.074390 4 6 0 0.206033 1.171767 -0.059753 5 6 0 1.655509 1.174350 -0.058317 6 1 0 2.113176 1.174866 0.947742 7 6 0 2.434934 1.176081 -1.142237 8 1 0 -0.253624 1.170967 0.945400 9 1 0 3.530187 1.178028 -1.069248 10 1 0 2.038998 1.175685 -2.165969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097632 0.000000 3 H 1.097684 1.851064 0.000000 4 C 1.335059 2.142255 2.129886 0.000000 5 C 2.477862 2.792123 3.474066 1.449479 0.000000 6 H 3.403909 3.864813 4.286734 2.156907 1.105266 7 C 3.006189 2.802744 4.102145 2.477859 1.335061 8 H 2.114599 3.114594 2.464990 1.105268 2.156908 9 H 4.102146 3.863082 5.196842 3.474064 2.129886 10 H 2.802743 2.212295 3.863079 2.792118 2.142257 6 7 8 9 10 6 H 0.000000 7 C 2.114602 0.000000 8 H 2.366805 3.403909 0.000000 9 H 2.464991 1.097685 4.286734 0.000000 10 H 3.114594 1.097630 3.864810 1.851066 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503095 -0.509798 0.000050 2 1 0 -1.106149 -1.533140 0.000263 3 1 0 -2.598421 -0.437895 -0.000061 4 6 0 -0.724739 0.574888 -0.000066 5 6 0 0.724740 0.574890 0.000067 6 1 0 1.183402 1.580496 0.000268 7 6 0 1.503094 -0.509801 -0.000051 8 1 0 -1.183402 1.580495 -0.000268 9 1 0 2.598421 -0.437895 0.000044 10 1 0 1.106146 -1.533140 -0.000253 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7823703 5.8951947 4.5924776 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0078019114 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879912. SCF Done: E(RAM1) = 0.487971829718E-01 A.U. after 8 cycles Convg = 0.5500D-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 0.000036283 0.000000425 -0.000014837 2 1 -0.000008752 -0.000000164 -0.000006937 3 1 -0.000025686 -0.000000167 -0.000005596 4 6 -0.000003583 -0.000000601 0.000027138 5 6 0.000003705 0.000000524 0.000022485 6 1 -0.000004688 0.000000047 0.000001671 7 6 -0.000036207 -0.000000347 -0.000010856 8 1 0.000005377 0.000000111 0.000000654 9 1 0.000024954 -0.000000209 -0.000006074 10 1 0.000008597 0.000000380 -0.000007648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036283 RMS 0.000014020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000025271 RMS 0.000010965 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.53D-07 DEPred=-5.28D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.24D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10278 0.15933 0.16000 Eigenvalues --- 0.16000 0.16001 0.16462 0.21962 0.22089 Eigenvalues --- 0.35767 0.37125 0.37230 0.37230 0.37230 Eigenvalues --- 0.39354 0.44128 0.53931 0.76049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.76110211D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07275 -0.07966 0.00691 Iteration 1 RMS(Cart)= 0.00012817 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07422 0.00000 0.00001 0.00000 0.00002 2.07424 R2 2.07432 0.00003 -0.00001 0.00007 0.00006 2.07438 R3 2.52290 0.00002 -0.00001 0.00006 0.00004 2.52294 R4 2.73912 0.00000 0.00001 -0.00001 0.00000 2.73912 R5 2.08865 0.00000 -0.00004 0.00002 -0.00002 2.08863 R6 2.08865 0.00000 -0.00004 0.00002 -0.00002 2.08863 R7 2.52290 0.00002 -0.00001 0.00005 0.00004 2.52294 R8 2.07432 0.00002 -0.00001 0.00007 0.00006 2.07438 R9 2.07422 0.00000 0.00001 0.00000 0.00002 2.07424 A1 2.00637 -0.00001 -0.00005 -0.00007 -0.00012 2.00626 A2 2.14914 0.00001 0.00001 0.00007 0.00007 2.14921 A3 2.12768 0.00000 0.00004 0.00000 0.00004 2.12772 A4 2.19323 -0.00002 -0.00005 -0.00006 -0.00011 2.19312 A5 2.09124 0.00002 0.00002 0.00007 0.00009 2.09133 A6 1.99872 0.00001 0.00003 -0.00001 0.00002 1.99873 A7 1.99872 0.00000 0.00003 -0.00001 0.00002 