Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5496. 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 13-Nov-2016 ****************************************** %chk=H:\Third Year TS\Exercise 1\Actual Diene Minimum take 6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=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; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 4.48916 1.16099 0. H 5.02233 0.23329 -0.00179 H 3.41917 1.16099 0.0018 C 6.67906 2.05756 0. H 7.03573 1.04876 -0.00007 C 7.56175 3.08588 0.00008 H 7.21109 4.09678 -0.00113 H 8.61295 2.88619 0.00137 C 5.16444 2.33597 0. H 4.57582 3.22952 -0.00001 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(1,9) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.3552 estimate D2E/DX2 ! ! R6 R(4,9) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,9) 119.8865 estimate D2E/DX2 ! ! A4 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A5 A(5,4,9) 119.8865 estimate D2E/DX2 ! ! A6 A(6,4,9) 120.2269 estimate D2E/DX2 ! ! A7 A(4,6,7) 120.2269 estimate D2E/DX2 ! ! A8 A(4,6,8) 119.8865 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(1,9,4) 109.4712 estimate D2E/DX2 ! ! A11 A(1,9,10) 116.7389 estimate D2E/DX2 ! ! A12 A(4,9,10) 133.7899 estimate D2E/DX2 ! ! D1 D(2,1,9,4) -0.1111 estimate D2E/DX2 ! ! D2 D(2,1,9,10) 179.8885 estimate D2E/DX2 ! ! D3 D(3,1,9,4) 179.8889 estimate D2E/DX2 ! ! D4 D(3,1,9,10) -0.1115 estimate D2E/DX2 ! ! D5 D(5,4,6,7) 179.9206 estimate D2E/DX2 ! ! D6 D(5,4,6,8) -0.0794 estimate D2E/DX2 ! ! D7 D(9,4,6,7) -0.0794 estimate D2E/DX2 ! ! D8 D(9,4,6,8) 179.9206 estimate D2E/DX2 ! ! D9 D(5,4,9,1) 0.0041 estimate D2E/DX2 ! ! D10 D(5,4,9,10) -179.9954 estimate D2E/DX2 ! ! D11 D(6,4,9,1) -179.9959 estimate D2E/DX2 ! ! D12 D(6,4,9,10) 0.0046 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 4.489164 1.160991 0.000000 2 1 0 5.022326 0.233287 -0.001793 3 1 0 3.419166 1.160990 0.001799 4 6 0 6.679064 2.057564 0.000000 5 1 0 7.035731 1.048759 -0.000066 6 6 0 7.561752 3.085878 0.000084 7 1 0 7.211086 4.096785 -0.001131 8 1 0 8.612953 2.886193 0.001369 9 6 0 5.164438 2.335968 0.000000 10 1 0 4.575820 3.229517 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 2.366328 2.464300 3.380945 0.000000 5 H 2.549039 2.172279 3.618307 1.070000 0.000000 6 C 3.625739 3.819157 4.567956 1.355200 2.103938 7 H 4.003466 4.440415 4.795577 2.107479 3.053066 8 H 4.470119 4.464361 5.472820 2.103938 2.421528 9 C 1.355200 2.107479 2.103938 1.540000 2.271265 10 H 2.070340 3.029317 2.369949 2.407718 3.287380 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.852234 0.000000 9 C 2.511867 2.699859 3.492134 0.000000 10 H 2.989384 2.774307 4.051705 1.070000 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 -1.774281 -0.192362 -0.000022 2 1 0 -1.729037 -1.261403 -0.001815 3 1 0 -2.723701 0.301095 0.001776 4 6 0 0.582314 -0.406754 -0.000022 5 1 0 0.433551 -1.466362 -0.000089 6 6 0 1.839764 0.098603 0.000061 7 1 0 1.994821 1.157308 -0.001153 8 1 0 2.680414 -0.563368 0.001346 9 6 0 -0.633233 0.538785 -0.000022 10 1 0 -0.743436 1.603095 -0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 35.7178103 4.6042794 4.0785288 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0398402160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.628405146711E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 1.0048 ********************************************************************** 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 -- -1.02697 -0.95132 -0.75401 -0.72848 -0.59202 Alpha occ. eigenvalues -- -0.57253 -0.49132 -0.48196 -0.44370 -0.42988 Alpha occ. eigenvalues -- -0.35136 Alpha virt. eigenvalues -- 0.01106 0.06426 0.14260 0.19227 0.20840 Alpha virt. eigenvalues -- 0.21191 0.21945 0.23257 0.23680 0.23817 Alpha virt. eigenvalues -- 0.24144 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.346102 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847844 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.852521 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092186 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859513 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.346741 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.845873 0.000000 0.000000 0.000000 8 H 0.000000 0.849387 0.000000 0.000000 9 C 0.000000 0.000000 4.110945 0.000000 10 H 0.000000 0.000000 0.000000 0.848889 Mulliken charges: 1 1 C -0.346102 2 H 0.152156 3 H 0.147479 4 C -0.092186 5 H 0.140487 6 C -0.346741 7 H 0.154127 8 H 0.150613 9 C -0.110945 10 H 0.151111 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046467 4 C 0.048302 6 C -0.042001 9 C 0.040166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1204 Y= -0.0476 Z= -0.0002 Tot= 0.1295 N-N= 7.003984021597D+01 E-N=-1.132343486057D+02 KE=-1.307255875083D+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 0.003890211 0.025854134 0.000003329 2 1 -0.006000104 -0.009258569 0.000040893 3 1 -0.004885637 -0.007807405 -0.000040038 4 6 -0.018979111 0.061419868 -0.000037634 5 1 -0.005313954 -0.008670343 0.000028244 6 6 -0.024796355 -0.027007743 -0.000003211 7 1 0.005311804 0.006341400 0.000031050 8 1 0.005448217 0.006021118 -0.000026205 9 6 0.028072596 -0.060825919 -0.000033064 10 1 0.017252332 0.013933460 0.000036636 ------------------------------------------------------------------- Cartesian Forces: Max 0.061419868 RMS 0.019650646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044586415 RMS 0.013399432 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 0.01203 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=-2.34001596D-02 EMin= 2.36824093D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.953 Iteration 1 RMS(Cart)= 0.10155469 RMS(Int)= 0.00472757 Iteration 2 RMS(Cart)= 0.00646393 RMS(Int)= 0.00000498 Iteration 3 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000072 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00504 0.00000 0.01213 0.01213 2.03414 R2 2.02201 0.00489 0.00000 0.01177 0.01177 2.03377 R3 2.56096 -0.00413 0.00000 -0.00700 -0.00700 2.55396 R4 2.02201 0.00640 0.00000 0.01542 0.01542 2.03743 R5 2.56096 -0.02026 0.00000 -0.03431 -0.03431 2.52665 R6 2.91018 -0.04459 0.00000 -0.13770 -0.13770 2.77247 R7 2.02201 0.00425 0.00000 0.01024 0.01024 2.03224 R8 2.02201 0.00423 0.00000 0.01019 0.01019 2.03219 R9 2.02201 0.00215 0.00000 0.00517 0.00517 2.02717 A1 2.09241 -0.01188 0.00000 -0.06173 -0.06173 2.03069 A2 2.09836 0.00797 0.00000 0.04141 0.04141 2.13977 A3 2.09241 0.00391 0.00000 0.02031 0.02031 2.11273 A4 2.09241 0.00616 0.00000 0.03436 0.03436 2.12678 A5 2.09241 -0.00981 0.00000 -0.04865 -0.04865 2.04377 A6 2.09836 0.00365 0.00000 0.01429 0.01429 2.11264 A7 2.09836 0.00489 0.00000 0.02543 0.02543 2.12379 A8 2.09241 0.00456 0.00000 0.02370 0.02370 2.11612 A9 2.09241 -0.00946 0.00000 -0.04914 -0.04914 2.04328 A10 1.91063 0.03542 0.00000 0.13867 0.13867 2.04931 A11 2.03748 0.00461 0.00000 0.04663 0.04663 2.08411 A12 2.33507 -0.04002 0.00000 -0.18530 -0.18530 2.14977 D1 -0.00194 0.00003 0.00000 0.00065 0.00065 -0.00129 D2 3.13965 0.00004 0.00000 0.00067 0.00067 3.14032 D3 3.13965 0.00004 0.00000 0.00067 0.00066 3.14032 D4 -0.00195 0.00004 0.00000 0.00069 0.00069 -0.00126 D5 3.14021 0.00003 0.00000 0.00054 0.00054 3.14075 D6 -0.00139 