Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2400. 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 14-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\Diene fragment\die ne frag broken sym.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.17957 0.41796 0. H -5.22549 0.4318 0.2253 C -3.53468 1.57547 -0.28437 H -4.06785 2.50317 -0.28437 H -2.48876 1.56163 -0.50966 C -3.41221 -0.91724 0. H -4.23764 -1.54742 -0.25777 C -2.18574 -1.45842 0.1987 H -1.35651 -0.83333 0.45667 H -2.04614 -2.51441 0.09728 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) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.8865 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A7 A(1,6,7) 97.2523 estimate D2E/DX2 ! ! A8 A(1,6,8) 142.8611 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -180.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 28.11 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -151.89 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -151.89 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 28.11 estimate D2E/DX2 ! ! D9 D(1,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(1,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 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 -4.179567 0.417957 0.000000 2 1 0 -5.225487 0.431795 0.225296 3 6 0 -3.534685 1.575467 -0.284368 4 1 0 -4.067849 2.503172 -0.284368 5 1 0 -2.488764 1.561628 -0.509664 6 6 0 -3.412209 -0.917245 0.000000 7 1 0 -4.237636 -1.547422 -0.257774 8 6 0 -2.185744 -1.458416 0.198703 9 1 0 -1.356514 -0.833330 0.456667 10 1 0 -2.046136 -2.514410 0.097276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.103938 0.000000 4 H 2.107479 2.427032 1.070000 0.000000 5 H 2.103938 3.050630 1.070000 1.852234 0.000000 6 C 1.540000 2.271265 2.511867 3.494278 2.693941 7 H 1.983062 2.264180 3.201138 4.054238 3.576059 8 C 2.745102 3.579616 3.355212 4.412466 3.116773 9 H 3.121520 4.077134 3.331045 4.362649 2.819859 10 H 3.627638 4.336449 4.369041 5.423015 4.144681 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 3.053066 1.070000 0.000000 10 H 2.103938 2.421527 1.070000 1.852234 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 0.831907 0.560586 0.092250 2 1 0 1.279235 1.503971 0.326393 3 6 0 1.611810 -0.537025 -0.061268 4 1 0 2.673375 -0.463499 0.050861 5 1 0 1.164482 -1.480410 -0.295411 6 6 0 -0.695953 0.454763 -0.069132 7 1 0 -0.867728 1.460527 -0.391364 8 6 0 -1.738659 -0.401911 0.055134 9 1 0 -1.573116 -1.408857 0.376933 10 1 0 -2.730877 -0.070214 -0.169320 --------------------------------------------------------------------- Rotational constants (GHZ): 23.7584164 4.8914593 4.1065462 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.7264282984 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=887893. 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) = 0.678335460941E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0052 ********************************************************************** 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 -- -1.01550 -0.94855 -0.80481 -0.68056 -0.61145 Alpha occ. eigenvalues -- -0.54793 -0.53470 -0.47290 -0.43378 -0.41192 Alpha occ. eigenvalues -- -0.35621 Alpha virt. eigenvalues -- 0.01254 0.06231 0.13785 0.19665 0.20429 Alpha virt. eigenvalues -- 0.21691 0.21747 0.23188 0.23451 0.23801 Alpha virt. eigenvalues -- 0.24306 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111559 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858486 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.324618 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851718 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.844583 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127356 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 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 0.875075 0.000000 0.000000 0.000000 8 C 0.000000 4.312009 0.000000 0.000000 9 H 0.000000 0.000000 0.848321 0.000000 10 H 0.000000 0.000000 0.000000 0.846275 Mulliken charges: 1 1 C -0.111559 2 H 0.141514 3 C -0.324618 4 H 0.148282 5 H 0.155417 6 C -0.127356 7 H 0.124925 8 C -0.312009 9 H 0.151679 10 H 0.153725 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029955 3 C -0.020919 6 C -0.002431 8 C -0.006605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1196 Y= 0.2819 Z= -0.0673 Tot= 0.3135 N-N= 6.972642829843D+01 E-N=-1.126186897130D+02 KE=-1.306189875336D+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 0.066965578 0.005535019 0.000427238 2 1 -0.005336641 -0.009725432 0.002351559 3 6 -0.017009741 -0.031243681 0.007651579 4 1 0.003176367 0.006739323 -0.002675584 5 1 0.004674710 0.006950584 -0.001538309 6 6 -0.019507580 0.013537417 0.000533443 7 1 -0.006267185 -0.025873641 -0.004896711 8 6 -0.039153317 0.039236099 -0.004174838 9 1 0.007388527 -0.002497889 0.001673407 10 1 0.005069283 -0.002657800 0.000648217 ------------------------------------------------------------------- Cartesian Forces: Max 0.066965578 RMS 0.018785216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044997603 RMS 0.015999289 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 0.01623 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=-2.85945688D-02 EMin= 2.36824156D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.919 Iteration 1 RMS(Cart)= 0.12310137 RMS(Int)= 0.00393817 Iteration 2 RMS(Cart)= 0.00580530 RMS(Int)= 0.00013066 Iteration 3 RMS(Cart)= 0.00000906 RMS(Int)= 0.00013049 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00559 0.00000 0.01281 0.01281 2.03481 R2 2.56096 -0.02007 0.00000 -0.03249 -0.03249 2.52847 R3 2.91018 -0.04500 0.00000 -0.13181 -0.13181 2.77837 R4 2.02201 0.00426 0.00000 0.00977 0.00977 2.03177 R5 2.02201 0.00480 0.00000 0.01101 0.01101 2.03302 R6 2.02201 0.02125 0.00000 0.04873 0.04873 2.07073 R7 2.56096 -0.03804 0.00000 -0.06157 -0.06157 2.49939 R8 2.02201 0.00467 0.00000 0.01071 0.01071 2.03271 R9 2.02201 0.00322 0.00000 0.00739 0.00739 2.02940 A1 2.09241 0.00690 0.00000 0.03723 0.03717 2.12959 A2 2.09241 -0.01306 0.00000 -0.06002 -0.06007 2.03235 A3 2.09836 0.00616 0.00000 0.02279 0.02274 2.12110 A4 2.09836 0.00413 0.00000 0.02015 0.02013 2.11848 A5 2.09241 0.00504 0.00000 0.02454 0.02452 2.11694 A6 2.09241 -0.00917 0.00000 -0.04468 -0.04470 2.04771 A7 1.69737 0.03917 0.00000 0.16475 0.16475 1.86212 A8 2.49340 -0.04445 0.00000 -0.16433 -0.16434 2.32906 A9 2.09241 0.00528 0.00000 -0.00042 -0.00042 2.09199 A10 2.09836 0.00549 0.00000 0.02674 0.02674 2.12509 A11 2.09241 0.00208 0.00000 0.01015 0.01015 2.10256 A12 2.09241 -0.00757 0.00000 -0.03689 -0.03689 2.05553 D1 0.00000 -0.00053 0.00000 -0.00662 -0.00637 -0.00637 D2 3.14159 0.00015 0.00000 0.00464 0.00489 -3.13671 D3 3.14159 -0.00142 0.00000 -0.02558 -0.02583 3.11576 D4 0.00000 -0.00074 0.00000 -0.01432 -0.01458 -0.01458 D5 0.49061 -0.00007 0.00000 0.00040 0.00071 0.49133 D6 -2.65098 -0.00033 0.00000 -0.00496 -0.00474 -2.65572 D7 -2.65098 0.00082 0.00000 0.01936 0.01915 -2.63183 D8 0.49061 0.00056 0.00000 0.01401 0.01369 0.50430 D9 0.00000 0.00047 0.00000 0.00842 0.00837 0.00837 D10 3.14159 0.00025 0.00000 0.00476 0.00471 -3.13688 D11 3.14159 0.00017 0.00000 0.00230 0.00235 -3.13925 D12 0.00000 -0.00005 0.00000 -0.00136 -0.00131 -0.00131 Item Value Threshold Converged? Maximum Force 0.044998 0.000450 NO RMS Force 0.015999 0.000300 NO Maximum Displacement 0.319232 0.001800 NO RMS Displacement 0.125378 0.001200 NO Predicted change in Energy=-1.551326D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.149583 0.383032 0.014295 2 1 0 -5.197527 0.397047 0.261411 3 6 0 -3.471864 1.502106 -0.266125 4 1 0 -3.952489 2.463855 -0.260962 5 1 0 -2.425817 1.474109 -0.515939 6 6 0 -3.503285 -0.937020 -0.023110 7 1 0 -4.282298 -1.661529 -0.285732 8 6 0 -2.263131 -1.348643 0.181606 9 1 0 -1.475321 -0.664400 0.442801 10 1 0 -2.013277 -2.389362 0.093522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076777 0.000000 3 C 1.338008 2.115978 0.000000 4 H 2.108184 2.468742 1.075169 0.000000 5 H 2.107835 3.073550 1.075828 1.837209 0.000000 6 C 1.470251 2.175119 2.451404 3.438650 2.686515 7 H 2.070714 2.318350 3.265849 4.138621 3.651266 8 C 2.566201 3.415330 3.128620 4.193439 2.912209 9 H 2.903861 3.874841 3.030266 4.051867 2.529001 10 H 3.500892 4.234585 4.171372 5.238313 3.932943 6 7 8 9 10 6 C 0.000000 7 H 1.095785 0.000000 8 C 1.322619 2.096028 0.000000 9 H 2.098579 3.066618 1.075666 0.000000 10 H 2.083992 2.412888 1.073910 1.840350 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 0.764742 0.563286 0.100738 2 1 0 1.179691 1.522609 0.359518 3 6 0 1.532460 -0.519506 -0.067894 4 1 0 2.600733 -0.471279 0.043704 5 1 0 1.105865 -1.471504 -0.330806 6 6 0 -0.693017 0.508318 -0.082436 7 1 0 -1.006738 1.505438 -0.411182 8 6 0 -1.592603 -0.450109 0.064141 9 1 0 -1.318871 -1.438948 0.387136 10 1 0 -2.630171 -0.258247 -0.135669 --------------------------------------------------------------------- Rotational constants (GHZ): 22.3223099 5.5240662 4.4981838 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 70.6539709544 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\Diene fragment\diene frag broken sym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.002837 -0.002747 -0.013074 Ang= -1.