Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4628. 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 09-Nov-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)631.chk Default route: MaxDisk=10GB ------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=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=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- i)631 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -9.6722 -1.0177 -0.25328 H -9.31553 -0.5133 -1.12693 H -10.7422 -1.01769 -0.25328 C -9.15886 -0.29174 1.00413 H -9.51569 -0.79603 1.87778 C -7.61886 -0.29201 1.00427 H -7.54711 -1.26319 1.4476 C -6.82069 -0.26858 -0.31254 H -7.43124 -0.64528 -1.10641 H -6.52756 0.73635 -0.53411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.54 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4713 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,6,7) 93.8561 estimate D2E/DX2 ! ! A8 A(4,6,8) 121.2121 estimate D2E/DX2 ! ! A9 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A10 A(6,8,9) 109.4697 estimate D2E/DX2 ! ! A11 A(6,8,10) 109.4715 estimate D2E/DX2 ! ! A12 A(9,8,10) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9889 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0111 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 59.9889 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9889 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -84.5322 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 31.0289 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 35.4678 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 151.0289 estimate D2E/DX2 ! ! D9 D(4,6,8,9) -22.8009 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 97.1983 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 84.5141 estimate D2E/DX2 ! ! D12 D(7,6,8,10) -155.4867 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -9.672200 -1.017699 -0.253275 2 1 0 -9.315527 -0.513301 -1.126927 3 1 0 -10.742200 -1.017686 -0.253275 4 6 0 -9.158858 -0.291743 1.004129 5 1 0 -9.515690 -0.796029 1.877781 6 6 0 -7.618858 -0.292006 1.004270 7 1 0 -7.547105 -1.263195 1.447602 8 6 0 -6.820693 -0.268577 -0.312539 9 1 0 -7.431244 -0.645277 -1.106405 10 1 0 -6.527561 0.736352 -0.534106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024611 2.468777 1.070000 0.000000 6 C 2.514809 2.733068 3.444314 1.540000 2.148263 7 H 2.732999 3.212142 3.627932 1.933425 2.068484 8 C 2.948862 2.635776 3.992855 2.683499 3.512650 9 H 2.426605 1.889011 3.439324 2.750271 3.643214 10 H 3.611691 3.112206 4.573696 3.216655 4.134525 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.540000 2.148263 0.000000 9 H 2.148243 2.630247 1.070000 0.000000 10 H 2.148266 2.994131 1.070000 1.747303 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346164 -0.684962 0.177400 2 1 0 -0.817446 -1.480037 -0.305520 3 1 0 -2.387553 -0.754250 -0.058413 4 6 0 -0.797808 0.668125 -0.312561 5 1 0 -1.326657 1.463201 0.170215 6 6 0 0.700950 0.767963 0.027082 7 1 0 0.525891 1.117696 1.023044 8 6 0 1.594102 -0.485747 0.072818 9 1 0 0.986537 -1.350572 0.239682 10 1 0 2.112748 -0.588315 -0.857443 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4025527 6.0770491 4.6315190 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 101.4482050715 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 5.46D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383602. 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 11 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.716116110 A.U. after 21 cycles NFock= 21 Conv=0.41D-08 -V/T= 2.0113 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.24699 -10.23858 -10.20266 -10.20103 -0.79820 Alpha occ. eigenvalues -- -0.70201 -0.64158 -0.53659 -0.45772 -0.43099 Alpha occ. eigenvalues -- -0.39750 -0.36820 -0.35828 -0.26969 -0.18919 Alpha virt. eigenvalues -- -0.14379 -0.06412 0.10962 0.12365 0.16597 Alpha virt. eigenvalues -- 0.17049 0.18871 0.20628 0.22396 0.25039 Alpha virt. eigenvalues -- 0.29695 0.51048 0.52816 0.55041 0.55731 Alpha virt. eigenvalues -- 0.56899 0.59224 0.60538 0.61827 0.64473 Alpha