1.99873 A8 2.19322 -0.00002 -0.00005 -0.00005 -0.00010 2.19312 A9 2.09125 0.00002 0.00002 0.00007 0.00009 2.09133 A10 2.12767 0.00000 0.00004 0.00001 0.00005 2.12772 A11 2.14914 0.00001 0.00001 0.00007 0.00007 2.14921 A12 2.00638 -0.00001 -0.00005 -0.00007 -0.00012 2.00626 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D5 -3.14126 0.00000 0.00000 0.00003 0.00003 -3.14123 D6 0.00035 0.00000 0.00000 0.00002 0.00002 0.00037 D7 0.00032 0.00000 0.00000 0.00004 0.00004 0.00035 D8 -3.14126 0.00000 0.00000 0.00002 0.00003 -3.14123 D9 3.14157 0.00000 0.00000 0.00001 0.00001 3.14159 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00001 -3.14158 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000315 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-8.215598D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3351 -DE/DX = 0.0 ! ! R4 R(4,5) 1.4495 -DE/DX = 0.0 ! ! R5 R(4,8) 1.1053 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1053 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3351 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9566 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1365 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9069 -DE/DX = 0.0 ! ! A4 A(1,4,5) 125.6628 -DE/DX = 0.0 ! ! A5 A(1,4,8) 119.8193 -DE/DX = 0.0 ! ! A6 A(5,4,8) 114.5179 -DE/DX = 0.0 ! ! A7 A(4,5,6) 114.5181 -DE/DX = 0.0 ! ! A8 A(4,5,7) 125.6624 -DE/DX = 0.0 ! ! A9 A(6,5,7) 119.8195 -DE/DX = 0.0 ! ! A10 A(5,7,9) 121.9065 -DE/DX = 0.0 ! ! A11 A(5,7,10) 123.1365 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.957 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,8) -179.9993 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.9999 -DE/DX = 0.0 ! ! D4 D(3,1,4,8) 0.0007 -DE/DX = 0.0 ! ! D5 D(1,4,5,6) -179.9811 -DE/DX = 0.0 ! ! D6 D(1,4,5,7) 0.0199 -DE/DX = 0.0 ! ! D7 D(8,4,5,6) 0.0182 -DE/DX = 0.0 ! ! D8 D(8,4,5,7) -179.9808 -DE/DX = 0.0 ! ! D9 D(4,5,7,9) 179.9989 -DE/DX = 0.0 ! ! D10 D(4,5,7,10) -0.0009 -DE/DX = 0.0 ! ! D11 D(6,5,7,9) 0.0 -DE/DX = 0.0 ! ! D12 D(6,5,7,10) -179.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571248 1.170347 -1.145209 2 1 0 -0.173291 1.171024 -2.168158 3 1 0 -1.666643 1.168396 -1.074390 4 6 0 0.206033 1.171767 -0.059753 5 6 0 1.655509 1.174350 -0.058317 6 1 0 2.113176 1.174866 0.947742 7 6 0 2.434934 1.176081 -1.142237 8 1 0 -0.253624 1.170967 0.945400 9 1 0 3.530187 1.178028 -1.069248 10 1 0 2.038998 1.175685 -2.165969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097632 0.000000 3 H 1.097684 1.851064 0.000000 4 C 1.335059 2.142255 2.129886 0.000000 5 C 2.477862 2.792123 3.474066 1.449479 0.000000 6 H 3.403909 3.864813 4.286734 2.156907 1.105266 7 C 3.006189 2.802744 4.102145 2.477859 1.335061 8 H 2.114599 3.114594 2.464990 1.105268 2.156908 9 H 4.102146 3.863082 5.196842 3.474064 2.129886 10 H 2.802743 2.212295 3.863079 2.792118 2.142257 6 7 8 9 10 6 H 0.000000 7 C 2.114602 0.000000 8 H 2.366805 3.403909 0.000000 9 H 2.464991 1.097685 4.286734 0.000000 10 H 3.114594 1.097630 3.864810 1.851066 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503095 -0.509798 0.000050 2 1 0 -1.106149 -1.533140 0.000263 3 1 0 -2.598421 -0.437895 -0.000061 4 6 0 -0.724739 0.574888 -0.000066 5 6 0 0.724740 0.574890 0.000067 6 1 0 1.183402 1.580496 0.000268 7 6 0 1.503094 -0.509801 -0.000051 8 1 0 -1.183402 1.580495 -0.000268 9 1 0 2.598421 -0.437895 0.000044 10 1 0 1.106146 -1.533140 -0.000253 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7823703 5.8951947 4.5924776 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32734 -1.12532 -0.88834 -0.70105 -0.61968 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44832 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34382 Alpha virt. eigenvalues -- 0.01708 0.08501 0.14489 0.14521 0.15734 Alpha virt. eigenvalues -- 0.16932 0.18711 0.18932 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207981 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888022 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887324 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136326 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136326 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.880347 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.207981 0.000000 0.000000 0.000000 8 H 0.000000 0.880348 0.000000 0.000000 9 H 0.000000 0.000000 0.887324 0.000000 10 H 0.000000 0.000000 0.000000 0.888021 Mulliken atomic charges: 1 1 C -0.207981 2 H 0.111978 3 H 0.112676 4 C -0.136326 5 C -0.136326 6 H 0.119653 7 C -0.207981 8 H 0.119652 9 H 0.112676 10 H 0.111979 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016673 4 C -0.016674 5 C -0.016673 7 C 0.016674 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0414 Z= 0.0000 Tot= 0.0414 N-N= 7.000780191140D+01 E-N=-1.117220535776D+02 KE=-1.339908017365D+01 1\1\GINC-CX1-15-36-2\FOpt\RAM1\ZDO\C4H6\SCAN-USER-1\11-Mar-2013\0\\# o pt freq am1 geom=connectivity\\cis-butadiene optimisation\\0,1\C,-0.57 12479981,1.1703474177,-1.1452089571\H,-0.1732908778,1.1710244055,-2.16 81579852\H,-1.6666429827,1.1683957907,-1.0743895566\C,0.2060334487,1.1 717672683,-0.0597531392\C,1.6555094781,1.1743500209,-0.0583169556\H,2. 1131760861,1.174865962,0.9477415749\C,2.4349337018,1.1760812537,-1.142 2374912\H,-0.2536243091,1.1709673085,0.9453997064\H,3.5301874573,1.178 0279336,-1.0692482701\H,2.0389983956,1.1756847191,-2.1659692264\\Versi on=EM64L-G09RevC.01\State=1-A\HF=0.0487972\RMSD=5.500e-09\RMSF=1.402e- 05\Dipole=0.0000169,0.0000039,-0.016299\PG=C01 [X(C4H6)]\\@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 0 minutes 25.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 18:07:25 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/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=700000,70=2,71=2,116=1,135=40/1,2,3; 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: chk.chk -------------------------- cis-butadiene optimisation -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5712479981,1.1703474177,-1.1452089571 H,0,-0.1732908778,1.1710244055,-2.1681579852 H,0,-1.6666429827,1.1683957907,-1.0743895566 C,0,0.2060334487,1.1717672683,-0.0597531392 C,0,1.6555094781,1.1743500209,-0.0583169556 H,0,2.1131760861,1.174865962,0.9477415749 C,0,2.4349337018,1.1760812537,-1.1422374912 H,0,-0.2536243091,1.1709673085,0.9453997064 H,0,3.5301874573,1.1780279336,-1.0692482701 H,0,2.0389983956,1.1756847191,-2.1659692264 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0977 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3351 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.4495 calculate D2E/DX2 analytically ! ! R5 R(4,8) 1.1053 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1053 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3351 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0977 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.9566 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.1365 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.9069 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 125.6628 calculate D2E/DX2 analytically ! ! A5 A(1,4,8) 119.8193 calculate D2E/DX2 