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.507977258180E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023106421 0.006475723 0.000860123 2 1 -0.006318773 -0.001448525 0.001878283 3 6 -0.006881501 -0.005246321 0.001877083 4 1 0.002789974 0.004197697 -0.001152579 5 1 0.002585279 0.004757537 -0.001022108 6 6 -0.031948719 -0.003863185 -0.005607119 7 1 0.000053675 -0.009053723 -0.001096803 8 6 0.004907978 0.008551126 0.002077912 9 1 0.005531963 -0.001856556 0.001235374 10 1 0.006173703 -0.002513773 0.000949834 ------------------------------------------------------------------- Cartesian Forces: Max 0.031948719 RMS 0.008347319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020975762 RMS 0.006325105 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= -1.70D-02 DEPred=-1.55D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0798D-01 Trust test= 1.10D+00 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01529 0.01581 0.02681 0.02681 Eigenvalues --- 0.02682 0.02686 0.12405 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16291 0.18500 0.22107 Eigenvalues --- 0.31484 0.36570 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37530 0.53871 0.66444 RFO step: Lambda=-5.18415914D-03 EMin= 2.36829623D-03 Quartic linear search produced a step of 0.29770. Iteration 1 RMS(Cart)= 0.07542677 RMS(Int)= 0.00260947 Iteration 2 RMS(Cart)= 0.00430749 RMS(Int)= 0.00005498 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00005495 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03481 0.00656 0.00381 0.02016 0.02397 2.05878 R2 2.52847 0.00240 -0.00967 0.01093 0.00126 2.52973 R3 2.77837 0.00119 -0.03924 0.03087 -0.00837 2.77000 R4 2.03177 0.00250 0.00291 0.00682 0.00973 2.04150 R5 2.03302 0.00263 0.00328 0.00702 0.01030 2.04332 R6 2.07073 0.00621 0.01451 0.01257 0.02707 2.09781 R7 2.49939 0.01494 -0.01833 0.04534 0.02701 2.52640 R8 2.03271 0.00317 0.00319 0.00894 0.01212 2.04484 R9 2.02940 0.00379 0.00220 0.01166 0.01386 2.04326 A1 2.12959 -0.00186 0.01107 -0.01679 -0.00576 2.12382 A2 2.03235 -0.00503 -0.01788 -0.01759 -0.03551 1.99683 A3 2.12110 0.00689 0.00677 0.03468 0.04141 2.16251 A4 2.11848 0.00285 0.00599 0.01730 0.02328 2.14176 A5 2.11694 0.00350 0.00730 0.02131 0.02860 2.14553 A6 2.04771 -0.00635 -0.01331 -0.03850 -0.05182 1.99589 A7 1.86212 0.01740 0.04905 0.07610 0.12512 1.98725 A8 2.32906 -0.02098 -0.04892 -0.08497 -0.13392 2.19514 A9 2.09199 0.00358 -0.00013 0.00893 0.00879 2.10078 A10 2.12509 0.00307 0.00796 0.01737 0.02532 2.15041 A11 2.10256 0.00411 0.00302 0.02959 0.03260 2.13516 A12 2.05553 -0.00718 -0.01098 -0.04698 -0.05797 1.99756 D1 -0.00637 0.00002 -0.00190 0.00262 0.00075 -0.00562 D2 -3.13671 -0.00009 0.00146 -0.01019 -0.00870 3.13778 D3 3.11576 -0.00003 -0.00769 0.02132 0.01361 3.12936 D4 -0.01458 -0.00014 -0.00434 0.00852 0.00415 -0.01043 D5 0.49133 0.00014 0.00021 0.01851 0.01865 0.50997 D6 -2.65572 0.00027 -0.00141 0.03275 0.03148 -2.62425 D7 -2.63183 0.00017 0.00570 0.00083 0.00639 -2.62544 D8 0.50430 0.00029 0.00408 0.01507 0.01922 0.52352 D9 0.00837 0.00018 0.00249 -0.00145 0.00114 0.00951 D10 -3.13688 -0.00006 0.00140 -0.00855 -0.00705 3.13926 D11 -3.13925 0.00034 0.00070 0.01438 0.01498 -3.12427 D12 -0.00131 0.00009 -0.00039 0.00729 0.00679 0.00548 Item Value Threshold Converged? Maximum Force 0.020976 0.000450 NO RMS Force 0.006325 0.000300 NO Maximum Displacement 0.195848 0.001800 NO RMS Displacement 0.076952 0.001200 NO Predicted change in Energy=-4.162578D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.138050 0.370589 0.009289 2 1 0 -5.188489 0.409530 0.295625 3 6 0 -3.442199 1.480976 -0.264365 4 1 0 -3.878321 2.468465 -0.222583 5 1 0 -2.398615 1.465984 -0.546985 6 6 0 -3.577049 -0.982173 -0.053551 7 1 0 -4.320635 -1.765167 -0.311132 8 6 0 -2.301491 -1.310650 0.175342 9 1 0 -1.542537 -0.587910 0.444669 10 1 0 -1.947206 -2.330447 0.115459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089462 0.000000 3 C 1.338677 2.123939 0.000000 4 H 2.126572 2.494854 1.080315 0.000000 5 H 2.129545 3.099916 1.081280 1.816517 0.000000 6 C 1.465822 2.157660 2.475829 3.467887 2.761459 7 H 2.167362 2.418808 3.363225 4.257596 3.766978 8 C 2.495413 3.362773 3.047579 4.114176 2.870694 9 H 2.800886 3.782865 2.896850 3.904170 2.436130 10 H 3.479463 4.248041 4.111718 5.183921 3.880140 6 7 8 9 10 6 C 0.000000 7 H 1.110111 0.000000 8 C 1.336914 2.126073 0.000000 9 H 2.131410 3.110465 1.082082 0.000000 10 H 2.121980 2.476830 1.081245 1.818947 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 0.732587 0.567077 0.103515 2 1 0 1.138023 1.530104 0.411941 3 6 0 1.518276 -0.501951 -0.075169 4 1 0 2.588406 -0.470753 0.069510 5 1 0 1.137126 -1.467615 -0.377465 6 6 0 -0.719070 0.557964 -0.099572 7 1 0 -1.134220 1.537302 -0.417208 8 6 0 -1.525703 -0.494179 0.072700 9 1 0 -1.172973 -1.464743 0.395945 10 1 0 -2.592907 -0.437761 -0.091561 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9993937 5.7364350 4.5905590 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 70.6266767582 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\Diene fragment\diene frag broken sym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.003127 -0.001946 -0.012385 Ang= -1.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.468236345219E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-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 0.005763722 0.004341449 -0.000532103 2 1 -0.001768333 0.000937467 0.000113178 3 6 -0.003787301 -0.004276305 0.001599971 4 1 0.001041800 0.000058882 -0.000297145 5 1 -0.000518506 0.001201105 -0.000418513 6 6 -0.002254764 -0.008743430 -0.001853004 7 1 0.005021390 0.004938561 0.001543962 8 6 -0.004657449 0.001853859 -0.000239961 9 1 0.000067760 -0.001417697 -0.000317924 10 1 0.001091682 0.001106109 0.000401539 ------------------------------------------------------------------- Cartesian Forces: Max 0.008743430 RMS 0.002952149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007205036 RMS 0.001850768 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= -3.97D-03 DEPred=-4.16D-03 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 8.4853D-01 6.7606D-01 Trust test= 9.55D-01 RLast= 2.25D-01 DXMaxT set to 6.76D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01530 0.01546 0.02680 0.02682 Eigenvalues --- 0.02685 0.02685 0.11851 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16526 0.18549 0.22175 Eigenvalues --- 0.31971 0.36963 0.37230 0.37230 0.37230 Eigenvalues --- 0.37260 0.40132 0.53874 0.66375 RFO step: Lambda=-4.30454928D-04 EMin= 2.36715995D-03 Quartic linear search produced a step of 0.06326. Iteration 1 RMS(Cart)= 0.04135674 RMS(Int)= 0.00088655 Iteration 2 RMS(Cart)= 0.00130531 RMS(Int)= 0.00002189 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00002188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05878 0.00177 0.00152 0.00506 0.00658 2.06536 R2 2.52973 -0.00438 0.00008 -0.00911 -0.00903 2.52070 R3 2.77000 0.00183 -0.00053 0.00517 0.00464 2.77465 R4 2.04150 -0.00038 0.00062 -0.00101 -0.00040 2.04111 R5 2.04332 -0.00041 0.00065 -0.00108 -0.00043 2.04289 R6 2.09781 -0.00721 0.00171 -0.02007 -0.01836 2.07944 R7 2.52640 -0.00374 0.00171 -0.00844 -0.00673 2.51967 R8 2.04484 -0.00098 0.00077 -0.00273 -0.00196 2.04288 R9 2.04326 -0.00071 0.00088 -0.00201 -0.00113 2.04212 A1 2.12382 -0.00172 -0.00036 -0.00963 -0.01003 2.11379 A2 1.99683 0.00013 -0.00225 0.00188 -0.00041 1.99643 A3 2.16251 0.00160 0.00262 0.00767 0.01025 2.17276 A4 2.14176 0.00054 0.00147 0.00364 0.00508 2.14684 A5 2.14553 0.00099 0.00181 0.00657 0.00835 2.15388 A6 1.99589 -0.00153 -0.00328 -0.01022 -0.01353 1.98236 A7 1.98725 0.00117 0.00791 0.00695 0.01485 2.00210 A8 2.19514 -0.00185 -0.00847 -0.00991 -0.01840 2.17674 A9 2.10078 0.00068 0.00056 0.00291 0.00346 2.10423 A10 2.15041 0.00048 0.00160 0.00325 0.00485 2.15526 A11 2.13516 0.00123 0.00206 0.00805 0.01011 2.14527 A12 1.99756 -0.00171 -0.00367 -0.01126 -0.01493 1.98262 D1 -0.00562 0.00012 0.00005 0.00861 0.00863 0.00301 D2 3.13778 0.00052 -0.00055 0.02388 0.02330 -3.12211 D3 3.12936 -0.00014 0.00086 -0.00880 -0.00791 3.12145 D4 -0.01043 0.00025 0.00026 0.00647 0.00676 -0.00367 D5 0.50997 0.00001 0.00118 0.05810 0.05924 0.56921 D6 -2.62425 0.00013 0.00199 0.06597 0.06795 -2.55630 D7 -2.62544 0.00026 0.00040 0.07441 0.07482 -2.55062 D8 0.52352 0.00038 0.00122 0.08227 0.08354 0.60706 D9 0.00951 -0.00017 0.00007 -0.00880 -0.00871 0.00081 D10 3.13926 -0.00007 -0.00045 -0.00458 -0.00501 3.13426 D11 -3.12427 -0.00005 0.00095 -0.00048 0.00045 -3.12382 D12 0.00548 0.00005 0.00043 0.00374 0.00415 0.00963 Item Value Threshold Converged? Maximum Force 0.007205 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.124379 0.001800 NO RMS Displacement 0.041411 0.001200 NO Predicted change in Energy=-2.340822D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.124440 0.371201 0.023838 2 1 0 -5.167965 0.416543 0.345590 3 6 0 -3.446356 1.480477 -0.274482 4 1 0 -3.878705 2.468444 -0.214264 5 1 0 -2.419611 1.477615 -0.612803 6 6 0 -3.577363 -0.988144 -0.069604 7 1 0 -4.306085 -1.758025 -0.364757 8 6 0 -2.311614 -1.316863 0.190488 9 1 0 -1.561211 -0.602547 0.499204 10 1 0 -1.941241 -2.329505 0.118559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092943 0.000000 3 C 1.333899 2.116692 0.000000 4 H 2.124971 2.487152 1.080106 0.000000 5 H 2.129766 3.098038 1.081052 1.808184 0.000000 6 C 1.468279 2.162301 2.480570 3.472712 2.777664 7 H 2.172005 2.444622 3.351891 4.250686 3.753621 8 C 2.482675 3.344771 3.054333 4.116813 2.909647 9 H 2.782859 3.751109 2.913993 3.912902 2.510077 10 H 3.474067 4.243120 4.115315 5.185060 3.906134 6 7 8 9 10 6 C 0.000000 7 H 1.100394 0.000000 8 C 1.333351 2.116798 0.000000 9 H 2.130046 3.100950 1.081045 0.000000 10 H 2.124041 2.480457 1.080645 1.808783 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 0.725378 0.557125 0.119769 2 1 0 1.125062 1.513633 0.465992 3 6 0 1.524900 -0.491258 -0.082576 4 1 0 2.591730 -0.458197 0.082985 5 1 0 1.172298 -1.448355 -0.440780 6 6 0 -0.723592 0.555779 -0.117569 7 1 0 -1.132672 1.514050 -0.471460 8 6 0 -1.524953 -0.490882 0.082795 9 1 0 -1.176560 -1.448273 0.444294 10 1 0 -2.590255 -0.457449 -0.095546 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2070135 5.7012910 4.6040947 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 70.6514334530 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\Diene fragment\diene frag broken sym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000226 0.000500 -0.001852 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.465477367816E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-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 -0.000470025 -0.000342335 -0.000520241 2 1 -0.000485262 0.000067973 0.000564012 3 6 -0.000030746 -0.000004830 -0.000609988 4 1 0.000431497 0.000230494 0.000170831 5 1 0.000023554 0.000412010 0.000158884 6 6 -0.002298260 -0.002999712 -0.000638910 7 1 0.001413214 0.002694332 0.000456019 8 6 0.000770642 -0.000067698 0.000258980 