0.00003 0.00000 0.00048 0.00048 -0.00090 D7 -0.00139 0.00003 0.00000 0.00047 0.00047 -0.00091 D8 3.14021 0.00002 0.00000 0.00042 0.00041 3.14062 D9 0.00007 0.00000 0.00000 0.00008 0.00008 0.00015 D10 -3.14151 0.00000 0.00000 0.00005 0.00005 -3.14147 D11 -3.14152 0.00000 0.00000 0.00014 0.00014 -3.14138 D12 0.00008 0.00000 0.00000 0.00011 0.00011 0.00019 Item Value Threshold Converged? Maximum Force 0.044586 0.000450 NO RMS Force 0.013399 0.000300 NO Maximum Displacement 0.369585 0.001800 NO RMS Displacement 0.102536 0.001200 NO Predicted change in Energy=-1.272735D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.466518 1.142556 0.000021 2 1 0 4.880054 0.148741 -0.001152 3 1 0 3.392605 1.213079 0.001241 4 6 0 6.692922 2.063504 -0.000092 5 1 0 7.056510 1.048499 -0.000231 6 6 0 7.524090 3.110810 0.000098 7 1 0 7.158404 4.122143 -0.000534 8 1 0 8.591019 2.976181 0.000948 9 6 0 5.237981 2.252234 -0.000033 10 1 0 4.771397 3.218183 -0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076421 0.000000 3 H 1.076227 1.829023 0.000000 4 C 2.409360 2.636817 3.408125 0.000000 5 H 2.591699 2.355106 3.667600 1.078161 0.000000 6 C 3.636313 3.970488 4.546488 1.337046 2.114653 7 H 4.015494 4.580262 4.758560 2.110609 3.075333 8 H 4.513723 4.665370 5.489266 2.106123 2.463875 9 C 1.351495 2.133727 2.117842 1.467131 2.180831 10 H 2.097898 3.071364 2.433415 2.241772 3.151074 6 7 8 9 10 6 C 0.000000 7 H 1.075417 0.000000 8 H 1.075390 1.834562 0.000000 9 C 2.442018 2.680408 3.430302 0.000000 10 H 2.754787 2.552440 3.827282 1.072734 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 -1.805961 -0.134258 0.000013 2 1 0 -1.927866 -1.203753 -0.001159 3 1 0 -2.710065 0.449573 0.001234 4 6 0 0.587321 -0.412146 -0.000100 5 1 0 0.411467 -1.475869 -0.000239 6 6 0 1.822874 0.098833 0.000091 7 1 0 1.995109 1.160368 -0.000542 8 1 0 2.689703 -0.537618 0.000941 9 6 0 -0.592250 0.460255 -0.000040 10 1 0 -0.530249 1.531196 -0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 39.5407792 4.5831797 4.1071226 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.2992500067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 1\Actual Diene Minimum take 6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.000004 -0.000002 0.009686 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.484299820319E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-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 0.005517098 0.017598373 -0.000001097 2 1 -0.002784110 -0.002350275 0.000029542 3 1 -0.002085578 -0.003834502 -0.000027210 4 6 -0.001232776 0.018463327 -0.000023891 5 1 0.001633719 -0.006397580 0.000016974 6 6 -0.002149922 -0.006665789 0.000002133 7 1 0.003621274 0.004047359 0.000019286 8 1 0.003089605 0.004210722 -0.000019360 9 6 -0.010157555 -0.034714432 -0.000022235 10 1 0.004548245 0.009642797 0.000025859 ------------------------------------------------------------------- Cartesian Forces: Max 0.034714432 RMS 0.008729737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015965446 RMS 0.005074913 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= -1.44D-02 DEPred=-1.27D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0001D-01 Trust test= 1.13D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01410 0.01516 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.12158 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16248 0.19524 0.22109 Eigenvalues --- 0.33004 0.37046 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38185 0.53534 0.57270 RFO step: Lambda=-3.13164149D-03 EMin= 2.36824106D-03 Quartic linear search produced a step of 0.31129. Iteration 1 RMS(Cart)= 0.06150535 RMS(Int)= 0.00150131 Iteration 2 RMS(Cart)= 0.00207348 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000024 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03414 0.00110 0.00378 0.00108 0.00486 2.03900 R2 2.03377 0.00183 0.00366 0.00371 0.00737 2.04115 R3 2.55396 -0.00974 -0.00218 -0.02199 -0.02417 2.52978 R4 2.03743 0.00657 0.00480 0.01941 0.02421 2.06164 R5 2.52665 0.00408 -0.01068 0.01717 0.00649 2.53314 R6 2.77247 0.00316 -0.04287 0.04729 0.00442 2.77690 R7 2.03224 0.00257 0.00319 0.00665 0.00984 2.04208 R8 2.03219 0.00254 0.00317 0.00654 0.00971 2.04190 R9 2.02717 0.00670 0.00161 0.02219 0.02380 2.05097 A1 2.03069 -0.00504 -0.01921 -0.02307 -0.04229 1.98840 A2 2.13977 0.00202 0.01289 0.00458 0.01748 2.15725 A3 2.11273 0.00302 0.00632 0.01849 0.02481 2.13754 A4 2.12678 -0.00190 0.01070 -0.01963 -0.00893 2.11784 A5 2.04377 -0.00316 -0.01514 -0.00642 -0.02156 2.02220 A6 2.11264 0.00507 0.00445 0.02605 0.03050 2.14314 A7 2.12379 0.00339 0.00792 0.02000 0.02792 2.15171 A8 2.11612 0.00294 0.00738 0.01695 0.02433 2.14044 A9 2.04328 -0.00633 -0.01530 -0.03695 -0.05225 1.99103 A10 2.04931 0.01513 0.04317 0.05329 0.09645 2.14576 A11 2.08411 0.00084 0.01451 0.00813 0.02264 2.10675 A12 2.14977 -0.01597 -0.05768 -0.06142 -0.11910 2.03068 D1 -0.00129 0.00002 0.00020 0.00059 0.00079 -0.00051 D2 3.14032 0.00002 0.00021 0.00059 0.00080 3.14112 D3 3.14032 0.00002 0.00021 0.00054 0.00074 3.14106 D4 -0.00126 0.00002 0.00021 0.00054 0.00075 -0.00050 D5 3.14075 0.00002 0.00017 0.00028 0.00045 3.14120 D6 -0.00090 0.00002 0.00015 0.00040 0.00055 -0.00035 D7 -0.00091 0.00002 0.00015 0.00036 0.00051 -0.00040 D8 3.14062 0.00002 0.00013 0.00048 0.00061 3.14124 D9 0.00015 0.00000 0.00002 0.00001 0.00003 0.00018 D10 -3.14147 0.00000 0.00001 0.00001 0.00002 -3.14144 D11 -3.14138 0.00000 0.00004 -0.00007 -0.00003 -3.14141 D12 0.00019 0.00000 0.00004 -0.00007 -0.00003 0.00016 Item Value Threshold Converged? Maximum Force 0.015965 0.000450 NO RMS Force 0.005075 0.000300 NO Maximum Displacement 0.196278 0.001800 NO RMS Displacement 0.061153 0.001200 NO Predicted change in Energy=-2.782521D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.429247 1.129098 0.000009 2 1 0 4.776189 0.107404 -0.000494 3 1 0 3.353515 1.226443 0.000553 4 6 0 6.711372 2.068733 -0.000080 5 1 0 7.105256 1.051346 -0.000305 6 6 0 7.527266 3.132315 0.000120 7 1 0 7.171465 4.152684 -0.000009 8 1 0 8.603916 3.040882 0.000387 9 6 0 5.246841 2.189130 -0.000001 10 1 0 4.846434 3.197895 0.000077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078993 0.000000 3 H 1.080128 1.810042 0.000000 4 C 2.467996 2.755312 3.461886 0.000000 5 H 2.677138 2.513082 3.755825 1.090972 0.000000 6 C 3.689255 4.088828 4.588306 1.340482 2.123329 7 H 4.081891 4.701238 4.810367 2.134137 3.102044 8 H 4.591599 4.822529 5.555079 2.127628 2.490830 9 C 1.338704 2.134267 2.124017 1.469472 2.179050 10 H 2.110443 3.091289 2.472940 2.180138 3.116079 6 7 8 9 10 6 C 0.000000 7 H 1.080623 0.000000 8 H 1.080526 1.813290 0.000000 9 C 2.467780 2.749495 3.463443 0.000000 10 H 2.681634 2.513442 3.760762 1.085326 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 -1.840977 -0.106126 -0.000008 2 1 0 -2.043309 -1.165978 -0.000511 3 1 0 -2.728621 0.509312 0.000536 4 6 0 0.607637 -0.414829 -0.000097 5 1 0 0.448260 -1.494097 -0.000322 6 6 0 1.842076 0.107716 0.000104 7 1 0 2.036049 1.170788 -0.000026 8 1 0 2.733436 -0.503032 0.000370 9 6 0 -0.606812 0.412493 -0.000018 10 1 0 -0.457362 1.487480 0.000061 --------------------------------------------------------------------- Rotational constants (GHZ): 41.6812580 4.4302160 4.0045776 