analytically ! ! A6 A(5,4,8) 114.5179 calculate D2E/DX2 analytically ! ! A7 A(4,5,6) 114.5181 calculate D2E/DX2 analytically ! ! A8 A(4,5,7) 125.6624 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 119.8195 calculate D2E/DX2 analytically ! ! A10 A(5,7,9) 121.9065 calculate D2E/DX2 analytically ! ! A11 A(5,7,10) 123.1365 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 114.957 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,8) -179.9993 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 179.9999 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,8) 0.0007 calculate D2E/DX2 analytically ! ! D5 D(1,4,5,6) -179.9811 calculate D2E/DX2 analytically ! ! D6 D(1,4,5,7) 0.0199 calculate D2E/DX2 analytically ! ! D7 D(8,4,5,6) 0.0182 calculate D2E/DX2 analytically ! ! D8 D(8,4,5,7) -179.9808 calculate D2E/DX2 analytically ! ! D9 D(4,5,7,9) 179.9989 calculate D2E/DX2 analytically ! ! D10 D(4,5,7,10) -0.0009 calculate D2E/DX2 analytically ! ! D11 D(6,5,7,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(6,5,7,10) -179.9998 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 -0.571248 1.170347 -1.145209 2 1 0 -0.173291 1.171024 -2.168158 3 1 0 -1.666643 1.168396 -1.074390 4 6 0 0.206033 1.171767 -0.059753 5 6 0 1.655509 1.174350 -0.058317 6 1 0 2.113176 1.174866 0.947742 7 6 0 2.434934 1.176081 -1.142237 8 1 0 -0.253624 1.170967 0.945400 9 1 0 3.530187 1.178028 -1.069248 10 1 0 2.038998 1.175685 -2.165969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097632 0.000000 3 H 1.097684 1.851064 0.000000 4 C 1.335059 2.142255 2.129886 0.000000 5 C 2.477862 2.792123 3.474066 1.449479 0.000000 6 H 3.403909 3.864813 4.286734 2.156907 1.105266 7 C 3.006189 2.802744 4.102145 2.477859 1.335061 8 H 2.114599 3.114594 2.464990 1.105268 2.156908 9 H 4.102146 3.863082 5.196842 3.474064 2.129886 10 H 2.802743 2.212295 3.863079 2.792118 2.142257 6 7 8 9 10 6 H 0.000000 7 C 2.114602 0.000000 8 H 2.366805 3.403909 0.000000 9 H 2.464991 1.097685 4.286734 0.000000 10 H 3.114594 1.097630 3.864810 1.851066 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503095 -0.509798 0.000050 2 1 0 -1.106149 -1.533140 0.000263 3 1 0 -2.598421 -0.437895 -0.000061 4 6 0 -0.724739 0.574888 -0.000066 5 6 0 0.724740 0.574890 0.000067 6 1 0 1.183402 1.580496 0.000268 7 6 0 1.503094 -0.509801 -0.000051 8 1 0 -1.183402 1.580495 -0.000268 9 1 0 2.598421 -0.437895 0.000044 10 1 0 1.106146 -1.533140 -0.000253 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7823703 5.8951947 4.5924776 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0078019114 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879912. SCF Done: E(RAM1) = 0.487971829718E-01 A.U. after 2 cycles Convg = 0.6878D-09 -V/T = 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=801769. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 33 RMS=4.01D-01 Max=3.65D+00 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.38D-02 Max=2.45D-01 LinEq1: Iter= 2 NonCon= 33 RMS=5.12D-03 Max=2.24D-02 LinEq1: Iter= 3 NonCon= 33 RMS=4.06D-04 Max=2.29D-03 LinEq1: Iter= 4 NonCon= 33 RMS=4.02D-05 Max=1.90D-04 LinEq1: Iter= 5 NonCon= 33 RMS=3.75D-06 Max=2.24D-05 LinEq1: Iter= 6 NonCon= 31 RMS=4.97D-07 Max=2.00D-06 LinEq1: Iter= 7 NonCon= 2 RMS=4.13D-08 Max=1.76D-07 LinEq1: Iter= 8 NonCon= 0 RMS=4.40D-09 Max=1.86D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 35.