9 1 0.000226458 -0.000304646 -0.000056184 10 1 0.000418928 0.000314411 0.000216596 ------------------------------------------------------------------- Cartesian Forces: Max 0.002999712 RMS 0.000953785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002943263 RMS 0.000680017 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= -2.76D-04 DEPred=-2.34D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.1370D+00 4.5975D-01 Trust test= 1.18D+00 RLast= 1.53D-01 DXMaxT set to 6.76D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00201 0.01526 0.01614 0.02648 0.02682 Eigenvalues --- 0.02682 0.02794 0.11061 0.15999 0.16000 Eigenvalues --- 0.16000 0.16253 0.16638 0.18697 0.22344 Eigenvalues --- 0.32000 0.34024 0.37006 0.37230 0.37230 Eigenvalues --- 0.37260 0.37305 0.54274 0.72844 RFO step: Lambda=-1.10762131D-04 EMin= 2.01243521D-03 Quartic linear search produced a step of 0.24530. Iteration 1 RMS(Cart)= 0.04404964 RMS(Int)= 0.00089855 Iteration 2 RMS(Cart)= 0.00111094 RMS(Int)= 0.00001964 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06536 0.00063 0.00161 0.00211 0.00372 2.06908 R2 2.52070 0.00081 -0.00221 0.00154 -0.00067 2.52003 R3 2.77465 0.00052 0.00114 -0.00009 0.00105 2.77570 R4 2.04111 0.00005 -0.00010 0.00033 0.00023 2.04134 R5 2.04289 -0.00003 -0.00011 0.00010 -0.00001 2.04289 R6 2.07944 -0.00294 -0.00450 -0.00833 -0.01284 2.06661 R7 2.51967 0.00144 -0.00165 0.00245 0.00080 2.52047 R8 2.04288 -0.00006 -0.00048 0.00003 -0.00045 2.04243 R9 2.04212 -0.00017 -0.00028 -0.00039 -0.00066 2.04146 A1 2.11379 0.00004 -0.00246 0.00127 -0.00125 2.11254 A2 1.99643 0.00008 -0.00010 -0.00044 -0.00059 1.99583 A3 2.17276 -0.00011 0.00251 -0.00043 0.00204 2.17480 A4 2.14684 0.00029 0.00125 0.00250 0.00370 2.15054 A5 2.15388 0.00027 0.00205 0.00229 0.00430 2.15818 A6 1.98236 -0.00055 -0.00332 -0.00454 -0.00790 1.97446 A7 2.00210 -0.00079 0.00364 -0.00372 -0.00008 2.00202 A8 2.17674 -0.00018 -0.00451 -0.00328 -0.00780 2.16894 A9 2.10423 0.00097 0.00085 0.00709 0.00793 2.11216 A10 2.15526 0.00014 0.00119 0.00142 0.00261 2.15788 A11 2.14527 0.00048 0.00248 0.00354 0.00602 2.15129 A12 1.98262 -0.00062 -0.00366 -0.00496 -0.00862 1.97400 D1 0.00301 0.00013 0.00212 0.00062 0.00273 0.00575 D2 -3.12211 -0.00030 0.00572 -0.01885 -0.01313 -3.13524 D3 3.12145 0.00041 -0.00194 0.02258 0.02064 -3.14109 D4 -0.00367 -0.00002 0.00166 0.00312 0.00478 0.00111 D5 0.56921 0.00032 0.01453 0.08043 0.09495 0.66416 D6 -2.55630 0.00024 0.01667 0.07410 0.09077 -2.46552 D7 -2.55062 0.00006 0.01835 0.05977 0.07812 -2.47250 D8 0.60706 -0.00002 0.02049 0.05343 0.07394 0.68100 D9 0.00081 -0.00002 -0.00214 0.00121 -0.00092 -0.00011 D10 3.13426 -0.00002 -0.00123 0.00113 -0.00009 3.13417 D11 -3.12382 -0.00009 0.00011 -0.00537 -0.00527 -3.12908 D12 0.00963 -0.00008 0.00102 -0.00545 -0.00444 0.00519 Item Value Threshold Converged? Maximum Force 0.002943 0.000450 NO RMS Force 0.000680 0.000300 NO Maximum Displacement 0.120496 0.001800 NO RMS Displacement 0.044080 0.001200 NO Predicted change in Energy=-6.919010D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.118263 0.370330 0.028838 2 1 0 -5.144939 0.416560 0.406504 3 6 0 -3.454073 1.480432 -0.294986 4 1 0 -3.875662 2.470647 -0.202083 5 1 0 -2.442612 1.483639 -0.676567 6 6 0 -3.575277 -0.989740 -0.084535 7 1 0 -4.293094 -1.741674 -0.424091 8 6 0 -2.317246 -1.322960 0.207493 9 1 0 -1.576713 -0.617443 0.556780 10 1 0 -1.936713 -2.330594 0.124415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094912 0.000000 3 C 1.333544 2.117295 0.000000 4 H 2.126855 2.490124 1.080228 0.000000 5 H 2.131868 3.100689 1.081050 1.803594 0.000000 6 C 1.468835 2.163941 2.482082 3.475389 2.784068 7 H 2.167088 2.464448 3.332056 4.238772 3.727019 8 C 2.478470 3.325866 3.066573 4.121634 2.945213 9 H 2.777390 3.718061 2.941270 3.923944 2.585628 10 H 3.473224 4.233100 4.123372 5.188259 3.930124 6 7 8 9 10 6 C 0.000000 7 H 1.093602 0.000000 8 C 1.333776 2.116175 0.000000 9 H 2.131701 3.099150 1.080808 0.000000 10 H 2.127543 2.490023 1.080293 1.803171 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 0.721156 0.551267 0.131573 2 1 0 1.106473 1.492706 0.536609 3 6 0 1.531691 -0.483621 -0.092885 4 1 0 2.592241 -0.459738 0.110966 5 1 0 1.198041 -1.429417 -0.496389 6 6 0 -0.723582 0.552158 -0.133397 7 1 0 -1.114863 1.492906 -0.530708 8 6 0 -1.529265 -0.486470 0.092619 9 1 0 -1.190260 -1.430854 0.494312 10 1 0 -2.591632 -0.465613 -0.102254 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3223541 5.6554143 4.6097674 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 70.6340204020 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\Diene fragment\diene frag broken sym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000197 0.000840 -0.000572 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464809499733E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-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 -0.001153396 0.000547111 0.000988969 2 1 0.000169874 -0.000182205 -0.000229990 3 6 0.000621885 0.000256965 0.000148129 4 1 -0.000187153 -0.000038348 -0.000266271 5 1 -0.000069693 -0.000220140 -0.000152910 6 6 0.000789710 -0.000624312 -0.000548421 7 1 -0.000481634 0.000246118 -0.000144657 8 6 0.000500779 -0.000171426 0.000130461 9 1 -0.000034783 0.000228431 0.000002497 10 1 -0.000155590 -0.000042194 0.000072194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001153396 RMS 0.000423907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000668250 RMS 0.000277547 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 2 3 4 5 DE= -6.68D-05 DEPred=-6.92D-05 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 1.1370D+00 5.1983D-01 Trust test= 9.65D-01 RLast= 1.73D-01 DXMaxT set to 6.76D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00149 0.01532 0.01768 0.02651 0.02682 Eigenvalues --- 0.02708 0.03150 0.11752 0.15513 0.16000 Eigenvalues --- 0.16007 0.16031 0.16521 0.18430 0.22660 Eigenvalues --- 0.31945 0.35409 0.36953 0.37230 0.37233 Eigenvalues --- 0.37256 0.37510 0.54246 0.74355 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.11650453D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99447 0.00553 Iteration 1 RMS(Cart)= 0.02804823 RMS(Int)= 0.00034008 Iteration 2 RMS(Cart)= 0.00056523 RMS(Int)= 0.00001107 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06908 -0.00025 -0.00002 0.00023 0.00021 2.06929 R2 2.52003 0.00025 0.00000 0.00012 0.00012 2.52016 R3 2.77570 0.00060 -0.00001 0.00245 0.00245 2.77815 R4 2.04134 0.00001 0.00000 0.00004 0.00003 2.04137 R5 2.04289 -0.00001 0.00000 -0.00009 -0.00009 2.04280 R6 2.06661 0.00019 0.00007 -0.00294 -0.00287 2.06374 R7 2.52047 0.00033 0.00000 0.00057 0.00056 2.52103 R8 2.04243 0.00013 0.00000 0.00013 0.00013 2.04256 R9 2.04146 -0.00002 0.00000 -0.00029 -0.00029 2.04117 A1 2.11254 0.00050 0.00001 0.00203 0.00201 2.11455 A2 1.99583 0.00017 0.00000 0.00039 0.00037 1.99620 A3 2.17480 -0.00067 -0.00001 -0.00248 -0.00252 2.17227 A4 2.15054 0.00003 -0.00002 0.00105 0.00101 2.15155 A5 2.15818 -0.00023 -0.00002 -0.00035 -0.00040 2.15778 A6 1.97446 0.00020 0.00004 -0.00070 -0.00067 1.97379 A7 2.00202 -0.00057 0.00000 -0.00361 -0.00361 1.99840 A8 2.16894 0.00007 0.00004 -0.00134 -0.00130 2.16764 A9 2.11216 0.00051 -0.00004 0.00491 0.00486 2.11702 A10 2.15788 -0.00017 -0.00001 -0.00044 -0.00046 2.15742 A11 2.15129 -0.00005 -0.00003 0.00116 0.00113 2.15241 A12 1.97400 0.00022 0.00005 -0.00073 -0.00068 1.97332 D1 0.00575 -0.00013 -0.00002 0.00011 0.00010 0.00585 D2 -3.13524 0.00030 0.00007 0.01244 0.01252 -3.12272 D3 -3.14109 -0.00042 -0.00011 -0.01493 -0.01505 3.12705 D4 0.00111 0.00001 -0.00003 -0.00260 -0.00263 -0.00152 D5 0.66416 -0.00010 -0.00053 0.04091 0.04040 0.70456 D6 -2.46552 -0.00003 -0.00050 0.04497 0.04447 -2.42106 D7 -2.47250 0.00017 -0.00043 0.05505 0.05462 -2.41788 D8 0.68100 0.00024 -0.00041 0.05911 0.05869 0.73969 D9 -0.00011 -0.00007 0.00001 -0.00385 -0.00385 -0.00396 D10 3.13417 -0.00014 0.00000 -0.00636 -0.00636 3.12780 D11 -3.12908 0.00002 0.00003 0.00050 0.00054 -3.12854 D12 0.00519 -0.00006 0.00002 -0.00200 -0.00197 0.00323 Item Value Threshold Converged? Maximum Force 0.000668 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.073360 0.001800 NO RMS Displacement 0.028113 0.001200 NO Predicted change in Energy=-1.852248D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.111842 0.372418 0.042006 2 1 0 -5.130761 0.414789 0.440854 3 6 0 -3.458844 1.483159 -0.302029 4 1 0 -3.881355 2.472749 -0.206479 5 1 0 -2.459805 1.486793 -0.714912 6 6 0 -3.569260 -0.987225 -0.093123 7 1 0 -4.284490 -1.725716 -0.461529 8 6 0 -2.317739 -1.329375 0.217326 9 1 0 -1.583251 -0.632430 0.595601 10 1 0 -1.937246 -2.335966 0.124054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095021 0.000000 3 C 1.333609 2.118631 0.000000 4 H 2.127500 2.493041 1.080247 0.000000 5 H 2.131662 3.101450 1.081001 1.803168 0.000000 6 C 1.470131 2.165423 2.481659 3.475870 2.781777 7 H 2.164607 2.472293 3.317230 4.225479 3.703228 8 C 2.479041 3.317403 3.079318 4.132875 2.969858 9 H 2.776682 3.702086 2.966363 3.945473 2.641383 10 H 3.474327 4.226766 4.133101 5.197360 3.948471 6 7 8 9 10 6 C 0.000000 7 H 1.092083 0.000000 8 C 1.334073 2.118027 0.000000 9 H 2.131773 3.099918 1.080877 0.000000 10 H 2.128318 2.494968 1.080139 1.802693 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 0.719832 0.545469 0.144728 2 1 0 1.096250 1.481469 0.570502 3 6 0 1.537020 -0.480300 -0.097169 4 1 0 2.596640 -0.455902 0.111502 5 1 0 1.211909 -1.415249 -0.531606 6 6 0 -0.721491 0.547068 -0.144879 7 1 0 -1.096788 1.479966 -0.570905 8 6 0 -1.536134 -0.481196 0.097570 9 1 0 -1.207361 -1.416299 0.528599 10 1 0 -2.596013 -0.460235 -0.109591 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4553660 5.6110421 4.6080261 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 70.6078226403 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\Diene fragment\diene frag broken sym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000088 0.000737 0.000341 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464644728743E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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 -0.000895218 0.000437421 -0.000181054 2 1 0.000505737 -0.000193778 0.000131460 3 6 0.000140065 -0.000073315 -0.000376535 4 1 -0.000089128 -0.000077638 0.000149632 5 1 0.000116604 -0.000251607 0.000211803 6 6 0.001433643 0.000315973 0.000595637 7 1 -0.000655378 -0.000420976 -0.000412254 8 6 -0.000260855 0.000052382 0.000050900 9 1 -0.000103510 0.000280479 -0.000046777 10 1 -0.000191961 -0.000068941 -0.000122811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433643 RMS 0.000415103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852966 RMS 0.000282027 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 2 3 4 5 6 DE= -1.65D-05 DEPred=-1.85D-05 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 1.1370D+00 3.0820D-01 Trust test= 8.90D-01 RLast= 1.03D-01 DXMaxT set to 6.76D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00110 0.01537 0.01945 0.02644 0.02696 Eigenvalues --- 0.02703 0.04245 0.11622 0.14329 0.16002 Eigenvalues --- 0.16005 0.16077 0.16479 0.18586 0.21647 Eigenvalues --- 0.32060 0.36951 0.37160 0.37233 0.37238 Eigenvalues --- 0.37258 0.41799 0.54223 0.77639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.96373281D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89958 0.15083 -0.05041 Iteration 1 RMS(Cart)= 0.01056148 RMS(Int)= 0.00005293 Iteration 2 RMS(Cart)= 0.00006527 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06929 -0.00043 0.00017 -0.00107 -0.00090 2.06839 R2 2.52016 -0.00025 -0.00005 -0.00042 -0.00047 2.51969 R3 2.77815 -0.00007 -0.00019 0.00119 0.00100 2.77915 R4 2.04137 -0.00002 0.00001 -0.00013 -0.00012 2.04125 R5 2.04280 0.00003 0.00001 -0.00006 -0.00005 2.04275 R6 2.06374 0.00085 -0.00036 0.00101 0.00065 2.06439 R7 2.52103 -0.00062 -0.00002 -0.00085 -0.00086 2.52017 R8 2.04256 0.00009 -0.00004 0.00016 0.00013 2.04269 R9 2.04117 0.00001 0.00000 -0.00014 -0.00014 2.04102 A1 2.11455 0.00051 -0.00026 0.00266 0.00239 2.11695 A2 1.99620 0.00010 -0.00007 0.00058 0.00052 1.99672 A3 2.17227 -0.00061 0.00036 -0.00320 -0.00284 2.16943 A4 2.15155 -0.00004 0.00009 -0.00007 0.00002 2.15157 A5 2.15778 -0.00025 0.00026 -0.00166 -0.00140 2.15638 A6 1.97379 0.00029 -0.00033 0.00174 0.00141 1.97520 A7 1.99840 -0.00013 0.00036 -0.00252 -0.00216 1.99624 A8 2.16764 -0.00012 -0.00026 0.00009 -0.00018 2.16747 A9 2.11702 0.00025 -0.00009 0.00246 0.00237 2.11939 A10 2.15742 -0.00022 0.00018 -0.00149 -0.00131 2.15611 A11 2.15241 -0.00013 0.00019 -0.00052 -0.00033 2.15208 A12 1.97332 0.00035 -0.00037 0.00203 0.00166 1.97498 D1 0.00585 -0.00001 0.00013 -0.00255 -0.00242 0.00343 D2 -3.12272 -0.00029 -0.00192 -0.00438 -0.00630 -3.12902 D3 3.12705 0.00018 0.00255 0.00016 0.00271 3.12977 D4 -0.00152 -0.00009 0.00051 -0.00167 -0.00116 -0.00268 D5 0.70456 0.00015 0.00073 0.02446 0.02518 0.72974 D6 -2.42106 0.00008 0.00011 0.02263 0.02274 -2.39832 D7 -2.41788 -0.00003 -0.00155 0.02188 0.02034 -2.39754 D8 0.73969 -0.00011 -0.00217 0.02006 0.01790 0.75759 D9 -0.00396 -0.00002 0.00034 -0.00133 -0.00099 -0.00496 D10 3.12780 0.00008 0.00063 0.00070 0.00134 3.12914 D11 -3.12854 -0.00010 -0.00032 -0.00323 -0.00355 -3.13210 D12 0.00323 0.00000 -0.00003 -0.00119 -0.00122 0.00200 Item Value Threshold Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.029652 0.001800 NO RMS Displacement 0.010564 0.001200 NO Predicted change in Energy=-6.727728D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.111469 0.372860 0.044244 2 1 0 -5.124544 0.414197 0.456546 3 6 0 -3.460792 1.482493 -0.306731 4 1 0 -3.880681 2.472644 -0.206281 5 1 0 -2.465030 1.483432 -0.727406 6 6 0 -3.567463 -0.986285 -0.095846 7 1 0 -4.280985 -1.720460 -0.476996 8 6 0 -2.318630 -1.329991 0.221667 9 1 0 -1.587895 -0.634060 0.609154 10 1 0 -1.937102 -2.335634 0.123418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094543 0.000000 3 C 1.333360 2.119416 0.000000 4 H 2.127233 2.494743 1.080184 0.000000 5 H 2.130628 3.101294 1.080976 1.803935 0.000000 6 C 1.470661 2.165869 2.480064 3.474838 2.777360 7 H 2.163890 2.477873 3.310682 4.220860 3.691249 8 C 2.479002 3.312177 3.081201 4.133180 2.972796 9 H 2.775147 3.691886 2.970923 3.946317 2.653211 10 H 3.474202 4.222835 4.133370 5.196705 3.948148 6 7 8 9 10 6 C 0.000000 7 H 1.092429 0.000000 8 C 1.333617 2.119301 0.000000 9 H 2.130676 3.100439 1.080944 0.000000 10 H 2.127650 2.496542 1.080063 1.803674 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 0.719880 0.544538 0.148026 2 1 0 1.091659 1.475545 0.587377 3 6 0 1.537443 -0.479198 -0.099774 4 1 0 2.595824 -0.457894 0.115105 5 1 0 1.211982 -1.410075 -0.542553 6 6 0 -0.720613 0.545273 -0.148320 7 1 0 -1.090190 1.474946 -0.587096 8 6 0 -1.537273 -0.479381 0.100043 9 1 0 -1.210043 -1.410630 0.540650 10 1 0 -2.595857 -0.459282 -0.113334 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4839348 5.6035133 4.6127123 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 70.6110517341 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\Diene fragment\diene frag broken sym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 0.000177 0.000176 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464555484577E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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 -0.000457788 0.000066898 0.000169272 2 1 0.000300720 -0.000172300 -0.000024632 3 6 0.000172844 0.000141806 -0.000177180 4 1 -0.000076193 -0.000037603 0.000034196 5 1 0.000098292 -0.000130486 0.000045749 6 6 0.000554248 0.000478467 0.000218508 7 1 -0.000448477 -0.000457553 -0.000246579 8 6 0.000003061 0.000031299 -0.000017834 9 1 -0.000037905 0.000161713 0.000042642 10 1 -0.000108802 -0.000082242 -0.000044141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554248 RMS 0.000230101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000686457 RMS 0.000167750 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -8.92D-06 DEPred=-6.73D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-02 DXNew= 1.1370D+00 1.3391D-01 Trust test= 1.33D+00 RLast= 4.46D-02 DXMaxT set to 6.76D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.01550 0.01970 0.02620 0.02670 Eigenvalues --- 0.02755 0.04345 0.10901 0.14353 0.16003 Eigenvalues --- 0.16006 0.16087 0.16670 0.18965 0.20525 Eigenvalues --- 0.32327 0.36525 0.37036 0.37231 0.37255 Eigenvalues --- 0.37266 0.37592 0.54538 0.78115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.94640297D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69570 -0.61905 -0.16063 0.08397 Iteration 1 RMS(Cart)= 0.01009799 RMS(Int)= 0.00004556 Iteration 2 RMS(Cart)= 0.00006798 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06839 -0.00029 -0.00092 -0.00040 -0.00132 2.06706 R2 2.51969 0.00010 -0.00026 0.00048 0.00022 2.51990 R3 2.77915 -0.00013 0.00080 -0.00051 0.00029 2.77944 R4 2.04125 0.00000 -0.00010 0.00002 -0.00008 2.04117 R5 2.04275 0.00007 -0.00004 0.00027 0.00023 2.04298 R6 2.06439 0.00069 0.00131 0.00077 0.00208 2.06648 R7 2.52017 -0.00017 -0.00062 0.00015 -0.00048 2.51969 R8 2.04269 0.00009 0.00013 0.00020 0.00033 2.04302 R9 2.04102 0.00004 -0.00007 0.00012 0.00005 2.04107 A1 2.11695 0.00031 0.00192 0.00100 0.00292 2.11987 A2 1.99672 -0.00004 0.00044 -0.00077 -0.00033 1.99638 A3 2.16943 -0.00027 -0.00234 -0.00023 -0.00257 2.16686 A4 2.15157 -0.00003 -0.00022 -0.00001 -0.00023 2.15134 A5 2.15638 -0.00012 -0.00136 -0.00004 -0.00141 2.15497 A6 1.97520 0.00015 0.00159 0.00006 0.00165 1.97685 A7 1.99624 0.00006 -0.00177 0.00091 -0.00087 1.99538 A8 2.16747 -0.00013 0.00043 -0.00097 -0.00054 2.16693 A9 2.11939 0.00007 0.00136 0.00004 0.00139 2.12078 A10 2.15611 -0.00010 -0.00117 -0.00011 -0.00128 2.15483 A11 2.15208 -0.00009 -0.00065 -0.00006 -0.00071 2.15137 A12 1.97498 0.00019 0.00183 0.00015 0.00198 1.97696 D1 0.00343 -0.00001 -0.00191 0.00033 -0.00157 0.00185 D2 -3.12902 -0.00007 -0.00232 -0.00114 -0.00346 -3.13248 D3 3.12977 0.00001 -0.00100 0.00053 -0.00046 3.12930 D4 -0.00268 -0.00005 -0.00141 -0.00093 -0.00235 -0.00503 D5 0.72974 0.00003 0.01264 0.00692 0.01956 0.74930 D6 -2.39832 0.00003 0.01161 0.00878 0.02038 -2.37793 D7 -2.39754 0.00000 0.01178 0.00672 0.01850 -2.37905 D8 0.75759 0.00000 0.01074 0.00857 0.01932 0.77690 D9 -0.00496 0.00001 -0.00091 0.00089 -0.00002 -0.00498 D10 3.12914 -0.00001 0.00045 -0.00193 -0.00148 3.12767 D11 -3.13210 0.00002 -0.00199 0.00286 0.00087 -3.13122 D12 0.00200 -0.00001 -0.00063 0.00005 -0.00058 0.00142 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.027367 0.001800 NO RMS Displacement 0.010102 0.001200 NO Predicted change in Energy=-2.944608D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.110295 0.373493 0.047372 2 1 0 -5.118004 0.412601 0.471028 3 6 0 -3.462420 1.482598 -0.310816 4 1 0 -3.880887 2.472932 -0.206760 5 1 0 -2.470065 1.481247 -0.739772 6 6 0 -3.565514 -0.984820 -0.099237 7 1 0 -4.277990 -1.716070 -0.490981 8 6 0 -2.319230 -1.330579 0.224932 9 1 0 -1.592416 -0.636308 0.623112 10 1 0 -1.937769 -2.335899 0.122890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093842 0.000000 3 C 1.333475 2.120645 0.000000 4 H 2.127171 2.496962 1.080140 0.000000 5 H 2.130040 3.101552 1.081098 1.804982 0.000000 6 C 1.470814 2.165228 2.478618 3.473769 2.773406 7 H 2.164305 2.482403 3.305918 4.217370 3.681484 8 C 2.478569 3.306414 3.083484 4.134226 2.976537 9 H 2.773245 3.681455 2.976390 3.948817 2.666788 10 H 3.473670 4.217742 4.134439 5.197041 3.949447 6 7 8 9 10 6 C 0.000000 7 H 1.093532 0.000000 8 C 1.333364 2.120819 0.000000 9 H 2.129874 3.101515 1.081119 0.000000 10 H 2.127043 2.497531 1.080090 1.805021 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 0.719451 0.543366 0.151961 2 1 0 1.085725 1.470389 0.602476 3 6 0 1.538368 -0.477903 -0.102085 4 1 0 2.595793 -0.458133 0.117382 5 1 0 1.213188 -1.404883 -0.553460 6 6 0 -0.719572 0.543244 -0.152189 7 1 0 -1.085069 1.470707 -0.601675 8 6 0 -1.538357 -0.477959 0.101964 9 1 0 -1.212980 -1.404793 0.553547 10 1 0 -2.595997 -0.457776 -0.116172 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5131851 5.5950381 4.6168405 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 70.6107776423 