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0288962618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 1\Actual Diene Minimum take 6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000002 0.000002 0.002020 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.456766017238E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003300658 0.004448236 0.000001081 2 1 -0.000574449 -0.000702510 0.000010703 3 1 -0.000199543 -0.000990846 -0.000012055 4 6 0.002576175 0.006579672 -0.000010039 5 1 0.000543765 -0.000602682 0.000008456 6 6 -0.004880467 -0.006557770 -0.000005100 7 1 0.001085337 0.000008483 0.000009767 8 1 -0.000329135 0.000902055 -0.000006482 9 6 -0.000906169 -0.007054757 -0.000006991 10 1 -0.000616172 0.003970119 0.000010658 ------------------------------------------------------------------- Cartesian Forces: Max 0.007054757 RMS 0.002700434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006990966 RMS 0.001625381 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= -2.75D-03 DEPred=-2.78D-03 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 8.4853D-01 5.5606D-01 Trust test= 9.90D-01 RLast= 1.85D-01 DXMaxT set to 5.56D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01510 0.01523 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.11586 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16384 0.20173 0.22147 Eigenvalues --- 0.32796 0.36956 0.37230 0.37230 0.37230 Eigenvalues --- 0.37371 0.38350 0.53328 0.58219 RFO step: Lambda=-2.21558788D-04 EMin= 2.36824108D-03 Quartic linear search produced a step of 0.09408. Iteration 1 RMS(Cart)= 0.00555293 RMS(Int)= 0.00003004 Iteration 2 RMS(Cart)= 0.00003485 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03900 0.00048 0.00046 0.00137 0.00183 2.04083 R2 2.04115 0.00011 0.00069 0.00022 0.00091 2.04206 R3 2.52978 -0.00372 -0.00227 -0.00713 -0.00940 2.52038 R4 2.06164 0.00076 0.00228 0.00178 0.00406 2.06570 R5 2.53314 -0.00699 0.00061 -0.01466 -0.01404 2.51910 R6 2.77690 -0.00103 0.00042 -0.00457 -0.00416 2.77274 R7 2.04208 -0.00035 0.00093 -0.00120 -0.00028 2.04180 R8 2.04190 -0.00040 0.00091 -0.00136 -0.00045 2.04145 R9 2.05097 0.00392 0.00224 0.01111 0.01335 2.06431 A1 1.98840 -0.00121 -0.00398 -0.00737 -0.01135 1.97706 A2 2.15725 0.00036 0.00164 0.00210 0.00375 2.16099 A3 2.13754 0.00084 0.00233 0.00526 0.00760 2.14514 A4 2.11784 -0.00044 -0.00084 -0.00262 -0.00346 2.11438 A5 2.02220 0.00015 -0.00203 0.00179 -0.00023 2.02197 A6 2.14314 0.00029 0.00287 0.00082 0.00369 2.14683 A7 2.15171 0.00081 0.00263 0.00493 0.00756 2.15927 A8 2.14044 0.00049 0.00229 0.00281 0.00510 2.14554 A9 1.99103 -0.00129 -0.00492 -0.00774 -0.01265 1.97838 A10 2.14576 -0.00025 0.00907 -0.00308 0.00600 2.15176 A11 2.10675 0.00104 0.00213 0.00625 0.00838 2.11513 A12 2.03068 -0.00079 -0.01121 -0.00317 -0.01438 2.01630 D1 -0.00051 0.00001 0.00007 0.00034 0.00041 -0.00009 D2 3.14112 0.00001 0.00008 0.00031 0.00038 3.14150 D3 3.14106 0.00001 0.00007 0.00038 0.00045 3.14151 D4 -0.00050 0.00001 0.00007 0.00036 0.00043 -0.00008 D5 3.14120 0.00001 0.00004 0.00033 0.00037 3.14157 D6 -0.00035 0.00001 0.00005 0.00022 0.00027 -0.00007 D7 -0.00040 0.00001 0.00005 0.00027 0.00032 -0.00009 D8 3.14124 0.00001 0.00006 0.00016 0.00022 3.14145 D9 0.00018 0.00000 0.00000 -0.00006 -0.00006 0.00012 D10 -3.14144 0.00000 0.00000 -0.00003 -0.00003 -3.14147 D11 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D12 0.00016 0.00000 0.00000 0.00003 0.00002 0.00018 Item Value Threshold Converged? Maximum Force 0.006991 0.000450 NO RMS Force 0.001625 0.000300 NO Maximum Displacement 0.016529 0.001800 NO RMS Displacement 0.005570 0.001200 NO Predicted change in Energy=-1.303245D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.430727 1.130904 0.000024 2 1 0 4.771978 0.106273 -0.000150 3 1 0 3.353997 1.222392 0.000192 4 6 0 6.710310 2.070730 -0.000111 5 1 0 7.108686 1.052785 -0.000327 6 6 0 7.521482 3.128568 0.000089 7 1 0 7.173261 4.151392 0.000285 8 1 0 8.598363 3.042843 0.000118 9 6 0 5.247516 2.185270 0.000019 10 1 0 4.855180 3.204773 0.000115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079962 0.000000 3 H 1.080610 1.804548 0.000000 4 C 2.465719 2.759750 3.461866 0.000000 5 H 2.679098 2.521128 3.758518 1.093122 0.000000 6 C 3.680140 4.085834 4.582733 1.333050 2.116430 7 H 4.079809 4.704162 4.813088 2.131544 3.099280 8 H 4.585270 4.823345 5.551343 2.123616 2.485853 9 C 1.333729 2.132689 2.124276 1.467271 2.178641 10 H 2.116859 3.099616 2.486641 2.174295 3.115981 6 7 8 9 10 6 C 0.000000 7 H 1.080476 0.000000 8 H 1.080287 1.805491 0.000000 9 C 2.461856 2.752113 3.458844 0.000000 10 H 2.667391 2.503914 3.746683 1.092388 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 -1.837862 -0.104123 0.000012 2 1 0 -2.047168 -1.163609 -0.000162 3 1 0 -2.728933 0.507195 0.000180 4 6 0 0.608468 -0.412732 -0.000123 5 1 0 0.452137 -1.494617 -0.000339 6 6 0 1.836247 0.106481 0.000077 7 1 0 2.038599 1.167839 0.000273 8 1 0 2.730295 -0.499900 0.000105 9 6 0 -0.606914 0.409297 0.000007 10 1 0 -0.444561 1.489553 0.000103 --------------------------------------------------------------------- Rotational constants (GHZ): 41.9266075 4.4449500 4.0188789 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0854584523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 1\Actual Diene Minimum take 6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000004 0.000180 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.455664443665E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000632851 -0.000599356 -0.000001224 2 1 -0.000165113 -0.000406866 0.000002229 3 1 -0.000094814 -0.000358377 -0.000001274 4 6 -0.000372245 -0.002326017 0.000001941 5 1 0.000073035 -0.000358411 -0.000000307 6 6 0.001229851 0.001529075 0.000002956 7 1 0.000408289 0.000316388 0.000000253 8 1 0.000261006 0.000438134 -0.000003222 9 6 -0.000053416 0.001091025 -0.000003504 10 1 -0.000653741 0.000674406 0.000002154 ------------------------------------------------------------------- Cartesian Forces: Max 0.002326017 RMS 0.000663968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002967789 RMS 0.000718147 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= -1.10D-04 DEPred=-1.30D-04 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 9.3518D-01 1.0755D-01 Trust test= 8.45D-01 RLast= 3.59D-02 DXMaxT set to 5.56D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01520 0.01524 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10227 0.16000 0.16000 Eigenvalues --- 0.16000 0.16207 0.16310 0.20508 0.22086 Eigenvalues --- 0.33349 0.34853 0.37213 0.37230 0.37230 Eigenvalues --- 0.37310 0.37434 0.55423 0.74314 RFO step: Lambda=-2.54590408D-05 EMin= 2.36824102D-03 Quartic linear search produced a step of -0.13848. Iteration 1 RMS(Cart)= 0.00357566 RMS(Int)= 0.00000379 Iteration 2 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04083 0.00033 -0.00025 0.00118 0.00093 2.04176 R2 2.04206 0.00006 -0.00013 0.00032 0.00019 2.04225 R3 2.52038 0.00163 0.00130 0.00091 0.00222 2.52260 R4 2.06570 0.00036 -0.00056 0.00142 0.00086 2.06656 R5 2.51910 0.00297 0.00194 0.00132 0.00326 2.52236 R6 2.77274 0.00163 0.00058 0.00278 0.00335 2.77609 R7 2.04180 0.00017 0.00004 0.00024 0.00028 2.04208 R8 2.04145 0.00023 