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32734 -1.12532 -0.88834 -0.70105 -0.61968 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44832 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34382 Alpha virt. eigenvalues -- 0.01708 0.08501 0.14489 0.14521 0.15734 Alpha virt. eigenvalues -- 0.16932 0.18711 0.18932 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207981 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888022 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887324 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136326 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136326 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.880347 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.207981 0.000000 0.000000 0.000000 8 H 0.000000 0.880348 0.000000 0.000000 9 H 0.000000 0.000000 0.887324 0.000000 10 H 0.000000 0.000000 0.000000 0.888021 Mulliken atomic charges: 1 1 C -0.207981 2 H 0.111978 3 H 0.112676 4 C -0.136326 5 C -0.136326 6 H 0.119653 7 C -0.207981 8 H 0.119652 9 H 0.112676 10 H 0.111979 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016673 4 C -0.016674 5 C -0.016673 7 C 0.016674 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.194300 2 H 0.082122 3 H 0.104451 4 C -0.085601 5 C -0.085602 6 H 0.093328 7 C -0.194300 8 H 0.093326 9 H 0.104451 10 H 0.082123 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007727 2 H 0.000000 3 H 0.000000 4 C 0.007726 5 C 0.007726 6 H 0.000000 7 C -0.007726 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0414 Z= 0.0000 Tot= 0.0414 N-N= 7.000780191140D+01 E-N=-1.117220535794D+02 KE=-1.339908017307D+01 Exact polarizability: 55.389 0.000 43.661 -0.001 0.000 6.766 Approx polarizability: 34.899 0.000 33.698 -0.001 0.000 4.951 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 --- -40.0454 -6.1202 -3.6149 -2.3259 -0.0004 0.0435 Low frequencies --- 0.0605 312.4530 485.1690 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -40.0454 312.4530 485.1690 Red. masses -- 1.4869 2.6016 1.1394 Frc consts -- 0.0014 0.1496 0.1580 IR Inten -- 0.0000 0.0339 7.9406 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.24 -0.08 0.00 0.00 0.00 0.04 2 1 0.00 0.00 0.47 0.48 0.02 0.00 0.00 0.00 -0.38 3 1 0.00 0.00 -0.12 0.22 -0.36 0.00 0.00 0.00 0.55 4 6 0.00 0.00 -0.12 0.00 0.10 0.00 0.00 0.00 -0.07 5 6 0.00 0.00 0.12 0.00 0.10 0.00 0.00 0.00 -0.07 6 1 0.00 0.00 0.49 0.12 0.04 0.00 0.00 0.00 0.22 7 6 0.00 0.00 -0.08 -0.24 -0.08 0.00 0.00 0.00 0.04 8 1 0.00 0.00 -0.49 -0.12 0.04 0.00 0.00 0.00 0.22 9 1 0.00 0.00 0.12 -0.22 -0.36 0.00 0.00 0.00 0.55 10 1 0.00 0.00 -0.47 -0.48 0.02 0.00 0.00 0.00 -0.38 4 5 6 A A A Frequencies -- 587.7343 695.3540 942.5764 Red. masses -- 2.1426 1.3095 1.1496 Frc consts -- 0.4361 0.3730 0.6018 IR Inten -- 0.2944 0.0000 39.9594 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 2 1 0.48 0.20 0.00 0.00 0.00 -0.39 0.00 0.00 -0.27 3 1 0.06 -0.36 0.00 0.00 0.00 0.56 0.00 0.00 0.19 4 6 -0.11 0.18 0.00 0.00 0.00 -0.12 0.00 0.00 0.08 5 6 -0.11 -0.18 0.00 0.00 0.00 0.12 0.00 0.00 0.08 6 1 -0.02 -0.20 0.00 0.00 0.00 0.14 0.00 0.00 -0.62 7 6 0.07 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 8 1 -0.02 0.20 0.00 0.00 0.00 -0.14 0.00 0.00 -0.62 9 1 0.06 0.36 0.00 0.00 0.00 -0.56 0.00 0.00 0.19 10 1 0.48 -0.20 0.00 0.00 0.00 0.39 0.00 0.00 -0.27 7 8 9 A A A Frequencies -- 958.7950 997.4911 1051.0374 Red. masses -- 1.3903 1.4270 1.3836 Frc consts -- 0.7531 0.8366 0.9005 IR Inten -- 0.0231 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 -0.12 2 1 -0.36 -0.18 0.00 0.00 0.00 -0.23 0.00 0.00 0.50 3 1 0.13 0.54 0.00 0.00 0.00 0.02 0.00 0.00 0.48 4 6 0.06 0.00 0.00 0.00 0.00 0.14 0.00 0.00 0.05 5 6 -0.06 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 -0.05 6 1 0.07 -0.06 0.00 0.00 0.00 0.65 0.00 0.00 0.02 7 6 -0.12 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.12 8 1 -0.07 -0.06 0.00 0.00 0.00 -0.65 0.00 0.00 -0.02 9 1 -0.13 0.54 0.00 0.00 0.00 -0.02 0.00 0.00 -0.48 10 1 0.36 -0.18 0.00 0.00 0.00 0.23 0.00 0.00 -0.50 10 11 12 A A A Frequencies -- 1054.8928 1085.6007 1187.8462 Red. masses -- 1.3389 1.6557 1.4580 Frc consts -- 0.8778 1.1496 1.2121 IR Inten -- 91.9515 2.8771 0.0547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.12 -0.03 0.00 -0.04 -0.05 0.00 2 1 0.00 0.00 -0.50 -0.35 -0.19 0.00 -0.21 -0.11 0.00 3 1 0.00 0.00 -0.48 0.13 0.48 0.00 -0.05 -0.04 0.00 4 6 0.00 0.00 -0.03 -0.08 0.09 0.00 -0.10 0.08 0.00 5 6 0.00 0.00 -0.03 -0.08 -0.09 0.00 0.10 0.08 0.00 6 1 0.00 0.00 -0.02 -0.25 0.00 0.00 0.62 -0.17 0.00 7 6 0.00 0.00 0.12 0.12 0.03 0.00 0.04 -0.05 0.00 8 1 0.00 0.00 -0.02 -0.25 0.00 0.00 -0.62 -0.17 0.00 9 1 0.00 0.00 -0.48 0.13 -0.48 0.00 0.05 -0.04 0.00 10 1 0.00 0.00 -0.50 -0.35 0.19 0.00 0.21 -0.11 0.00 13 14 15 A A A Frequencies -- 1289.3586 1357.5656 1401.7883 Red. masses -- 1.1414 1.4159 1.0915 Frc consts -- 1.1180 1.5374 1.2637 IR Inten -- 0.0492 0.0004 0.9387 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 -0.01 0.07 0.00 -0.02 -0.03 0.00 2 1 0.17 0.13 0.00 0.37 0.21 0.00 0.45 0.16 0.00 3 1 0.00 0.04 0.00 0.02 0.14 0.00 0.02 0.50 0.00 4 6 0.04 -0.02 0.00 0.09 -0.07 0.00 -0.03 -0.04 0.00 5 6 0.04 0.02 0.00 -0.09 -0.07 0.00 -0.03 0.04 0.00 6 1 -0.60 0.30 0.00 0.44 -0.31 0.00 0.12 -0.03 0.00 7 6 0.00 -0.07 0.00 0.01 0.07 0.00 -0.02 0.03 0.00 8 1 -0.60 -0.30 0.00 -0.44 -0.31 0.00 0.12 0.03 0.00 9 1 0.00 -0.04 0.00 -0.02 0.14 0.00 0.02 -0.50 0.00 10 1 0.17 -0.13 0.00 -0.37 0.21 0.00 0.45 -0.16 0.00 16 17 18 A A A Frequencies -- 1451.3337 1836.4615 1867.0435 Red. masses -- 1.3881 7.6705 9.5407 Frc consts -- 1.7226 15.2419 19.5947 IR Inten -- 4.1911 0.9006 0.4525 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 -0.22 -0.30 0.00 0.22 0.29 0.00 2 1 -0.42 -0.12 0.00 0.16 -0.16 0.00 -0.16 0.16 0.00 3 1 -0.01 -0.52 0.00 -0.20 0.10 0.00 0.20 -0.01 0.00 4 6 0.10 -0.02 0.00 0.24 0.33 0.00 -0.42 -0.29 0.00 5 6 -0.10 -0.02 0.00 0.25 -0.33 0.00 0.42 -0.29 0.00 6 1 0.09 -0.09 0.00 -0.30 -0.06 0.00 -0.01 -0.15 0.00 7 6 -0.04 0.08 0.00 -0.22 0.30 0.00 -0.22 0.29 0.00 8 1 -0.09 -0.09 0.00 -0.30 0.06 0.00 0.01 -0.15 0.00 9 1 0.01 -0.52 0.00 -0.20 -0.10 0.00 -0.20 -0.01 0.00 10 1 0.42 -0.12 0.00 0.16 0.16 0.00 0.16 0.16 0.00 19 20 21 A A A Frequencies -- 3141.2696 3149.3980 3178.4554 Red. masses -- 1.0754 1.0806 1.1034 Frc consts -- 6.2522 6.3148 6.5678 IR Inten -- 0.1761 15.6842 9.3101 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.00 0.05 -0.04 0.00 2 1 -0.06 0.17 0.00 0.08 -0.22 0.00 -0.15 0.44 0.00 3 1 -0.13 0.00 0.00 0.20 0.00 0.00 -0.47 0.01 0.00 4 6 -0.02 0.05 0.00 0.02 -0.05 0.00 0.01 -0.02 0.00 5 6 -0.02 -0.05 0.00 -0.02 -0.05 0.00 0.01 0.02 0.00 6 1 0.27 0.61 0.00 0.26 0.57 0.00 -0.09 -0.21 0.00 7 6 0.01 0.01 0.00 0.02 0.02 0.00 0.05 0.04 0.00 8 1 0.27 -0.61 0.00 -0.26 0.57 0.00 -0.09 0.21 0.00 9 1 -0.13 0.00 0.00 -0.20 0.00 0.00 -0.47 -0.01 0.00 10 1 -0.06 -0.17 0.00 -0.08 -0.22 0.00 -0.15 -0.44 0.00 22 23 24 A A A Frequencies -- 3180.3561 3214.4147 3215.9912 Red. masses -- 1.1040 1.0541 1.0532 Frc consts -- 6.5792 6.4170 6.4181 IR Inten -- 19.3897 41.4299 17.7925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.00 -0.03 -0.04 0.00 0.03 0.04 0.00 2 1 0.15 -0.43 0.00 -0.19 0.45 0.00 0.19 -0.45 0.00 3 1 0.44 -0.01 0.00 0.50 -0.04 0.00 -0.51 0.04 0.00 4 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.13 -0.29 0.00 -0.01 -0.03 0.00 -0.01 -0.02 0.00 7 6 0.05 0.04 0.00 -0.03 0.04 0.00 -0.03 0.04 0.00 8 1 0.13 -0.29 0.00 -0.01 0.03 0.00 0.01 -0.02 0.00 9 1 -0.44 -0.01 0.00 0.50 0.04 0.00 0.51 0.04 0.00 10 1 -0.15 -0.43 0.00 -0.19 -0.45 0.00 -0.19 -0.45 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 86.84001 306.13768 392.97768 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99740 0.28292 0.22040 Rotational constants (GHZ): 20.78237 5.89519 4.59248 1 imaginary frequencies ignored. Zero-point vibrational energy 225151.5 (Joules/Mol) 53.81249 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 449.55 698.05 845.62 1000.46 1356.16 (Kelvin) 1379.49 1435.17 1512.21 1517.75 1561.94 1709.04 1855.10 1953.23 2016.86 2088.14 2642.26 2686.26 4519.58 4531.28 4573.08 4575.82 4624.82 4627.09 Zero-point correction= 0.085756 (Hartree/Particle) Thermal correction to Energy= 0.089776 Thermal correction to Enthalpy= 0.090720 Thermal correction to Gibbs Free Energy= 0.059721 Sum of electronic and zero-point Energies= 0.134553 Sum of electronic and thermal Energies= 0.138573 Sum of electronic and thermal Enthalpies= 0.139518 Sum of electronic and thermal Free Energies= 0.108518 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.335 13.702 65.245 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.861 Vibrational 54.558 7.741 3.499 Vibration 1 0.701 1.650 1.349 Vibration 2 0.841 1.283 0.696 Vibration 3 0.945 1.058 0.471 Q Log10(Q) Ln(Q) Total Bot 0.339252D-27 -27.469478 -63.250810 Total V=0 0.944725D+12 11.975306 27.574160 Vib (Bot) 0.593692D-39 -39.226439 -90.322213 Vib (Bot) 1 0.604324D+00 -0.218730 -0.503644 Vib (Bot) 2 0.343187D+00 -0.464470 -1.069481 Vib (Bot) 3 0.257259D+00 -0.589629 -1.357670 Vib (V=0) 0.165327D+01 0.218345 0.502758 Vib (V=0) 1 0.128435D+01 0.108684 0.250254 Vib (V=0) 2 0.110645D+01 0.043930 0.101153 Vib (V=0) 3 0.106230D+01 0.026248 0.060437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.365888D+05 4.563349 10.507499 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036283 0.000000424 -0.000014838 2 1 -0.000008753 -0.000000164 -0.000006938 3 1 -0.000025686 -0.000000167 -0.000005596 4 6 -0.000003583 -0.000000600 0.000027139 5 6 0.000003705 0.000000524 0.000022485 6 1 -0.000004687 0.000000046 0.000001671 7 6 -0.000036208 -0.000000346 -0.000010856 8 1 0.000005377 0.000000111 0.000000654 9 1 0.000024954 -0.000000210 -0.000006074 10 1 0.000008597 0.000000381 -0.000007648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036283 RMS 0.000014020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025271 RMS 0.000010965 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00022 0.01985 0.02155 0.02730 0.02791 Eigenvalues --- 0.04942 0.04975 0.09810 0.10007 0.11305 Eigenvalues --- 0.11709 0.12311 0.12547 0.15949 0.20758 Eigenvalues --- 0.35397 0.35416 0.35901 0.36026 0.37614 Eigenvalues --- 0.37630 0.52725 0.81887 0.84182 Eigenvalue 1 is -2.15D-04 should be greater than 0.000000 Eigenvector: D6 D8 D5 D7 D2 1 0.51760 0.49949 0.49949 0.48138 0.02214 D12 D4 D11 D9 D3 1 0.02214 0.01177 0.01177 -0.00722 -0.00722 Angle between quadratic step and forces= 67.