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\Diene fragment\diene frag broken sym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 0.000206 0.000055 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464524355929E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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 0.000052004 0.000108529 -0.000006206 2 1 0.000033802 -0.000026065 -0.000023350 3 6 -0.000018600 -0.000020913 0.000050193 4 1 -0.000014094 -0.000017105 -0.000009004 5 1 0.000008294 -0.000018019 -0.000022054 6 6 -0.000105640 0.000134787 0.000064350 7 1 -0.000017918 -0.000134615 -0.000068643 8 6 0.000035668 -0.000033850 0.000077668 9 1 0.000016435 0.000018094 -0.000020234 10 1 0.000010051 -0.000010844 -0.000042721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134787 RMS 0.000054701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126282 RMS 0.000039227 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -3.11D-06 DEPred=-2.94D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-02 DXNew= 1.1370D+00 1.1896D-01 Trust test= 1.06D+00 RLast= 3.97D-02 DXMaxT set to 6.76D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.01586 0.01967 0.02628 0.02678 Eigenvalues --- 0.02860 0.04341 0.10872 0.14823 0.15991 Eigenvalues --- 0.16010 0.16043 0.16191 0.18349 0.20403 Eigenvalues --- 0.32045 0.32388 0.36955 0.37203 0.37244 Eigenvalues --- 0.37267 0.37295 0.54940 0.79580 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.22333060D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88409 0.25170 -0.12970 -0.03524 0.02915 Iteration 1 RMS(Cart)= 0.00091909 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06706 -0.00004 -0.00008 -0.00010 -0.00017 2.06689 R2 2.51990 -0.00006 -0.00007 0.00000 -0.00007 2.51984 R3 2.77944 0.00000 0.00009 -0.00006 0.00002 2.77946 R4 2.04117 -0.00001 -0.00001 -0.00001 -0.00003 2.04114 R5 2.04298 0.00002 -0.00003 0.00009 0.00006 2.04304 R6 2.06648 0.00013 0.00020 0.00025 0.00045 2.06692 R7 2.51969 0.00007 -0.00008 0.00020 0.00012 2.51981 R8 2.04302 0.00002 -0.00001 0.00007 0.00006 2.04308 R9 2.04107 0.00002 -0.00001 0.00006 0.00005 2.04113 A1 2.11987 0.00002 0.00003 0.00025 0.00029 2.12015 A2 1.99638 -0.00003 0.00013 -0.00030 -0.00017 1.99621 A3 2.16686 0.00000 -0.00016 0.00005 -0.00012 2.16674 A4 2.15134 -0.00001 -0.00007 0.00001 -0.00007 2.15127 A5 2.15497 -0.00001 -0.00015 0.00001 -0.00015 2.15482 A6 1.97685 0.00002 0.00023 -0.00001 0.00021 1.97706 A7 1.99538 0.00010 -0.00021 0.00070 0.00049 1.99586 A8 2.16693 -0.00003 0.00026 -0.00041 -0.00016 2.16678 A9 2.12078 -0.00007 -0.00004 -0.00027 -0.00031 2.12047 A10 2.15483 0.00000 -0.00011 0.00005 -0.00006 2.15477 A11 2.15137 -0.00001 -0.00013 0.00004 -0.00009 2.15128 A12 1.97696 0.00001 0.00024 -0.00008 0.00016 1.97712 D1 0.00185 -0.00001 -0.00023 0.00000 -0.00023 0.00162 D2 -3.13248 0.00002 0.00000 0.00050 0.00051 -3.13197 D3 3.12930 -0.00002 -0.00027 -0.00034 -0.00062 3.12869 D4 -0.00503 0.00001 -0.00004 0.00016 0.00012 -0.00491 D5 0.74930 0.00001 -0.00137 0.00355 0.00218 0.75148 D6 -2.37793 -0.00002 -0.00165 0.00220 0.00055 -2.37739 D7 -2.37905 0.00002 -0.00133 0.00387 0.00254 -2.37651 D8 0.77690 -0.00001 -0.00161 0.00251 0.00091 0.77781 D9 -0.00498 -0.00001 -0.00013 0.00030 0.00017 -0.00481 D10 3.12767 0.00005 0.00032 0.00162 0.00193 3.12960 D11 -3.13122 -0.00004 -0.00043 -0.00115 -0.00158 -3.13280 D12 0.00142 0.00002 0.00002 0.00016 0.00018 0.00161 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002525 0.001800 NO RMS Displacement 0.000919 0.001200 YES Predicted change in Energy=-2.344473D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.110252 0.373667 0.047961 2 1 0 -5.117732 0.412743 0.471928 3 6 0 -3.462397 1.482526 -0.310898 4 1 0 -3.880862 2.472891 -0.207277 5 1 0 -2.470336 1.480701 -0.740610 6 6 0 -3.565701 -0.984739 -0.098765 7 1 0 -4.277559 -1.715975 -0.492317 8 6 0 -2.319443 -1.330608 0.225641 9 1 0 -1.592743 -0.636382 0.624198 10 1 0 -1.937566 -2.335627 0.121908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093752 0.000000 3 C 1.333440 2.120704 0.000000 4 H 2.127088 2.497074 1.080126 0.000000 5 H 2.129950 3.101530 1.081129 1.805122 0.000000 6 C 1.470827 2.165051 2.478521 3.473658 2.773117 7 H 2.164832 2.483364 3.305723 4.217252 3.680549 8 C 2.478532 3.306108 3.083495 4.134253 2.976553 9 H 2.773102 3.680950 2.976539 3.948976 2.667379 10 H 3.473659 4.217761 4.134093 5.196788 3.948688 6 7 8 9 10 6 C 0.000000 7 H 1.093769 0.000000 8 C 1.333425 2.120893 0.000000 9 H 2.129927 3.101671 1.081152 0.000000 10 H 2.127069 2.497361 1.080118 1.805168 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 0.719490 0.543256 0.152295 2 1 0 1.085546 1.470144 0.603043 3 6 0 1.538309 -0.477926 -0.102235 4 1 0 2.595784 -0.458130 0.116916 5 1 0 1.212952 -1.404527 -0.554333 6 6 0 -0.719487 0.543316 -0.152132 7 1 0 -1.084976 1.470110 -0.603576 8 6 0 -1.538396 -0.477805 0.102275 9 1 0 -1.213091 -1.404451 0.554373 10 1 0 -2.595708 -0.458195 -0.117639 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5121657 5.5948355 4.6172656 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 70.6105452002 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\Diene fragment\diene frag broken sym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000003 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464522878943E-01 A.U. after 9 cycles NFock= 8 Conv=0.26D-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 0.000021165 -0.000000028 0.000008036 2 1 -0.000003232 -0.000000183 0.000004453 3 6 -0.000016180 -0.000008381 -0.000004542 4 1 0.000002428 -0.000004666 0.000005688 5 1 0.000004629 0.000000359 0.000002028 6 6 -0.000010506 0.000051034 -0.000042867 7 1 0.000017867 -0.000026457 0.000028862 8 6 -0.000001248 0.000002666 -0.000037944 9 1 -0.000009165 -0.000011699 0.000017999 10 1 -0.000005757 -0.000002643 0.000018287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051034 RMS 0.000018031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036803 RMS 0.000013092 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -1.48D-07 DEPred=-2.34D-07 R= 6.30D-01 Trust test= 6.30D-01 RLast= 4.49D-03 DXMaxT set to 6.76D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.01840 0.01990 0.02640 0.02669 Eigenvalues --- 0.04252 0.04336 0.10683 0.13390 0.14993 Eigenvalues --- 0.16009 0.16015 0.16156 0.18458 0.20334 Eigenvalues --- 0.31846 0.32553 0.37032 0.37202 0.37246 Eigenvalues --- 0.37271 0.37362 0.54989 0.80283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.84570371D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.78277 0.29257 -0.14848 0.05898 0.01415 Iteration 1 RMS(Cart)= 0.00024849 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06689 0.00000 0.00000 0.00001 0.00001 2.06690 R2 2.51984 -0.00002 0.00006 -0.00011 -0.00004 2.51979 R3 2.77946 -0.00001 -0.00009 0.00005 -0.00004 2.77942 R4 2.04114 0.00000 0.00001 -0.00002 -0.00001 2.04113 R5 2.04304 0.00000 0.00001 0.00000 0.00001 2.04305 R6 2.06692 0.00000 0.00005 -0.00002 0.00004 2.06696 R7 2.51981 -0.00001 -0.00001 0.00002 0.00002 2.51982 R8 2.04308 -0.00001 0.00000 -0.00001 -0.00001 2.04307 R9 2.04113 0.00000 0.00001 0.00000 0.00001 2.04113 A1 2.12015 0.00000 -0.00005 0.00002 -0.00002 2.12013 A2 1.99621 0.00000 -0.00003 0.00000 -0.00003 1.99618 A3 2.16674 0.00001 0.00008 -0.00002 0.00005 2.16679 A4 2.15127 0.00000 -0.00002 0.00000 -0.00002 2.15125 A5 2.15482 0.00000 0.00003 -0.00003 0.00001 2.15483 A6 1.97706 0.00000 -0.00002 0.00003 0.00001 1.97708 A7 1.99586 0.00003 0.00004 0.00022 0.00025 1.99612 A8 2.16678 0.00000 0.00002 -0.00002 0.00000 2.16678 A9 2.12047 -0.00004 -0.00007 -0.00020 -0.00027 2.12021 A10 2.15477 0.00000 0.00002 0.00002 0.00003 2.15481 A11 2.15128 0.00000 -0.00002 0.00001 -0.00001 2.15126 A12 1.97712 0.00000 0.00000 -0.00003 -0.00003 1.97709 D1 0.00162 0.00000 0.00011 -0.00007 0.00004 0.00166 D2 -3.13197 0.00000 -0.00009 -0.00002 -0.00010 -3.13208 D3 3.12869 0.00001 0.00011 0.00011 0.00022 3.12891 D4 -0.00491 0.00000 -0.00008 0.00017 0.00009 -0.00483 D5 0.75148 -0.00001 -0.00141 0.00093 -0.00049 0.75099 D6 -2.37739 0.00001 -0.00088 0.00119 0.00032 -2.37707 D7 -2.37651 -0.00001 -0.00142 0.00075 -0.00066 -2.37717 D8 0.77781 0.00001 -0.00088 0.00102 0.00014 0.77795 D9 -0.00481 0.00001 0.00009 -0.00014 -0.00005 -0.00486 D10 3.12960 -0.00003 -0.00054 -0.00013 -0.00067 3.12893 D11 -3.13280 0.00003 0.00066 0.00014 0.00080 -3.13200 D12 0.00161 0.00000 0.00003 0.00015 0.00019 0.00179 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000570 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-4.168415D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3334 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4708 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0801 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0811 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0812 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.4759 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.3743 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.1451 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.2589 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.4623 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.2773 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.3545 -DE/DX = 0.0 ! ! A8 A(1,6,8) 124.1472 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4942 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4593 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.259 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2806 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0931 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.4488 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 179.2605 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -0.2814 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 43.0566 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -136.2142 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -136.1638 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 44.5653 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) -0.2755 