0.00006 0.00034 0.00040 2.04185 R9 2.06431 0.00086 -0.00185 0.00452 0.00267 2.06699 A1 1.97706 -0.00044 0.00157 -0.00468 -0.00311 1.97394 A2 2.16099 0.00014 -0.00052 0.00164 0.00112 2.16212 A3 2.14514 0.00030 -0.00105 0.00304 0.00199 2.14712 A4 2.11438 -0.00008 0.00048 -0.00049 -0.00001 2.11438 A5 2.02197 -0.00021 0.00003 -0.00102 -0.00099 2.02098 A6 2.14683 0.00028 -0.00051 0.00151 0.00100 2.14783 A7 2.15927 0.00035 -0.00105 0.00330 0.00225 2.16152 A8 2.14554 0.00029 -0.00071 0.00247 0.00176 2.14730 A9 1.97838 -0.00064 0.00175 -0.00576 -0.00401 1.97437 A10 2.15176 -0.00058 -0.00083 -0.00142 -0.00225 2.14951 A11 2.11513 -0.00009 -0.00116 0.00099 -0.00017 2.11495 A12 2.01630 0.00067 0.00199 0.00044 0.00243 2.01873 D1 -0.00009 0.00000 -0.00006 0.00014 0.00009 -0.00001 D2 3.14150 0.00000 -0.00005 0.00015 0.00010 -3.14158 D3 3.14151 0.00000 -0.00006 0.00013 0.00006 3.14158 D4 -0.00008 0.00000 -0.00006 0.00014 0.00008 0.00000 D5 3.14157 0.00000 -0.00005 0.00004 -0.00001 3.14156 D6 -0.00007 0.00000 -0.00004 0.00010 0.00006 -0.00001 D7 -0.00009 0.00000 -0.00004 0.00013 0.00008 0.00000 D8 3.14145 0.00000 -0.00003 0.00019 0.00016 -3.14157 D9 0.00012 0.00000 0.00001 0.00004 0.00005 0.00017 D10 -3.14147 0.00000 0.00000 0.00003 0.00003 -3.14144 D11 -3.14141 0.00000 0.00000 -0.00004 -0.00004 -3.14145 D12 0.00018 0.00000 0.00000 -0.00005 -0.00006 0.00013 Item Value Threshold Converged? Maximum Force 0.002968 0.000450 NO RMS Force 0.000718 0.000300 NO Maximum Displacement 0.011756 0.001800 NO RMS Displacement 0.003576 0.001200 NO Predicted change in Energy=-1.563123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.429753 1.130045 0.000012 2 1 0 4.771737 0.105141 -0.000080 3 1 0 3.352594 1.217584 0.000098 4 6 0 6.709976 2.071210 -0.000069 5 1 0 7.106935 1.052223 -0.000327 6 6 0 7.523851 3.129148 0.000107 7 1 0 7.179482 4.153433 0.000333 8 1 0 8.600960 3.043620 0.000017 9 6 0 5.245478 2.186717 0.000030 10 1 0 4.850734 3.206807 0.000135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080454 0.000000 3 H 1.080710 1.803190 0.000000 4 C 2.466821 2.760833 3.464201 0.000000 5 H 2.678313 2.519943 3.757981 1.093578 0.000000 6 C 3.683728 4.088857 4.588405 1.334775 2.118358 7 H 4.086793 4.710191 4.823305 2.134499 3.102059 8 H 4.589198 4.826760 5.556955 2.126359 2.489533 9 C 1.334902 2.134804 2.126553 1.469046 2.179931 10 H 2.119000 3.102672 2.490267 2.178615 3.119724 6 7 8 9 10 6 C 0.000000 7 H 1.080624 0.000000 8 H 1.080500 1.803410 0.000000 9 C 2.465595 2.758322 3.463170 0.000000 10 H 2.674245 2.513796 3.753776 1.093803 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 -1.839124 -0.104760 -0.000009 2 1 0 -2.047898 -1.164852 -0.000102 3 1 0 -2.732536 0.503311 0.000076 4 6 0 0.608433 -0.412451 -0.000091 5 1 0 0.450384 -1.494548 -0.000349 6 6 0 1.838596 0.105548 0.000085 7 1 0 2.044989 1.166280 0.000311 8 1 0 2.732958 -0.500750 -0.000005 9 6 0 -0.607977 0.411225 0.000008 10 1 0 -0.447459 1.493186 0.000113 --------------------------------------------------------------------- Rotational constants (GHZ): 41.8496052 4.4356194 4.0105438 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0458879434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 1\Actual Diene Minimum take 6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000003 0.000041 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.455502247820E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254711 0.000385706 0.000000187 2 1 -0.000040317 -0.000046634 -0.000000172 3 1 0.000067608 -0.000103512 -0.000000312 4 6 -0.000186297 -0.000294448 -0.000002694 5 1 -0.000012247 0.000034323 0.000001304 6 6 -0.000175900 -0.000124988 -0.000001429 7 1 0.000119105 0.000014617 0.000000871 8 1 0.000033667 0.000120938 0.000000740 9 6 0.000069857 0.000175653 0.000001808 10 1 -0.000130188 -0.000161654 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385706 RMS 0.000130514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000358788 RMS 0.000119863 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.62D-05 DEPred=-1.56D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 9.38D-03 DXNew= 9.3518D-01 2.8142D-02 Trust test= 1.04D+00 RLast= 9.38D-03 DXMaxT set to 5.56D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01521 0.01523 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10288 0.14412 0.16000 Eigenvalues --- 0.16003 0.16008 0.16255 0.19381 0.21960 Eigenvalues --- 0.33483 0.36289 0.37189 0.37230 0.37251 Eigenvalues --- 0.37318 0.37751 0.56342 0.79785 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.61501413D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04002 -0.04002 Iteration 1 RMS(Cart)= 0.00133896 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04176 0.00003 0.00004 0.00011 0.00015 2.04191 R2 2.04225 -0.00008 0.00001 -0.00022 -0.00021 2.04204 R3 2.52260 -0.00036 0.00009 -0.00063 -0.00054 2.52206 R4 2.06656 -0.00004 0.00003 -0.00009 -0.00006 2.06651 R5 2.52236 -0.00001 0.00013 0.00007 0.00020 2.52256 R6 2.77609 -0.00020 0.00013 -0.00057 -0.00044 2.77566 R7 2.04208 -0.00002 0.00001 -0.00007 -0.00006 2.04202 R8 2.04185 0.00002 0.00002 0.00006 0.00008 2.04193 R9 2.06699 -0.00010 0.00011 -0.00019 -0.00008 2.06690 A1 1.97394 -0.00010 -0.00012 -0.00076 -0.00088 1.97306 A2 2.16212 0.00001 0.00004 0.00006 0.00011 2.16223 A3 2.14712 0.00010 0.00008 0.00069 0.00077 2.14790 A4 2.11438 0.00002 0.00000 0.00010 0.00010 2.11448 A5 2.02098 0.00003 -0.00004 0.00012 0.00008 2.02106 A6 2.14783 -0.00005 0.00004 -0.00022 -0.00018 2.14765 A7 2.16152 0.00008 0.00009 0.00056 0.00065 2.16217 A8 2.14730 0.00009 0.00007 0.00062 0.00069 2.14799 A9 1.97437 -0.00016 -0.00016 -0.00118 -0.00134 1.97303 A10 2.14951 -0.00032 -0.00009 -0.00168 -0.00177 2.14774 A11 2.11495 -0.00003 -0.00001 -0.00044 -0.00045 2.11450 A12 2.01873 0.00034 0.00010 0.00212 0.00222 2.02095 D1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D2 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D3 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14157 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D5 3.14156 0.00000 0.00000 0.00007 0.00007 -3.14156 D6 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14157 0.00000 0.00001 -0.00005 -0.00005 3.14157 D9 0.00017 0.00000 0.00000 -0.00008 -0.00008 0.00009 D10 -3.14144 0.00000 0.00000 -0.00006 -0.00006 -3.14149 D11 -3.14145 0.00000 0.00000 -0.00002 -0.00002 -3.14147 D12 0.00013 0.00000 0.00000 0.00001 0.00001 0.00013 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.003447 0.001800 NO RMS Displacement 0.001339 0.001200 NO Predicted change in Energy=-1.081072D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.430511 1.130589 0.000012 2 1 0 4.773379 0.105898 -0.000098 3 1 0 3.353314 1.216268 0.000088 4 6 0 6.709234 2.071118 -0.000082 5 1 0 7.105428 1.051865 -0.000294 6 6 0 7.523848 3.128621 0.000086 7 1 0 7.180811 4.153318 0.000326 8 1 0 8.601004 3.043144 0.000017 9 6 0 5.245063 2.187807 0.000044 10 1 0 4.848910 3.207303 0.000157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080532 0.000000 3 H 1.080600 1.802639 0.000000 4 C 2.465192 2.758555 3.463086 0.000000 5 H 2.676074 2.516606 3.755714 1.093548 0.000000 6 C 3.682507 4.086800 4.588077 1.334882 2.118488 7 H 4.086690 4.709282 4.824520 2.134934 3.102369 8 H 4.588124 