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021358 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07422 0.00000 0.00000 0.00000 0.00000 2.07423 R2 2.07432 0.00003 0.00000 0.00008 0.00008 2.07440 R3 2.52290 0.00002 0.00000 0.00002 0.00002 2.52292 R4 2.73912 0.00000 0.00000 0.00002 0.00002 2.73914 R5 2.08865 0.00000 0.00000 -0.00002 -0.00002 2.08863 R6 2.08865 0.00000 0.00000 -0.00002 -0.00002 2.08863 R7 2.52290 0.00002 0.00000 0.00002 0.00002 2.52292 R8 2.07432 0.00002 0.00000 0.00007 0.00007 2.07440 R9 2.07422 0.00000 0.00000 0.00000 0.00000 2.07423 A1 2.00637 -0.00001 0.00000 -0.00013 -0.00013 2.00625 A2 2.14914 0.00001 0.00000 0.00011 0.00011 2.14924 A3 2.12768 0.00000 0.00000 0.00002 0.00002 2.12770 A4 2.19323 -0.00002 0.00000 -0.00011 -0.00011 2.19312 A5 2.09124 0.00002 0.00000 0.00009 0.00009 2.09133 A6 1.99872 0.00001 0.00000 0.00002 0.00002 1.99874 A7 1.99872 0.00000 0.00000 0.00002 0.00002 1.99874 A8 2.19322 -0.00002 0.00000 -0.00010 -0.00010 2.19312 A9 2.09125 0.00002 0.00000 0.00009 0.00009 2.09133 A10 2.12767 0.00000 0.00000 0.00003 0.00003 2.12770 A11 2.14914 0.00001 0.00000 0.00011 0.00011 2.14924 A12 2.00638 -0.00001 0.00000 -0.00013 -0.00013 2.00625 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D3 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D5 -3.14126 0.00000 0.00000 0.00033 0.00033 -3.14093 D6 0.00035 0.00000 0.00000 0.00034 0.00034 0.00068 D7 0.00032 0.00000 0.00000 0.00032 0.00032 0.00064 D8 -3.14126 0.00000 0.00000 0.00033 0.00033 -3.14093 D9 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D12 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000539 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-8.826151D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3351 -DE/DX = 0.0 ! ! R4 R(4,5) 1.4495 -DE/DX = 0.0 ! ! R5 R(4,8) 1.1053 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1053 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3351 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9566 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1365 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9069 -DE/DX = 0.0 ! ! A4 A(1,4,5) 125.6628 -DE/DX = 0.0 ! ! A5 A(1,4,8) 119.8193 -DE/DX = 0.0 ! ! A6 A(5,4,8) 114.5179 -DE/DX = 0.0 ! ! A7 A(4,5,6) 114.5181 -DE/DX = 0.0 ! ! A8 A(4,5,7) 125.6624 -DE/DX = 0.0 ! ! A9 A(6,5,7) 119.8195 -DE/DX = 0.0 ! ! A10 A(5,7,9) 121.9065 -DE/DX = 0.0 ! ! A11 A(5,7,10) 123.1365 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.957 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,8) -179.9993 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.9999 -DE/DX = 0.0 ! ! D4 D(3,1,4,8) 0.0007 -DE/DX = 0.0 ! ! D5 D(1,4,5,6) -179.9811 -DE/DX = 0.0 ! ! D6 D(1,4,5,7) 0.0199 -DE/DX = 0.0 ! ! D7 D(8,4,5,6) 0.0182 -DE/DX = 0.0 ! ! D8 D(8,4,5,7) -179.9808 -DE/DX = 0.0 ! ! D9 D(4,5,7,9) 179.9989 -DE/DX = 0.0 ! ! D10 D(4,5,7,10) -0.0009 -DE/DX = 0.0 ! ! D11 D(6,5,7,9) 0.0 -DE/DX = 0.0 ! ! D12 D(6,5,7,10) -179.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-15-36-2\Freq\RAM1\ZDO\C4H6\SCAN-USER-1\11-Mar-2013\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq\\cis-butadi ene optimisation\\0,1\C,-0.5712479981,1.1703474177,-1.1452089571\H,-0. 1732908778,1.1710244055,-2.1681579852\H,-1.6666429827,1.1683957907,-1. 0743895566\C,0.2060334487,1.1717672683,-0.0597531392\C,1.6555094781,1. 1743500209,-0.0583169556\H,2.1131760861,1.174865962,0.9477415749\C,2.4 349337018,1.1760812537,-1.1422374912\H,-0.2536243091,1.1709673085,0.94 53997064\H,3.5301874573,1.1780279336,-1.0692482701\H,2.0389983956,1.17 56847191,-2.1659692264\\Version=EM64L-G09RevC.01\State=1-A\HF=0.048797 2\RMSD=6.878e-10\RMSF=1.402e-05\ZeroPoint=0.0857557\Thermal=0.0897762\ Dipole=0.0000169,0.0000039,-0.016299\DipoleDeriv=-0.174175,0.0002073,- 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FRENCH PROVERB. Job cpu time: 0 days 0 hours 0 minutes 8.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 18:07:27 2013.