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 179.3129 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.4965 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.092 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.110252 0.373667 0.047961 2 1 0 -5.117732 0.412743 0.471928 3 6 0 -3.462397 1.482526 -0.310898 4 1 0 -3.880862 2.472891 -0.207277 5 1 0 -2.470336 1.480701 -0.740610 6 6 0 -3.565701 -0.984739 -0.098765 7 1 0 -4.277559 -1.715975 -0.492317 8 6 0 -2.319443 -1.330608 0.225641 9 1 0 -1.592743 -0.636382 0.624198 10 1 0 -1.937566 -2.335627 0.121908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093752 0.000000 3 C 1.333440 2.120704 0.000000 4 H 2.127088 2.497074 1.080126 0.000000 5 H 2.129950 3.101530 1.081129 1.805122 0.000000 6 C 1.470827 2.165051 2.478521 3.473658 2.773117 7 H 2.164832 2.483364 3.305723 4.217252 3.680549 8 C 2.478532 3.306108 3.083495 4.134253 2.976553 9 H 2.773102 3.680950 2.976539 3.948976 2.667379 10 H 3.473659 4.217761 4.134093 5.196788 3.948688 6 7 8 9 10 6 C 0.000000 7 H 1.093769 0.000000 8 C 1.333425 2.120893 0.000000 9 H 2.129927 3.101671 1.081152 0.000000 10 H 2.127069 2.497361 1.080118 1.805168 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 0.719490 0.543256 0.152295 2 1 0 1.085546 1.470144 0.603043 3 6 0 1.538309 -0.477926 -0.102235 4 1 0 2.595784 -0.458130 0.116916 5 1 0 1.212952 -1.404527 -0.554333 6 6 0 -0.719487 0.543316 -0.152132 7 1 0 -1.084976 1.470110 -0.603576 8 6 0 -1.538396 -0.477805 0.102275 9 1 0 -1.213091 -1.404451 0.554373 10 1 0 -2.595708 -0.458195 -0.117639 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5121657 5.5948355 4.6172656 ********************************************************************** 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 -- -1.03430 -0.94199 -0.80282 -0.68312 -0.61422 Alpha occ. eigenvalues -- -0.54482 -0.53672 -0.47186 -0.43498 -0.41332 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15997 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23333 0.23590 Alpha virt. eigenvalues -- 0.24263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112729 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858775 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.331133 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851161 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846225 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112721 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 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 0.858768 0.000000 0.000000 0.000000 8 C 0.000000 4.331114 0.000000 0.000000 9 H 0.000000 0.000000 0.846216 0.000000 10 H 0.000000 0.000000 0.000000 0.851159 Mulliken charges: 1 1 C -0.112729 2 H 0.141225 3 C -0.331133 4 H 0.148839 5 H 0.153775 6 C -0.112721 7 H 0.141232 8 C -0.331114 9 H 0.153784 10 H 0.148841 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028496 3 C -0.028519 6 C 0.028511 8 C -0.028488 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.1424 Z= -0.0012 Tot= 0.1424 N-N= 7.061054520019D+01 E-N=-1.143416144177D+02 KE=-1.311227743506D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RPM6|ZDO|C4H6|TW2115|14-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-4.1102515005,0.3736674281,0.0479606754|H,-5.11773233 72,0.4127426349,0.4719275644|C,-3.4623972039,1.4825256208,-0.310898208 1|H,-3.880861573,2.4728906592,-0.2072773666|H,-2.4703362473,1.48070073 33,-0.740609852|C,-3.5657009804,-0.9847386613,-0.0987649119|H,-4.27755 91921,-1.7159748512,-0.4923169835|C,-2.3194433959,-1.3306080018,0.2256 413317|H,-1.5927434474,-0.6363824222,0.6241982225|H,-1.9375655021,-2.3 356270599,0.1219080082||Version=EM64W-G09RevD.01|State=1-A|HF=0.046452 3|RMSD=2.569e-009|RMSF=1.803e-005|Dipole=-0.0520163,-0.0208556,0.00046 78|PG=C01 [X(C4H6)]||@ EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 2 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 09:59:12 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\Diene fragment\diene frag broken sym.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.1102515005,0.3736674281,0.0479606754 H,0,-5.1177323372,0.4127426349,0.4719275644 C,0,-3.4623972039,1.4825256208,-0.3108982081 H,0,-3.880861573,2.4728906592,-0.2072773666 H,0,-2.4703362473,1.4807007333,-0.740609852 C,0,-3.5657009804,-0.9847386613,-0.0987649119 H,0,-4.2775591921,-1.7159748512,-0.4923169835 C,0,-2.3194433959,-1.3306080018,0.2256413317 H,0,-1.5927434474,-0.6363824222,0.6241982225 H,0,-1.9375655021,-2.3356270599,0.1219080082 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3334 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4708 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0801 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0811 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0938 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3334 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0812 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4759 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 114.3743 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.1451 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.2589 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 123.4623 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.2773 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 114.3545 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 124.1472 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4942 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.4593 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.259 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2806 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0931 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.4488 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 179.2605 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -0.2814 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 43.0566 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -136.2142 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -136.1638 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 44.5653 calculate D2E/DX2 analytically ! ! D9 D(1,6,8,9) -0.2755 calculate D2E/DX2 analytically ! ! D10 D(1,6,8,10) 179.3129 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -179.4965 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.092 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 -4.110252 0.373667 0.047961 2 1 0 -5.117732 0.412743 0.471928 3 6 0 -3.462397 1.482526 -0.310898 4 1 0 -3.880862 2.472891 -0.207277 5 1 0 -2.470336 1.480701 -0.740610 6 6 0 -3.565701 -0.984739 -0.098765 7 1 0 -4.277559 -1.715975 -0.492317 8 6 0 -2.319443 -1.330608 0.225641 9 1 0 -1.592743 -0.636382 0.624198 10 1 0 -1.937566 -2.335627 0.121908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093752 0.000000 3 C 1.333440 2.120704 0.000000 4 H 2.127088 2.497074 1.080126 0.000000 5 H 2.129950 3.101530 1.081129 1.805122 0.000000 6 C 1.470827 2.165051 2.478521 3.473658 2.773117 7 H 2.164832 2.483364 3.305723 4.217252 3.680549 8 C 2.478532 3.306108 3.083495 4.134253 2.976553 9 H 2.773102 3.680950 2.976539 3.948976 2.667379 10 H 3.473659 4.217761 4.134093 5.196788 3.948688 6 7 8 9 10 6 C 0.000000 7 H 1.093769 0.000000 8 C 1.333425 2.120893 0.000000 9 H 2.129927 3.101671 1.081152 0.000000 10 H 2.127069 2.497361 1.080118 1.805168 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 0.719490 0.543256 0.152295 2 1 0 1.085546 1.470144 0.603043 3 6 0 1.538309 -0.477926 -0.102235 4 1 0 2.595784 -0.458130 0.116916 5 1 0 1.212952 -1.404527 -0.554333 6 6 0 -0.719487 0.543316 -0.152132 7 1 0 -1.084976 1.470110 -0.603576 8 6 0 -1.538396 -0.477805 0.102275 9 1 0 -1.213091 -1.404451 0.554373 10 1 0 -2.595708 -0.458195 -0.117639 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5121657 5.5948355 4.6172656 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 70.6105452002 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\Diene fragment\diene frag broken sym.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=887893. 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) = 0.464522878943E-01 A.U. after 2 cycles NFock= 1 Conv=0.31D-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=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.73D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 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 -- -1.03430 -0.94199 -0.80282 -0.68312 -0.61422 Alpha occ. eigenvalues -- -0.54482 -0.53672 -0.47186 -0.43498 -0.41332 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15997 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23333 0.23590 Alpha virt. eigenvalues -- 0.24263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112729 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858775 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.331133 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851161 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846225 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112721 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 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 0.858768 0.000000 0.000000 0.000000 8 C 0.000000 4.331114 0.000000 0.000000 9 H 0.000000 0.000000 0.846216 0.000000 10 H 0.000000 0.000000 0.000000 0.851159 Mulliken charges: 1 1 C -0.112729 2 H 0.141225 3 C -0.331133 4 H 0.148839 5 H 0.153775 6 C -0.112721 7 H 0.141232 8 C -0.331114 9 H 0.153784 10 H 0.148841 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028496 3 C -0.028519 6 C 0.028511 8 C -0.028488 APT charges: 1 1 C -0.085391 2 H 0.149132 3 C -0.427447 4 H 0.195535 5 H 0.168138 6 C -0.085353 7 H 0.149126 8 C -0.427447 9 H 0.168155 10 H 0.195534 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063741 3 C -0.063774 6 C 0.063774 8 C -0.063758 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.1424 Z= -0.0012 Tot= 0.1424 N-N= 7.061054520019D+01 E-N=-1.143416144183D+02 KE=-1.311227743507D+01 Exact polarizability: 50.197 0.001 36.607 -3.201 -0.001 11.226 Approx polarizability: 30.365 0.001 29.173 -1.594 0.000 7.187 