4.824742 5.556593 2.126883 2.490370 9 C 1.334618 2.134674 2.126641 1.468813 2.179753 10 H 2.118442 3.102325 2.490186 2.179845 3.120543 6 7 8 9 10 6 C 0.000000 7 H 1.080592 0.000000 8 H 1.080543 1.802619 0.000000 9 C 2.465358 2.758687 3.463227 0.000000 10 H 2.676095 2.516487 3.755684 1.093759 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 -1.838209 -0.105064 -0.000007 2 1 0 -2.045980 -1.165433 -0.000116 3 1 0 -2.732646 0.501300 0.000069 4 6 0 0.607766 -0.412272 -0.000101 5 1 0 0.449053 -1.494240 -0.000312 6 6 0 1.838295 0.105134 0.000067 7 1 0 2.045922 1.165591 0.000308 8 1 0 2.732796 -0.501034 -0.000002 9 6 0 -0.607875 0.412124 0.000026 10 1 0 -0.449006 1.494284 0.000139 --------------------------------------------------------------------- Rotational constants (GHZ): 41.8248058 4.4383074 4.0125131 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0505987165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 1\Actual Diene Minimum take 6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000002 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.455490641457E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087823 -0.000041458 -0.000000394 2 1 -0.000024750 -0.000039140 -0.000000035 3 1 0.000005060 -0.000049024 0.000000579 4 6 0.000109483 0.000080225 0.000002931 5 1 0.000011137 0.000033848 -0.000001134 6 6 -0.000149208 -0.000182777 0.000001237 7 1 0.000026892 -0.000003849 -0.000000879 8 1 0.000003921 0.000032210 -0.000000728 9 6 0.000080307 0.000285559 -0.000001844 10 1 0.000024982 -0.000115594 0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285559 RMS 0.000080240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194580 RMS 0.000053023 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.16D-06 DEPred=-1.08D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.60D-03 DXNew= 9.3518D-01 1.0813D-02 Trust test= 1.07D+00 RLast= 3.60D-03 DXMaxT set to 5.56D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.01521 0.01521 0.02681 0.02681 Eigenvalues --- 0.02681 0.02682 0.09177 0.12179 0.16001 Eigenvalues --- 0.16005 0.16126 0.16341 0.19128 0.22137 Eigenvalues --- 0.34964 0.36547 0.37198 0.37231 0.37263 Eigenvalues --- 0.37458 0.37751 0.67171 0.79386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.42618596D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07452 -0.06666 -0.00786 Iteration 1 RMS(Cart)= 0.00023953 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04191 0.00003 0.00002 0.00009 0.00011 2.04202 R2 2.04204 -0.00001 -0.00001 -0.00003 -0.00005 2.04199 R3 2.52206 0.00017 -0.00002 0.00032 0.00030 2.52236 R4 2.06651 -0.00003 0.00000 -0.00007 -0.00007 2.06644 R5 2.52256 -0.00019 0.00004 -0.00034 -0.00030 2.52226 R6 2.77566 0.00001 -0.00001 0.00008 0.00008 2.77573 R7 2.04202 -0.00001 0.00000 -0.00004 -0.00004 2.04198 R8 2.04193 0.00000 0.00001 0.00001 0.00002 2.04195 R9 2.06690 -0.00012 0.00001 -0.00032 -0.00030 2.06660 A1 1.97306 -0.00006 -0.00009 -0.00043 -0.00052 1.97254 A2 2.16223 0.00002 0.00002 0.00011 0.00013 2.16235 A3 2.14790 0.00004 0.00007 0.00032 0.00040 2.14829 A4 2.11448 -0.00001 0.00001 -0.00011 -0.00010 2.11438 A5 2.02106 0.00004 0.00000 0.00022 0.00022 2.02128 A6 2.14765 -0.00003 -0.00001 -0.00012 -0.00013 2.14752 A7 2.16217 0.00001 0.00007 0.00012 0.00018 2.16235 A8 2.14799 0.00003 0.00007 0.00022 0.00029 2.14828 A9 1.97303 -0.00004 -0.00013 -0.00034 -0.00047 1.97256 A10 2.14774 -0.00002 -0.00015 -0.00019 -0.00034 2.14740 A11 2.11450 -0.00001 -0.00003 -0.00010 -0.00014 2.11436 A12 2.02095 0.00003 0.00018 0.00030 0.00048 2.02143 D1 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 D2 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D3 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14158 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 -3.14156 0.00000 0.00000 -0.00006 -0.00006 3.14157 D6 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D8 3.14157 0.00000 0.00000 0.00006 0.00006 -3.14156 D9 0.00009 0.00000 -0.00001 0.00002 0.00001 0.00010 D10 -3.14149 0.00000 0.00000 -0.00001 -0.00001 -3.14151 D11 -3.14147 0.00000 0.00000 -0.00005 -0.00005 -3.14152 D12 0.00013 0.00000 0.00000 -0.00008 -0.00008 0.00005 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000834 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-1.314952D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0805 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0806 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3346 -DE/DX = 0.0002 ! ! R4 R(4,5) 1.0935 -DE/DX = 0.0 ! ! R5 R(4,6) 1.3349 -DE/DX = -0.0002 ! ! R6 R(4,9) 1.4688 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0806 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0805 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0938 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 113.0482 -DE/DX = -0.0001 ! ! A2 A(2,1,9) 123.8864 -DE/DX = 0.0 ! ! A3 A(3,1,9) 123.0654 -DE/DX = 0.0 ! ! A4 A(5,4,6) 121.1507 -DE/DX = 0.0 ! ! A5 A(5,4,9) 115.7982 -DE/DX = 0.0 ! ! A6 A(6,4,9) 123.0511 -DE/DX = 0.0 ! ! A7 A(4,6,7) 123.8833 -DE/DX = 0.0 ! ! A8 A(4,6,8) 123.0706 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.0461 -DE/DX = 0.0 ! ! A10 A(1,9,4) 123.0564 -DE/DX = 0.0 ! ! A11 A(1,9,10) 121.1519 -DE/DX = 0.0 ! ! A12 A(4,9,10) 115.7917 -DE/DX = 0.0 ! ! D1 D(2,1,9,4) 0.0007 -DE/DX = 0.0 ! ! D2 D(2,1,9,10) -180.0 -DE/DX = 0.0 ! ! D3 D(3,1,9,4) 180.0011 -DE/DX = 0.0 ! ! D4 D(3,1,9,10) 0.0004 -DE/DX = 0.0 ! ! D5 D(5,4,6,7) 180.002 -DE/DX = 0.0 ! ! D6 D(5,4,6,8) 0.0005 -DE/DX = 0.0 ! ! D7 D(9,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(9,4,6,8) -180.0015 -DE/DX = 0.0 ! ! D9 D(5,4,9,1) 0.0051 -DE/DX = 0.0 ! ! D10 D(5,4,9,10) -179.9943 -DE/DX = 0.0 ! ! D11 D(6,4,9,1) -179.9931 -DE/DX = 0.0 ! ! D12 D(6,4,9,10) 0.0076 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.430511 1.130589 0.000012 2 1 0 4.773379 0.105898 -0.000098 3 1 0 3.353314 1.216268 0.000088 4 6 0 6.709234 2.071118 -0.000082 5 1 0 7.105428 1.051865 -0.000294 6 6 0 7.523848 3.128621 0.000086 7 1 0 7.180811 4.153318 0.000326 8 1 0 8.601004 3.043144 0.000017 9 6 0 5.245063 2.187807 0.000044 10 1 0 4.848910 3.207303 0.000157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080532 0.000000 3 H 1.080600 1.802639 0.000000 4 C 2.465192 2.758555 3.463086 0.000000 5 H 2.676074 2.516606 3.755714 1.093548 0.000000 6 C 3.682507 4.086800 4.588077 1.334882 2.118488 7 H 4.086690 4.709282 4.824520 2.134934 3.102369 8 H 4.588124 4.824742 5.556593 2.126883 2.490370 9 C 1.334618 2.134674 2.126641 1.468813 2.179753 10 H 2.118442 3.102325 2.490186 2.179845 3.120543 6 7 8 9 10 6 C 0.000000 7 H 1.080592 0.000000 8 H 1.080543 1.802619 0.000000 9 C 2.465358 2.758687 3.463227 0.000000 10 H 2.676095 2.516487 3.755684 1.093759 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 -1.838209 -0.105064 -0.000007 2 1 0 -2.045980 -1.165433 -0.000116 3 1 0 -2.732646 0.501300 0.000069 4 6 0 0.607766 -0.412272 -0.000101 5 1 0 0.449053 -1.494240 -0.000312 6 6 0 1.838295 0.105134 0.000067 7 1 0 2.045922 1.165591 0.000308 8 1 0 2.732796 -0.501034 -0.000002 9 6 0 -0.607875 0.412124 0.000026 10 1 0 -0.449006 1.494284 0.000139 --------------------------------------------------------------------- Rotational constants (GHZ): 41.8248058 4.4383074 4.0125131 ********************************************************************** 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 -- -1.03285 -0.95393 -0.77796 -0.71709 -0.58522 Alpha occ. eigenvalues -- -0.57803 -0.49599 -0.48226 -0.43928 -0.43386 Alpha occ. eigenvalues -- -0.35201 Alpha virt. eigenvalues -- 0.00929 0.07330 0.16013 0.19177 0.20968 Alpha virt. eigenvalues -- 0.21260 0.21869 0.23051 0.23438 0.23457 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.336346 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848670 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.849070 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.108015 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857899 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.336318 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.848682 0.000000 0.000000 0.000000 8 H 0.000000 0.849088 0.000000 0.000000 9 C 0.000000 0.000000 4.108041 0.000000 10 H 0.000000 0.000000 0.000000 0.857871 Mulliken charges: 1 1 C -0.336346 2 H 0.151330 3 H 0.150930 4 C -0.108015 5 H 0.142101 6 C -0.336318 7 H 0.151318 8 H 0.150912 9 C -0.108041 10 H 0.142129 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034086 4 C 0.034086 6 C -0.034088 9 C 0.034088 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0004 Z= 0.0000 Tot= 0.0004 N-N= 7.005059871651D+01 E-N=-1.132114467086D+02 KE=-1.310166881870D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C4H6|CAB14|13-Nov-2016|0| |# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine||Tit le Card Required||0,1|C,4.4305113253,1.1305889567,0.000011684|H,4.7733 789504,0.1058977143,-0.0000977427|H,3.3533136717,1.2162683682,0.000087 8019|C,6.7092337869,2.0711177326,-0.0000823442|H,7.1054275927,1.051864 6904,-0.0002938904|C,7.5238477034,3.1286208125,0.0000855721|H,7.180810 517,4.1533178749,0.0003264969|H,8.6010041913,3.0431441114,0.0000165232 |C,5.2450628154,2.1878070886,0.000044144|H,4.8489097258,3.2073027604,0 .0001572354||Version=EM64W-G09RevD.01|State=1-A|HF=0.0455491|RMSD=5.32 7e-009|RMSF=8.024e-005|Dipole=-0.0000865,0.0001213,0.0000115|PG=C01 [X (C4H6)]||@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 13 11:37:45 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Third Year TS\Exercise 1\Actual Diene Minimum take 6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,4.4305113253,1.1305889567,0.000011684 H,0,4.7733789504,0.1058977143,-0.0000977427 H,0,3.3533136717,1.2162683682,0.0000878019 C,0,6.7092337869,2.0711177326,-0.0000823442 H,0,7.1054275927,1.0518646904,-0.0002938904 C,0,7.5238477034,3.1286208125,0.0000855721 H,0,7.180810517,4.1533178749,0.0003264969 H,0,8.6010041913,3.0431441114,0.0000165232 C,0,5.2450628154,2.1878070886,0.000044144 H,0,4.8489097258,3.2073027604,0.0001572354 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0805 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0806 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.3346 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0935 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.3349 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.4688 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0806 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0805 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0938 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.0482 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 123.8864 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 123.0654 calculate D2E/DX2 analytically ! ! A4 A(5,4,6) 121.1507 calculate D2E/DX2 analytically ! ! A5 A(5,4,9) 115.7982 calculate D2E/DX2 analytically ! ! A6 A(6,4,9) 123.0511 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 123.8833 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 123.0706 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.0461 calculate D2E/DX2 analytically ! ! A10 A(1,9,4) 123.0564 calculate D2E/DX2 analytically ! ! A11 A(1,9,10) 121.1519 calculate D2E/DX2 analytically ! ! A12 A(4,9,10) 115.7917 calculate D2E/DX2 analytically ! ! D1 D(2,1,9,4) 0.0007 calculate D2E/DX2 analytically ! ! D2 D(2,1,9,10) -180.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,9,4) -179.9989 calculate D2E/DX2 analytically ! ! D4 D(3,1,9,10) 0.0004 calculate D2E/DX2 analytically ! ! D5 D(5,4,6,7) -179.998 calculate D2E/DX2 analytically ! ! D6 D(5,4,6,8) 0.0005 calculate D2E/DX2 analytically ! ! D7 D(9,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(9,4,6,8) 179.9985 calculate D2E/DX2 analytically ! ! D9 D(5,4,9,1) 0.0051 calculate D2E/DX2 analytically ! ! D10 D(5,4,9,10) -179.9943 calculate D2E/DX2 analytically ! ! D11 D(6,4,9,1) -179.9931 calculate D2E/DX2 analytically ! ! D12 D(6,4,9,10) 0.0076 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 4.430511 1.130589 0.000012 2 1 0 4.773379 0.105898 -0.000098 3 1 0 3.353314 1.216268 0.000088 4 6 0 6.709234 2.071118 -0.000082 5 1 0 7.105428 1.051865 -0.000294 6 6 0 7.523848 3.128621 0.000086 7 1 0 7.180811 4.153318 0.000326 8 1 0 8.601004 3.043144 0.000017 9 6 0 5.245063 2.187807 0.000044 10 1 0 4.848910 3.207303 0.000157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080532 0.000000 3 H 1.080600 1.802639 0.000000 4 C 2.465192 2.758555 3.463086 0.000000 5 H 2.676074 2.516606 3.755714 1.093548 0.000000 6 C 3.682507 4.086800 4.588077 1.334882 2.118488 7 H 4.086690 4.709282 4.824520 2.134934 3.102369 8 H 4.588124 4.824742 5.556593 2.126883 2.490370 9 C 1.334618 2.134674 2.126641 1.468813 2.179753 10 H 2.118442 3.102325 2.490186 2.179845 3.120543 6 7 8 9 10 6 C 0.000000 7 H 1.080592 0.000000 8 H 1.080543 1.802619 0.000000 9 C 2.465358 2.758687 3.463227 0.000000 10 H 2.676095 2.516487 3.755684 1.093759 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 -1.838209 -0.105064 -0.000007 2 1 0 -2.045980 -1.165433 -0.000116 3 1 0 -2.732646 0.501300 0.000069 4 6 0 0.607766 -0.412272 -0.000101 5 1 0 0.449053 -1.494240 -0.000312 6 6 0 1.838295 0.105134 0.000067 7 1 0 2.045922 1.165591 0.000308 8 1 0 2.732796 -0.501034 -0.000002 9 6 0 -0.607875 0.412124 0.000026 10 1 0 -0.449006 1.494284 0.000139 --------------------------------------------------------------------- Rotational constants (GHZ): 41.8248058 4.4383074 4.0125131 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0505987165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 1\Actual Diene Minimum take 6.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=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.455490641459E-01 A.U. after 2 cycles NFock= 1 Conv=0.76D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=4.90D-01 Max=4.81D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=6.06D-02 Max=3.49D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=1.10D-02 Max=4.78D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=1.10D-03 Max=6.04D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=9.14D-05 Max=4.20D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=1.05D-05 Max=5.48D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 29 RMS=8.48D-07 Max=5.49D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 6 RMS=9.08D-08 Max=4.17D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=8.48D-09 Max=3.87D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 36.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03285 -0.95393 -0.77796 -0.71709 -0.58522 Alpha occ. eigenvalues -- -0.57803 -0.49599 -0.48226 -0.43928 -0.43386 Alpha occ. eigenvalues -- -0.35201 Alpha virt. eigenvalues -- 0.00929 0.07330 0.16013 0.19177 0.20968 Alpha virt. eigenvalues -- 0.21260 0.21869 0.23051 0.23438 0.23457 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.336346 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848670 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.849070 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.108015 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857899 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.336318 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.848682 0.000000 0.000000 0.000000 8 H 0.000000 0.849088 0.000000 0.000000 9 C 0.000000 0.000000 4.108041 0.000000 10 H 0.000000 0.000000 0.000000 0.857871 Mulliken charges: 1 1 C -0.336346 2 H 0.151330 3 H 0.150930 4 C -0.108015 5 H 0.142101 6 C -0.336318 7 H 0.151318 8 H 0.150912 9 C -0.108041 10 H 0.142129 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034086 4 C 0.034086 6 C -0.034088 9 C 0.034088 APT charges: 1 1 C -0.450605 2 H 0.188733 3 H 0.197400 4 C -0.071211 5 H 0.135624 6 C -0.450522 7 H 0.188703 8 H 0.197396 9 C -0.071127 10 H 0.135622 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.064472 4 C 0.064412 6 C -0.064422 9 C 0.064495 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0004 Z= 0.0000 Tot= 0.0004 N-N= 7.005059871651D+01 E-N=-1.132114467089D+02 KE=-1.310166882028D+01 Exact polarizability: 75.817 13.239 27.040 0.003 0.003 6.841 Approx polarizability: 48.582 9.941 19.205 0.002 0.002 4.295 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 --- -0.0544 -0.0022 -0.0008 0.6255 4.0740 13.3592 Low frequencies --- 53.1214 311.7337 483.6893 Diagonal vibrational polarizability: 1.9462239 1.7826006 6.2582785 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 -- 53.0584 311.7336 483.6892 Red. masses -- 2.2607 2.2618 1.1098 Frc consts -- 0.0037 0.1295 0.1530 IR Inten -- 0.0144 1.7324 7.4592 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 -0.06 0.14 0.00 0.00 0.00 -0.03 2 1 0.00 0.00 0.45 -0.38 0.20 0.00 0.00 0.00 0.40 3 1 0.00 0.00 0.18 0.12 0.42 0.00 0.00 0.00 -0.53 4 6 0.00 0.00 -0.18 0.06 -0.17 0.00 0.00 0.00 0.06 5 1 0.00 0.00 -0.45 0.20 -0.18 0.00 0.00 0.00 -0.22 6 6 0.00 0.00 0.16 -0.06 0.14 0.00 0.00 0.00 -0.03 7 1 0.00 0.00 0.45 -0.37 0.20 0.00 0.00 0.00 0.40 8 1 0.00 0.00 0.18 0.12 0.42 0.00 0.00 0.00 -0.53 9 6 0.00 0.00 -0.18 0.06 -0.17 0.00 0.00 0.00 0.06 10 1 0.00 0.00 -0.45 0.20 -0.18 0.00 0.00 0.00 -0.22 4 5 6 A A A Frequencies -- 500.7831 686.0806 915.4120 Red. masses -- 2.9542 1.3010 1.5792 Frc consts -- 0.4365 0.3608 0.7797 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.02 0.00 0.00 0.00 0.01 0.11 -0.07 0.00 2 1 0.52 -0.09 0.00 0.00 0.00 -0.41 -0.37 0.06 0.00 3 1 0.06 -0.27 0.00 0.00 0.00 0.56 0.40 0.41 0.00 4 6 -0.12 -0.16 0.00 0.00 0.00 0.12 -0.07 0.06 0.00 5 1 -0.21 -0.13 0.00 0.00 0.00 0.12 0.02 0.03 0.00 6 6 -0.22 0.02 0.00 0.00 0.00 -0.01 -0.11 0.07 0.00 7 1 -0.52 0.09 0.00 0.00 0.00 0.41 0.37 -0.06 0.00 8 1 -0.06 0.27 0.00 0.00 0.00 -0.56 -0.40 -0.41 0.00 9 6 0.12 0.16 0.00 0.00 0.00 -0.12 0.07 -0.06 0.00 10 1 0.21 0.13 0.00 0.00 0.00 -0.12 -0.02 -0.03 0.00 7 8 9 A A A Frequencies -- 943.8765 981.5280 981.9157 Red. masses -- 1.1713 1.2760 1.4182 Frc consts -- 0.6148 0.7243 0.8056 IR Inten -- 30.8459 33.8264 0.0036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 -0.04 0.09 0.00 0.00 0.00 0.01 2 1 0.00 0.00 0.22 0.44 -0.05 0.00 0.00 0.00 0.24 3 1 0.00 0.00 -0.23 -0.29 -0.35 0.00 0.00 0.00 -0.03 4 6 0.00 0.00 -0.08 0.01 -0.05 0.00 0.00 0.00 0.14 5 1 0.00 0.00 0.63 0.28 -0.08 -0.01 0.00 0.00 -0.65 6 6 0.00 0.00 0.03 -0.04 0.09 0.00 0.00 0.00 -0.01 7 1 0.00 0.00 0.22 0.44 -0.05 0.00 0.00 0.00 -0.24 8 1 0.00 0.00 -0.23 -0.29 -0.35 0.00 0.00 0.00 0.03 9 6 0.00 0.00 -0.08 0.01 -0.05 0.00 0.00 0.00 -0.14 10 1 0.00 0.00 0.62 0.28 -0.08 0.01 0.00 0.00 0.66 10 11 12 A A A Frequencies -- 1044.4588 1047.3372 1238.6131 Red. masses -- 1.3719 1.3138 2.7095 Frc consts -- 0.8818 0.8491 2.4491 IR Inten -- 0.0137 176.5262 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 0.00 0.00 0.11 0.01 0.08 0.00 2 1 0.00 0.00 0.50 0.00 0.00 -0.51 0.53 -0.06 0.00 3 1 0.00 0.00 0.49 0.00 0.00 -0.46 0.01 0.00 0.00 4 6 0.00 0.00 -0.04 0.00 0.00 -0.03 -0.10 0.25 0.00 5 1 0.00 0.00 0.02 0.00 0.00 -0.09 -0.29 0.23 0.00 6 6 0.00 0.00 0.12 0.00 0.00 0.12 -0.01 -0.08 0.00 7 1 0.00 0.00 -0.49 0.00 0.00 -0.52 -0.53 0.06 0.00 8 1 0.00 0.00 -0.48 0.00 0.00 -0.47 -0.01 0.00 0.00 9 6 0.00 0.00 0.04 0.00 0.00 -0.03 0.10 -0.25 0.00 10 1 0.00 0.00 -0.02 0.00 0.00 -0.09 0.28 -0.23 0.00 13 14 15 A A A Frequencies -- 1277.7968 1283.3448 1329.4469 Red. masses -- 1.0563 1.1924 1.0531 Frc consts -- 1.0161 1.1570 1.0967 IR Inten -- 0.0011 2.6836 29.4762 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 -0.01 -0.06 0.00 -0.03 -0.01 0.00 2 1 0.22 0.00 0.00 -0.10 -0.03 0.00 0.50 -0.11 0.00 3 1 0.07 0.11 0.00 0.08 0.10 0.00 0.26 0.41 0.00 4 6 -0.01 0.01 0.00 -0.05 0.05 0.00 -0.03 -0.02 0.00 5 1 0.66 -0.10 0.00 0.66 -0.06 0.00 -0.06 -0.01 0.00 6 6 -0.02 -0.04 0.00 -0.01 -0.05 0.00 -0.03 -0.01 0.00 7 1 -0.23 0.00 0.00 -0.09 -0.03 0.00 0.50 -0.11 0.00 8 1 -0.07 -0.11 0.00 0.09 0.11 0.00 0.26 0.41 0.00 9 6 0.01 -0.01 0.00 -0.05 0.05 0.00 -0.03 -0.02 0.00 10 1 -0.64 0.10 0.00 0.69 -0.06 0.00 -0.06 -0.01 0.00 16 17 18 A A A Frequencies -- 1352.2854 1765.7824 1785.8197 Red. masses -- 1.2857 8.7602 9.1935 Frc consts -- 1.3853 16.0930 17.2746 IR Inten -- 0.0000 5.8983 0.0053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.00 0.38 0.15 0.00 0.35 0.15 0.00 2 1 0.41 -0.13 0.00 -0.01 0.23 0.00 0.00 0.23 0.00 3 1 0.27 0.45 0.00 0.17 -0.15 0.00 0.15 -0.11 0.00 4 6 0.07 -0.05 0.00 -0.41 -0.15 0.00 0.46 0.09 0.00 5 1 -0.17 0.00 0.00 -0.02 -0.20 0.00 -0.09 0.19 0.00 6 6 0.06 0.04 0.00 0.40 0.16 0.00 -0.33 -0.14 0.00 7 1 -0.41 0.13 0.00 -0.01 0.24 0.00 0.00 -0.21 0.00 8 1 -0.27 -0.45 0.00 0.18 -0.16 0.00 -0.14 0.10 0.00 9 6 -0.07 0.05 0.00 -0.39 -0.14 0.00 -0.49 -0.10 0.00 10 1 0.17 0.00 0.00 -0.03 -0.19 0.00 0.09 -0.20 0.00 19 20 21 A A A Frequencies -- 2721.0730 2723.2332 2741.9736 Red. masses -- 1.0761 1.0864 1.0829 Frc consts -- 4.6945 4.7470 4.7972 IR Inten -- 0.0183 59.8616 0.0308 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 -0.02 0.05 0.00 -0.02 0.04 0.00 2 1 0.10 0.39 0.00 -0.11 -0.44 0.00 -0.08 -0.30 0.00 3 1 -0.34 0.20 0.00 0.37 -0.22 0.00 0.27 -0.16 0.00 4 6 -0.01 -0.03 0.00 -0.01 -0.02 0.00 -0.01 -0.04 0.00 5 1 0.06 0.43 0.00 0.04 0.29 0.00 0.09 0.54 0.00 6 6 -0.02 0.04 0.00 -0.02 0.05 0.00 0.01 -0.04 0.00 7 1 -0.10 -0.37 0.00 -0.12 -0.46 0.00 0.08 0.29 0.00 8 1 0.32 -0.19 0.00 0.39 -0.23 0.00 -0.26 0.15 0.00 9 6 0.01 0.03 0.00 0.00 -0.02 0.00 0.01 0.04 0.00 10 1 -0.07 -0.45 0.00 0.04 0.28 0.00 -0.09 -0.55 0.00 22 23 24 A A A Frequencies -- 2759.8967 2785.6656 2790.8848 Red. masses -- 1.0861 1.0556 1.0545 Frc consts -- 4.8741 4.8261 4.8395 IR Inten -- 136.6177 305.7457 0.0206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 2 1 -0.04 -0.12 0.00 0.10 0.50 0.00 0.10 0.49 0.00 3 1 0.22 -0.14 0.00 0.39 -0.27 0.00 0.42 -0.28 0.00 4 