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 --- -0.5229 -0.2602 -0.0728 1.7377 2.6604 6.0180 Low frequencies --- 78.0983 282.0044 431.3542 Diagonal vibrational polarizability: 1.8278795 2.9889936 5.6196161 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 -- 78.0978 282.0044 431.3541 Red. masses -- 1.6801 2.2353 1.3833 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1988 0.7315 7.4224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.11 0.02 -0.08 -0.08 -0.05 -0.07 -0.07 2 1 -0.15 -0.17 0.44 -0.03 0.04 -0.24 -0.12 -0.16 0.20 3 6 0.07 0.06 -0.08 0.20 0.05 0.02 0.04 -0.02 0.04 4 1 0.04 0.05 0.07 0.22 0.35 -0.07 -0.04 -0.02 0.49 5 1 0.17 0.18 -0.39 0.38 -0.11 0.22 0.27 0.07 -0.29 6 6 0.02 -0.06 -0.11 -0.02 -0.08 0.08 -0.05 0.07 -0.07 7 1 0.15 -0.17 -0.44 0.03 0.04 0.24 -0.12 0.16 0.20 8 6 -0.07 0.06 0.08 -0.20 0.05 -0.02 0.04 0.02 0.04 9 1 -0.17 0.18 0.39 -0.38 -0.11 -0.22 0.27 -0.06 -0.29 10 1 -0.04 0.05 -0.07 -0.22 0.35 0.07 -0.04 0.02 0.49 4 5 6 A A A Frequencies -- 601.7105 675.2331 915.3838 Red. masses -- 1.7109 1.3261 1.5078 Frc consts -- 0.3650 0.3562 0.7444 IR Inten -- 1.8415 0.5708 4.9997 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 -0.02 -0.03 -0.02 0.11 0.08 0.01 0.02 2 1 -0.02 0.12 0.07 -0.08 0.01 0.08 -0.02 0.06 -0.02 3 6 -0.05 0.03 0.02 -0.02 0.02 0.00 0.12 0.01 0.03 4 1 -0.11 -0.38 0.29 0.08 0.17 -0.52 0.14 -0.52 -0.16 5 1 -0.27 0.24 -0.28 -0.15 -0.12 0.36 -0.36 0.16 -0.02 6 6 0.09 -0.14 -0.02 0.03 -0.02 -0.11 -0.08 0.01 -0.02 7 1 -0.02 -0.12 0.07 0.08 0.01 -0.08 0.02 0.06 0.03 8 6 -0.05 -0.03 0.02 0.02 0.02 0.00 -0.12 0.01 -0.03 9 1 -0.27 -0.24 -0.28 0.15 -0.12 -0.36 0.36 0.16 0.02 10 1 -0.11 0.38 0.29 -0.08 0.17 0.52 -0.14 -0.52 0.16 7 8 9 A A A Frequencies -- 935.3412 972.9856 1038.6914 Red. masses -- 1.1660 1.3855 1.5462 Frc consts -- 0.6010 0.7728 0.9829 IR Inten -- 28.9704 4.7942 38.7362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.07 0.05 0.05 -0.11 0.07 0.08 0.00 2 1 0.20 0.19 -0.54 -0.05 -0.26 0.60 0.19 -0.08 0.20 3 6 -0.01 0.00 -0.03 0.01 -0.02 0.02 -0.10 -0.03 -0.04 4 1 -0.06 0.03 0.23 0.03 0.02 -0.08 -0.12 0.42 0.20 5 1 0.15 0.05 -0.22 0.00 -0.10 0.20 0.34 -0.20 0.09 6 6 -0.01 0.02 0.07 -0.05 0.05 0.11 0.07 -0.08 0.00 7 1 0.20 -0.19 -0.54 0.05 -0.26 -0.60 0.19 0.08 0.20 8 6 -0.01 0.00 -0.03 -0.01 -0.02 -0.02 -0.10 0.03 -0.04 9 1 0.15 -0.05 -0.22 0.00 -0.10 -0.20 0.34 0.20 0.09 10 1 -0.06 -0.03 0.23 -0.03 0.02 0.08 -0.12 -0.42 0.20 10 11 12 A A A Frequencies -- 1045.1745 1046.8716 1136.8503 Red. masses -- 1.3422 1.3380 1.6114 Frc consts -- 0.8638 0.8639 1.2271 IR Inten -- 18.0774 134.8584 0.0675 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 -0.01 -0.02 0.03 0.11 0.06 0.09 2 1 0.02 0.00 -0.02 -0.02 -0.02 0.04 0.61 -0.11 0.00 3 6 -0.02 -0.04 0.11 0.03 0.05 -0.10 0.02 -0.05 -0.02 4 1 0.09 0.18 -0.43 -0.07 -0.21 0.41 0.04 0.04 -0.01 5 1 0.09 0.20 -0.46 -0.13 -0.17 0.46 0.27 -0.12 0.00 6 6 0.00 0.01 0.03 -0.01 0.02 0.03 -0.11 0.06 -0.09 7 1 -0.02 0.00 0.02 -0.02 0.02 0.04 -0.61 -0.11 0.00 8 6 0.02 -0.04 -0.11 0.03 -0.05 -0.10 -0.02 -0.05 0.02 9 1 -0.09 0.19 0.46 -0.13 0.18 0.46 -0.27 -0.12 0.00 10 1 -0.09 0.18 0.43 -0.08 0.21 0.42 -0.04 0.04 0.01 13 14 15 A A A Frequencies -- 1259.3356 1285.9271 1328.6456 Red. masses -- 1.1427 1.3864 1.0874 Frc consts -- 1.0677 1.3507 1.1309 IR Inten -- 0.3136 0.2143 10.9180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 -0.03 0.03 0.00 2 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 0.14 -0.04 0.02 3 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 -0.02 0.03 0.01 4 1 0.00 0.05 0.02 0.01 -0.08 -0.03 0.03 -0.46 -0.18 5 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 0.46 -0.15 0.04 6 6 -0.04 0.01 -0.03 -0.09 0.05 -0.03 -0.03 -0.03 0.00 7 1 0.60 0.28 0.03 0.50 0.29 0.01 0.14 0.04 0.02 8 6 0.01 -0.05 0.03 0.02 -0.06 0.02 -0.02 -0.03 0.01 9 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 0.46 0.15 0.04 10 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 0.03 0.46 -0.18 16 17 18 A A A Frequencies -- 1350.5021 1778.3964 1789.3931 Red. masses -- 1.2721 8.4035 9.0921 Frc consts -- 1.3670 15.6592 17.1525 IR Inten -- 24.4858 2.3340 0.9400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.02 0.27 -0.33 -0.07 -0.37 0.28 0.05 2 1 0.09 -0.06 0.00 -0.23 -0.06 -0.10 -0.01 0.20 0.09 3 6 -0.03 0.06 0.02 -0.24 0.30 0.07 0.24 -0.28 -0.07 4 1 0.02 -0.49 -0.20 -0.20 -0.03 -0.08 0.19 -0.01 0.02 5 1 0.42 -0.12 0.04 0.11 0.16 0.10 -0.11 -0.18 -0.08 6 6 0.08 0.00 0.02 0.27 0.33 -0.07 0.38 0.29 -0.05 7 1 -0.09 -0.06 0.00 -0.23 0.06 -0.10 0.01 0.20 -0.09 8 6 0.03 0.06 -0.02 -0.24 -0.30 0.07 -0.24 -0.29 0.07 9 1 -0.42 -0.12 -0.04 0.11 -0.16 0.10 0.11 -0.18 0.08 10 1 -0.02 -0.49 0.20 -0.20 0.03 -0.08 -0.19 -0.01 -0.02 19 20 21 A A A Frequencies -- 2721.5620 2723.5993 2746.5555 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7145 4.7346 4.8128 IR Inten -- 34.4057 0.0531 73.6145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.00 0.02 0.01 -0.02 -0.04 -0.02 2 1 0.13 0.33 0.16 -0.12 -0.29 -0.14 0.19 0.50 0.24 3 6 0.04 0.03 0.02 -0.04 -0.03 -0.02 -0.03 -0.02 -0.01 4 1 -0.38 0.02 -0.07 0.42 -0.02 0.08 0.29 -0.01 0.05 5 1 -0.11 -0.38 -0.18 0.11 0.39 0.18 0.05 0.21 0.10 6 6 -0.01 0.02 -0.01 0.00 0.02 -0.01 -0.02 0.04 -0.02 7 1 0.13 -0.33 0.16 0.12 -0.29 0.14 0.19 -0.50 0.24 8 6 0.04 -0.03 0.02 0.04 -0.03 0.02 -0.03 0.02 -0.01 9 1 -0.11 0.39 -0.18 -0.11 0.39 -0.18 0.05 -0.21 0.10 10 1 -0.39 -0.02 -0.07 -0.42 -0.02 -0.08 0.29 0.01 0.05 22 23 24 A A A Frequencies -- 2752.6256 2784.5453 2790.5807 Red. masses -- 1.0853 1.0550 1.0544 Frc consts -- 4.8452 4.8195 4.8379 IR Inten -- 128.3393 140.8743 74.7616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.20 0.53 0.26 0.01 0.04 0.02 0.00 -0.02 -0.01 3 6 -0.03 -0.02 -0.01 0.03 -0.04 -0.01 -0.03 0.04 0.01 4 1 0.24 -0.01 0.05 -0.49 -0.01 -0.10 0.49 0.01 0.10 5 1 0.05 0.20 0.09 0.15 0.42 0.21 -0.15 -0.43 -0.21 6 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.20 0.52 -0.25 0.01 -0.04 0.02 0.00 -0.02 0.01 8 6 0.03 -0.02 0.01 0.03 0.04 -0.01 0.03 0.03 -0.01 9 1 -0.05 0.20 -0.09 0.15 -0.43 0.21 0.15 -0.43 0.21 10 1 -0.24 -0.01 -0.04 -0.49 0.01 -0.10 -0.49 0.01 -0.10 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 -- 83.89398 322.57270 390.86796 X 0.99998 0.00002 0.00662 Y -0.00002 1.00000 -0.00002 Z -0.00662 0.00002 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03242 0.26851 0.22159 Rotational constants (GHZ): 21.51217 5.59484 4.61727 Zero-point vibrational energy 206184.6 (Joules/Mol) 49.27929 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.37 405.74 620.62 865.73 971.51 (Kelvin) 1317.03 1345.75 1399.91 1494.44 1503.77 1506.21 1635.67 1811.90 1850.16 1911.62 1943.07 2558.71 2574.53 3915.72 3918.65 3951.68 3960.41 4006.33 4015.02 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051315 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130844 Sum of electronic and thermal Free Energies= 0.097768 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 69.616 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.858 Vibration 1 0.599 1.964 3.938 Vibration 2 0.681 1.707 1.521 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249226D-23 -23.603406 -54.348851 Total V=0 0.330007D+13 12.518523 28.824964 Vib (Bot) 0.433452D-35 -35.363059 -81.426452 Vib (Bot) 1 0.263776D+01 0.421236 0.969931 Vib (Bot) 2 0.681046D+00 -0.166824 -0.384125 Vib (Bot) 3 0.403507D+00 -0.394149 -0.907561 Vib (Bot) 4 0.247722D+00 -0.606035 -1.395448 Vib (V=0) 0.573945D+01 0.758870 1.747363 Vib (V=0) 1 0.318473D+01 0.503073 1.158369 Vib (V=0) 2 0.134488D+01 0.128684 0.296305 Vib (V=0) 3 0.114251D+01 0.057860 0.133227 Vib (V=0) 4 0.105800D+01 0.024486 0.056382 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368163D+05 4.566041 10.513697 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021165 -0.000000028 0.000008037 2 1 -0.000003232 -0.000000184 0.000004452 3 6 -0.000016181 -0.000008381 -0.000004543 4 1 0.000002428 -0.000004666 0.000005688 5 1 0.000004629 0.000000359 0.000002029 6 6 -0.000010506 0.000051034 -0.000042867 7 1 0.000017867 -0.000026457 0.000028862 8 6 -0.000001248 0.000002666 -0.000037944 9 1 -0.000009165 -0.000011699 0.000017999 10 1 -0.000005757 -0.000002643 0.000018287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051034 RMS 0.000018031 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036804 RMS 0.000013091 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 --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04660 0.04743 0.08558 0.08610 0.10478 Eigenvalues --- 0.10540 0.10952 0.11244 0.13356 0.14017 Eigenvalues --- 0.26893 0.26926 0.27510 0.27646 0.28096 Eigenvalues --- 0.28164 0.42681 0.77715 0.78879 Angle between quadratic step and forces= 35.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025448 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06689 0.00000 0.00000 0.00003 0.00003 2.06692 R2 2.51984 -0.00002 0.00000 -0.00002 -0.00002 2.51982 R3 2.77946 -0.00001 0.00000 -0.00008 -0.00008 2.77938 R4 2.04114 0.00000 0.00000 -0.00002 -0.00002 2.04113 R5 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 R6 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R7 2.51981 -0.00001 0.00000 0.00001 0.00001 2.51982 R8 2.04308 -0.00001 0.00000 -0.00003 -0.00003 2.04305 R9 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 A1 2.12015 0.00000 0.00000 -0.00002 -0.00002 2.12013 A2 1.99621 0.00000 0.00000 -0.00003 -0.00003 1.99617 A3 2.16674 0.00001 0.00000 0.00006 0.00006 2.16680 A4 2.15127 0.00000 0.00000 -0.00001 -0.00001 2.15126 A5 2.15482 0.00000 0.00000 0.00000 0.00000 2.15483 A6 1.97706 0.00000 0.00000 0.00001 0.00001 1.97708 A7 1.99586 0.00003 0.00000 0.00031 0.00031 1.99617 A8 2.16678 0.00000 0.00000 0.00002 0.00002 2.16680 A9 2.12047 -0.00004 0.00000 -0.00034 -0.00034 2.12013 A10 2.15477 0.00000 0.00000 0.00005 0.00005 2.15483 A11 2.15128 0.00000 0.00000 -0.00002 -0.00002 2.15126 A12 1.97712 0.00000 0.00000 -0.00004 -0.00004 1.97708 D1 0.00162 0.00000 0.00000 0.00011 0.00011 0.00174 D2 -3.13197 0.00000 0.00000 -0.00006 -0.00006 -3.13203 D3 3.12869 0.00001 0.00000 0.00024 0.00024 3.12893 D4 -0.00491 0.00000 0.00000 0.00007 0.00007 -0.00484 D5 0.75148 -0.00001 0.00000 -0.00047 -0.00047 0.75101 D6 -2.37739 0.00001 0.00000 0.00029 0.00029 -2.37710 D7 -2.37651 -0.00001 0.00000 -0.00059 -0.00059 -2.37710 D8 0.77781 0.00001 0.00000 0.00017 0.00017 0.77798 D9 -0.00481 0.00001 0.00000 -0.00003 -0.00003 -0.00484 D10 3.12960 -0.00003 0.00000 -0.00067 -0.00067 3.12893 D11 -3.13280 0.00003 0.00000 0.00077 0.00077 -3.13203 D12 0.00161 0.00000 0.00000 0.00013 0.00013 0.00174 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000539 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-4.372978D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3334 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4708 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0801 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0811 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0812 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.4759 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.3743 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.1451 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.2589 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.4623 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.2773 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.3545 -DE/DX = 0.0 ! ! A8 A(1,6,8) 124.1472 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4942 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4593 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.259 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2806 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0931 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.4488 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 179.2605 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -0.2814 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 43.0566 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -136.2142 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -136.1638 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 44.5653 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) -0.2755 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 179.3129 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.4965 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.092 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RPM6|ZDO|C4H6|TW2115|14-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-4.1102515005,0.3736674281,0.0479606754|H,-5.117 7323372,0.4127426349,0.4719275644|C,-3.4623972039,1.4825256208,-0.3108 982081|H,-3.880861573,2.4728906592,-0.2072773666|H,-2.4703362473,1.480 7007333,-0.740609852|C,-3.5657009804,-0.9847386613,-0.0987649119|H,-4. 2775591921,-1.7159748512,-0.4923169835|C,-2.3194433959,-1.3306080018,0 .2256413317|H,-1.5927434474,-0.6363824222,0.6241982225|H,-1.9375655021 ,-2.3356270599,0.1219080082||Version=EM64W-G09RevD.01|State=1-A|HF=0.0 464523|RMSD=3.088e-010|RMSF=1.803e-005|ZeroPoint=0.0785316|Thermal=0.0 834479|Dipole=-0.0520163,-0.0208556,0.0004678|DipoleDeriv=-0.1588226,- 0.0928385,0.0205507,-0.0747633,0.0307989,-0.0084174,-0.0103006,-0.0156 751,-0.1281497,0.2210614,0.037823,-0.0263964,-0.0033749,0.0569568,0.00 21747,-0.0493051,-0.0126881,0.1693789,-0.3679004,-0.00017,0.0017623,0. 0678916,-0.5005531,0.0061438,-0.0026865,0.0271342,-0.4138868,0.1436847 ,-0.0872455,0.0339529,-0.0206407,0.2764117,-0.0166694,0.0204037,0.0247 839,0.1665079,0.1922202,0.1061723,-0.039292,0.0018049,0.1050391,0.0137 372,-0.0072099,-0.0423599,0.2071554,-0.1512455,-0.0827587,-0.0072736,- 0.1009369,0.0233124,-0.0191056,0.0203572,-0.003696,-0.1281248,0.161377 8,0.0617275,0.017019,0.1029941,0.1190577,0.0172904,0.0433045,0.0237786 ,0.1669433,-0.3985009,0.0995022,-0.0072457,0.0308169,-0.4703666,0.0029 737,-0.0178504,0.0190835,-0.4134725,0.205904,-0.0112494,0.0189943,0.09 51966,0.0931696,0.035579,0.0334914,-0.0238234,0.2053905,0.1521995,-0.0 309614,-0.0120718,-0.0989871,0.2661492,-0.0337049,-0.0302084,0.0034734 ,0.1682522|Polar=38.4254651,-4.4049313,47.2252463,2.3590345,-6.9436657 ,12.3793917|HyperPolar=-2.7528571,-1.752357,0.1591443,0.8414077,-2.727 1271,2.8575953,2.7389954,-1.3153124,-0.6767112,0.070927|PG=C01 [X(C4H6 )]|NImag=0||0.51604360,0.13965558,0.81170109,-0.15626570,-0.10422987,0 .21743460,-0.18987864,0.00421548,0.06203206,0.23269312,0.00724889,-0.0 3347234,-0.00515024,-0.00618066,0.05450975,0.06085456,-0.00529715,-0.0 6877449,-0.08851074,0.00144340,0.06042203,-0.20045263,-0.21541590,0.07 712885,-0.02512518,-0.02722180,0.01608216,0.47813333,-0.22568425,-0.43 768601,0.12644797,-0.01350305,-0.00491757,0.00716025,0.17075216,0.7322 4114,0.07772141,0.12374770,-0.09966255,0.01441470,0.01237435,-0.000641 94,-0.16305224,-0.12014449,0.20838720,0.00667909,-0.01217715,0.0004318 5,-0.00003918,-0.00088911,-0.00150890,-0.06615700,0.07062691,0.0050533 5,0.07068027,0.00288824,-0.04343162,0.00273266,-0.00080054,-0.00008495 ,0.00009592,0.06765330,-0.19332966,-0.01746175,-0.07607883,0.24175525, -0.00162729,0.00841314,0.00547131,-0.00146701,0.00021643,-0.00301944,0 .00548363,-0.01854707,-0.04248351,-0.01490717,0.01589882,0.02749319,-0 .02318659,-0.01403057,0.01407110,0.00048038,-0.00088778,0.00381387,-0. 19632007,0.00112004,0.06643121,-0.01220456,0.00730596,0.00838545,0.232 09887,-0.02791329,-0.00488388,0.01286918,-0.00092619,-0.00201361,0.001 26795,0.00321960,-0.03539360,-0.00223406,0.01935564,-0.00304549,-0.007 43846,0.00695216,0.04624640,0.01574354,0.00614339,-0.00036103,0.003706 15,0.00112548,0.00751997,0.06655728,-0.00087356,-0.07176018,0.00743469 ,-0.00225917,0.00541245,-0.09119597,-0.00484469,0.06263715,-0.08900996 ,0.06233556,0.00730657,-0.01901967,0.02661877,0.00829506,0.01256585,-0 .00316532,0.00001227,0.00069507,-0.00088409,0.00406467,-0.00047820,-0. 00097606,-0.00208801,0.80874889,0.07721726,-0.23533645,-0.02445894,0.0 1639829,-0.01086770,-0.00382734,-0.00211704,-0.05711712,0.00360985,-0. 00064002,-0.00180551,0.00147127,-0.00078410,-0.00045995,0.00033809,-0. 14996959,0.53083520,0.01133885,-0.02256145,-0.06919779,0.00951345,-0.0 1020288,0.00413733,-0.00210650,0.00678395,0.00633411,0.00386451,0.0012 2633,0.00771900,-0.00170014,-0.00005011,-0.00368405,0.16838012,0.03396 437,0.20562310,0.00629371,-0.00006427,0.00014930,0.00045620,0.00065262 ,0.00015491,-0.00045791,0.00162180,-0.00033880,0.00004785,0.00003495,- 0.00031299,-0.00006074,-0.00011841,0.00012193,-0.11146559,-0.07869012, -0.03888663,0.14468304,-0.01048347,-0.03655794,-0.01313791,0.00026746, -0.00051463,-0.00025022,0.00127716,-0.00151721,-0.00039353,0.00025294, -0.00025012,0.00096436,-0.00008042,0.00000130,-0.00041627,-0.08174378, -0.11538488,-0.04363707,0.09185828,0.14772746,-0.00326743,-0.00802161, 0.00450033,0.00005195,-0.00029792,0.00024672,-0.00010252,-0.00097174,0 .00005149,-0.00008776,-0.00016728,-0.00015860,0.00001182,0.00011884,0. 00024932,-0.03790521,-0.04301623,-0.06526860,0.05908691,0.05851422,0.0 5520608,-0.02372036,0.03442598,-0.00267846,0.00051961,0.00065295,0.000 72526,-0.00189744,-0.00157604,-0.00032477,0.00032765,-0.00033156,0.000 23080,-0.00062649,0.00015873,0.00007003,-0.54339902,0.12134082,-0.1309 1895,-0.03681369,-0.00266153,-0.01539067,0.78294503,0.03559958,-0.0208 9294,0.00558521,0.00028772,-0.00246522,-0.00060634,0.00215454,-0.00246 030,0.00071053,-0.00051407,0.00024511,-0.00111135,0.00021566,-0.000054 69,0.00046658,0.13169506,-0.10245097,0.03363545,-0.01655817,0.00563879 ,-0.00554954,-0.13042553,0.44015388,-0.00201219,0.00186078,0.00639558, 0.00049900,-0.00003936,0.00002154,-0.00022061,0.00082035,0.00019868,-0 .00013085,-0.00009938,-0.00026463,0.00021503,-0.00011135,-0.00016014,- 0.12959415,0.03159727,-0.09199778,-0.01763783,-0.00106065,0.00050376,0 .18443963,0.02768802,0.19569448,-0.00127230,-0.00000352,0.00118410,-0. 00012629,-0.00005924,-0.00007850,-0.00017873,-0.00031323,-0.00007322,- 0.00015164,0.00013973,-0.00010395,0.00032648,0.00023921,-0.00017136,-0 .03639291,-0.01569565,-0.01774762,-0.00183604,0.00116619,-0.00334756,- 0.11966515,-0.08140725,-0.04380624,0.15392308,0.00017047,0.00044472,0. 00108835,-0.00000327,0.00006729,0.00007959,-0.00027614,-0.00051593,-0. 00021662,-0.00014581,0.00011872,0.00004917,0.00046499,-0.00039005,0.00 027349,-0.00159040,0.00719202,-0.00051953,0.00120754,0.00004934,-0.001 67620,-0.08354545,-0.11603330,-0.04450826,0.09521869,0.13004542,0.0011 9452,0.00164035,-0.00379556,0.00021228,-0.00038044,0.00024952,-0.00037 018,0.00030238,-0.00014733,0.00011072,0.00015479,0.00024935,-0.0000852 1,0.00031201,-0.00010513,-0.01446084,-0.00608506,0.00076664,-0.0031763 6,-0.00170562,0.00777386,-0.04481011,-0.04368180,-0.06776894,0.0650341 6,0.05593056,0.05700929,-0.00149607,0.00105927,-0.00335924,0.00003972, 0.00006537,0.00017212,-0.00011068,0.00012055,0.00015673,0.00012260,0.0 0007278,0.00025375,-0.00002887,0.00000881,-0.00017841,-0.02224441,0.03 293978,-0.00173745,-0.00084658,0.00014720,0.00095051,-0.05767073,0.058 95244,0.00824774,0.00537372,-0.01150064,-0.00364868,0.07686157,0.00130 082,0.00011534,-0.00174635,0.00024498,-0.00024084,-0.00006591,-0.00002 603,0.00069617,0.00000803,0.00020978,-0.00017159,0.00008402,-0.0002759 7,-0.00000643,0.00004638,0.01768011,-0.01460490,0.00136068,0.00005561, 0.00080789,0.00106771,0.06196128,-0.20168033,-0.01614787,0.00071528,-0 .02097821,-0.00648729,-0.08186571,0.23606293,-0.00368001,-0.00169547,0 .00798939,-0.00045195,0.00091097,-0.00016120,0.00059997,-0.00097747,-0 .00027610,-0.00026046,-0.00012116,-0.00041894,0.00005278,0.00011072,0. 00025169,-0.00401054,0.00640640,0.00556786,0.00083978,0.00112259,-0.00 310433,0.00865696,-0.01713624,-0.04262264,-0.00088978,-0.01050047,0.00 576835,-0.00085691,0.02188045,0.02700610||-0.00002116,0.00000003,-0.00 000804,0.00000323,0.00000018,-0.00000445,0.00001618,0.00000838,0.00000 454,-0.00000243,0.00000467,-0.00000569,-0.00000463,-0.00000036,-0.0000 0203,0.00001051,-0.00005103,0.00004287,-0.00001787,0.00002646,-0.00002 886,0.00000125,-0.00000267,0.00003794,0.00000916,0.00001170,-0.0000180 0,0.00000576,0.00000264,-0.00001829|||@ A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 09:59:40 2017.