6 0.01 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.09 -0.64 0.00 0.02 0.09 0.00 0.00 -0.01 0.00 6 6 -0.02 0.02 0.00 -0.04 -0.02 0.00 0.04 0.02 0.00 7 1 -0.04 -0.12 0.00 0.10 0.50 0.00 -0.09 -0.48 0.00 8 1 0.23 -0.14 0.00 0.40 -0.27 0.00 -0.41 0.28 0.00 9 6 0.01 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.09 -0.63 0.00 0.02 0.09 0.00 0.00 0.01 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 -- 43.15002 406.62825 449.77827 X 0.99998 0.00671 -0.00001 Y -0.00671 0.99998 -0.00016 Z 0.00001 0.00016 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.00727 0.21300 0.19257 Rotational constants (GHZ): 41.82481 4.43831 4.01251 Zero-point vibrational energy 206389.9 (Joules/Mol) 49.32836 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.34 448.51 695.92 720.51 987.12 (Kelvin) 1317.07 1358.03 1412.20 1412.76 1502.74 1506.88 1782.09 1838.46 1846.44 1912.78 1945.63 2540.56 2569.39 3915.01 3918.12 3945.08 3970.87 4007.95 4015.46 Zero-point correction= 0.078610 (Hartree/Particle) Thermal correction to Energy= 0.083553 Thermal correction to Enthalpy= 0.084497 Thermal correction to Gibbs Free Energy= 0.051260 Sum of electronic and zero-point Energies= 0.124159 Sum of electronic and thermal Energies= 0.129102 Sum of electronic and thermal Enthalpies= 0.130046 Sum of electronic and thermal Free Energies= 0.096809 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.430 16.171 69.952 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.583 Vibrational 50.653 10.209 8.486 Vibration 1 0.596 1.976 4.700 Vibration 2 0.700 1.651 1.353 Vibration 3 0.840 1.286 0.700 Vibration 4 0.856 1.248 0.656 Q Log10(Q) Ln(Q) Total Bot 0.264172D-23 -23.578113 -54.290612 Total V=0 0.379998D+13 12.579782 28.966018 Vib (Bot) 0.531912D-35 -35.274160 -81.221756 Vib (Bot) 1 0.389495D+01 0.590502 1.359681 Vib (Bot) 2 0.605974D+00 -0.217546 -0.500919 Vib (Bot) 3 0.344677D+00 -0.462588 -1.065147 Vib (Bot) 4 0.327964D+00 -0.484174 -1.114851 Vib (V=0) 0.765129D+01 0.883735 2.034874 Vib (V=0) 1 0.442691D+01 0.646101 1.487702 Vib (V=0) 2 0.128562D+01 0.109114 0.251244 Vib (V=0) 3 0.110729D+01 0.044262 0.101916 Vib (V=0) 4 0.109796D+01 0.040588 0.093457 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.318006D+05 4.502435 10.367240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087824 -0.000041458 -0.000000394 2 1 -0.000024750 -0.000039140 -0.000000034 3 1 0.000005060 -0.000049024 0.000000579 4 6 0.000109483 0.000080224 0.000002930 5 1 0.000011137 0.000033848 -0.000001134 6 6 -0.000149208 -0.000182777 0.000001238 7 1 0.000026892 -0.000003849 -0.000000878 8 1 0.000003921 0.000032211 -0.000000728 9 6 0.000080307 0.000285559 -0.000001844 10 1 0.000024982 -0.000115594 0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285559 RMS 0.000080240 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000194580 RMS 0.000053023 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 --- 0.00061 0.01871 0.02067 0.02581 0.02746 Eigenvalues --- 0.04624 0.04723 0.08593 0.08597 0.10541 Eigenvalues --- 0.10697 0.11290 0.11424 0.14116 0.14598 Eigenvalues --- 0.26863 0.26902 0.27632 0.27665 0.28118 Eigenvalues --- 0.28167 0.42945 0.77456 0.78537 Angle between quadratic step and forces= 47.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021138 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04191 0.00003 0.00000 0.00011 0.00011 2.04202 R2 2.04204 -0.00001 0.00000 -0.00007 -0.00007 2.04196 R3 2.52206 0.00017 0.00000 0.00022 0.00022 2.52229 R4 2.06651 -0.00003 0.00000 -0.00010 -0.00010 2.06641 R5 2.52256 -0.00019 0.00000 -0.00027 -0.00027 2.52229 R6 2.77566 0.00001 0.00000 0.00005 0.00005 2.77570 R7 2.04202 -0.00001 0.00000 0.00000 0.00000 2.04202 R8 2.04193 0.00000 0.00000 0.00003 0.00003 2.04196 R9 2.06690 -0.00012 0.00000 -0.00050 -0.00050 2.06641 A1 1.97306 -0.00006 0.00000 -0.00059 -0.00059 1.97247 A2 2.16223 0.00002 0.00000 0.00015 0.00015 2.16238 A3 2.14790 0.00004 0.00000 0.00044 0.00044 2.14833 A4 2.11448 -0.00001 0.00000 -0.00005 -0.00005 2.11443 A5 2.02106 0.00004 0.00000 0.00022 0.00022 2.02128 A6 2.14765 -0.00003 0.00000 -0.00017 -0.00017 2.14748 A7 2.16217 0.00001 0.00000 0.00021 0.00021 2.16238 A8 2.14799 0.00003 0.00000 0.00035 0.00035 2.14833 A9 1.97303 -0.00004 0.00000 -0.00055 -0.00055 1.97247 A10 2.14774 -0.00002 0.00000 -0.00026 -0.00026 2.14748 A11 2.11450 -0.00001 0.00000 -0.00007 -0.00007 2.11443 A12 2.02095 0.00003 0.00000 0.00033 0.00033 2.02128 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D6 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14157 0.00000 0.00000 0.00003 0.00003 3.14159 D9 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D10 -3.14149 0.00000 0.00000 -0.00010 -0.00010 3.14159 D11 -3.14147 0.00000 0.00000 -0.00012 -0.00012 3.14159 D12 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000726 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-1.362551D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0805 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0806 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3346 -DE/DX = 0.0002 ! ! R4 R(4,5) 1.0935 -DE/DX = 0.0 ! ! R5 R(4,6) 1.3349 -DE/DX = -0.0002 ! ! R6 R(4,9) 1.4688 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0806 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0805 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0938 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 113.0482 -DE/DX = -0.0001 ! ! A2 A(2,1,9) 123.8864 -DE/DX = 0.0 ! ! A3 A(3,1,9) 123.0654 -DE/DX = 0.0 ! ! A4 A(5,4,6) 121.1507 -DE/DX = 0.0 ! ! A5 A(5,4,9) 115.7982 -DE/DX = 0.0 ! ! A6 A(6,4,9) 123.0511 -DE/DX = 0.0 ! ! A7 A(4,6,7) 123.8833 -DE/DX = 0.0 ! ! A8 A(4,6,8) 123.0706 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.0461 -DE/DX = 0.0 ! ! A10 A(1,9,4) 123.0564 -DE/DX = 0.0 ! ! A11 A(1,9,10) 121.1519 -DE/DX = 0.0 ! ! A12 A(4,9,10) 115.7917 -DE/DX = 0.0 ! ! D1 D(2,1,9,4) 0.0007 -DE/DX = 0.0 ! ! D2 D(2,1,9,10) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,9,4) 180.0011 -DE/DX = 0.0 ! ! D4 D(3,1,9,10) 0.0004 -DE/DX = 0.0 ! ! D5 D(5,4,6,7) 180.002 -DE/DX = 0.0 ! ! D6 D(5,4,6,8) 0.0005 -DE/DX = 0.0 ! ! D7 D(9,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(9,4,6,8) 179.9985 -DE/DX = 0.0 ! ! D9 D(5,4,9,1) 0.0051 -DE/DX = 0.0 ! ! D10 D(5,4,9,10) 180.0057 -DE/DX = 0.0 ! ! D11 D(6,4,9,1) 180.0069 -DE/DX = 0.0 ! ! D12 D(6,4,9,10) 0.0076 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C4H6|CAB14|13-Nov-2016|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,4.4305113253,1.1305889567,0.000011684|H,4.7733789 504,0.1058977143,-0.0000977427|H,3.3533136717,1.2162683682,0.000087801 9|C,6.7092337869,2.0711177326,-0.0000823442|H,7.1054275927,1.051864690 4,-0.0002938904|C,7.5238477034,3.1286208125,0.0000855721|H,7.180810517 ,4.1533178749,0.0003264969|H,8.6010041913,3.0431441114,0.0000165232|C, 5.2450628154,2.1878070886,0.000044144|H,4.8489097258,3.2073027604,0.00 01572354||Version=EM64W-G09RevD.01|State=1-A|HF=0.0455491|RMSD=7.579e- 010|RMSF=8.024e-005|ZeroPoint=0.0786097|Thermal=0.0835529|Dipole=-0.00 00865,0.0001213,0.0000115|DipoleDeriv=-0.5262491,-0.055954,-0.0000038, 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FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 13 11:37:50 2016.