virt. eigenvalues -- 0.70157 0.71921 0.74240 0.87065 0.89950 Alpha virt. eigenvalues -- 0.90961 0.92479 0.95317 0.96935 1.01423 Alpha virt. eigenvalues -- 1.06974 1.13646 1.27594 1.40334 1.45717 Alpha virt. eigenvalues -- 1.63334 1.69654 1.75060 1.77545 1.87273 Alpha virt. eigenvalues -- 1.93365 1.97206 1.99706 2.08215 2.13577 Alpha virt. eigenvalues -- 2.19458 2.23129 2.31197 2.32981 2.37768 Alpha virt. eigenvalues -- 2.52064 2.62588 2.70534 4.01244 4.13385 Alpha virt. eigenvalues -- 4.25348 4.40318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.314205 0.332912 0.333919 0.533097 -0.062714 -0.074384 2 H 0.332912 0.589605 -0.036787 -0.042382 0.005890 -0.003983 3 H 0.333919 -0.036787 0.576575 -0.033279 -0.000962 0.006096 4 C 0.533097 -0.042382 -0.033279 5.081493 0.352639 0.378092 5 H -0.062714 0.005890 -0.000962 0.352639 0.581094 -0.044720 6 C -0.074384 -0.003983 0.006096 0.378092 -0.044720 5.181739 7 H -0.014450 0.001485 0.000087 -0.057854 -0.001590 0.350960 8 C -0.029473 0.010987 0.001882 -0.049622 0.005556 0.430074 9 H 0.013655 -0.003162 -0.000303 -0.001053 -0.000381 -0.040493 10 H -0.000700 0.001233 -0.000010 0.000847 -0.000024 -0.052801 7 8 9 10 1 C -0.014450 -0.029473 0.013655 -0.000700 2 H 0.001485 0.010987 -0.003162 0.001233 3 H 0.000087 0.001882 -0.000303 -0.000010 4 C -0.057854 -0.049622 -0.001053 0.000847 5 H -0.001590 0.005556 -0.000381 -0.000024 6 C 0.350960 0.430074 -0.040493 -0.052801 7 H 0.586319 -0.053056 -0.002080 0.004668 8 C -0.053056 5.302281 0.368644 0.371806 9 H -0.002080 0.368644 0.518959 -0.048764 10 H 0.004668 0.371806 -0.048764 0.568729 Mulliken charges: 1 1 C -0.346067 2 H 0.144203 3 H 0.152783 4 C -0.161978 5 H 0.165214 6 C -0.130580 7 H 0.185511 8 C -0.359080 9 H 0.194977 10 H 0.155016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049081 4 C 0.003236 6 C 0.054931 8 C -0.009087 Electronic spatial extent (au): = 302.3732 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6639 Y= 0.2440 Z= -0.2735 Tot= 0.7583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3259 YY= -24.3355 ZZ= -27.1132 XY= -0.4102 XZ= -0.9492 YZ= 1.7923 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0677 YY= 1.9227 ZZ= -0.8550 XY= -0.4102 XZ= -0.9492 YZ= 1.7923 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.8730 YYY= -1.0376 ZZZ= -0.0361 XYY= -1.8974 XXY= 0.8860 XXZ= -3.7450 XZZ= 1.3168 YZZ= 1.0111 YYZ= 0.1652 XYZ= -0.1670 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -271.4247 YYYY= -115.7866 ZZZZ= -41.6087 XXXY= 2.6780 XXXZ= -6.9374 YYYX= -2.9296 YYYZ= 4.4016 ZZZX= -1.7129 ZZZY= 3.2670 XXYY= -65.0708 XXZZ= -54.3931 YYZZ= -27.3290 XXYZ= 4.1494 YYXZ= -0.6605 ZZXY= -0.2827 N-N= 1.014482050715D+02 E-N=-5.624317958447D+02 KE= 1.539784288336D+02 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 0.008851985 0.094687738 0.072792720 2 1 0.013692643 -0.006592382 -0.020452008 3 1 -0.019349100 -0.019230897 0.004424650 4 6 0.033546793 -0.058368168 -0.070145270 5 1 -0.014770186 0.011270810 0.022433893 6 6 -0.011538770 -0.028182012 -0.079139651 7 1 0.011057309 -0.017360597 0.014236941 8 6 -0.044745865 0.048790434 0.076118419 9 1 0.021944171 -0.042156513 -0.011143924 10 1 0.001311022 0.017141589 -0.009125769 ------------------------------------------------------------------- Cartesian Forces: Max 0.094687738 RMS 0.039501999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079875476 RMS 0.030401735 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 0.00237 0.00237 0.03270 0.03513 Eigenvalues --- 0.05087 0.05087 0.11701 0.12454 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.23482 0.24017 Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.18507344D-01 EMin= 2.36824020D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.655 Iteration 1 RMS(Cart)= 0.16441392 RMS(Int)= 0.02340885 Iteration 2 RMS(Cart)= 0.02558337 RMS(Int)= 0.00368519 Iteration 3 RMS(Cart)= 0.00104946 RMS(Int)= 0.00357651 Iteration 4 RMS(Cart)= 0.00000726 RMS(Int)= 0.00357650 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00357650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01816 0.00000 0.02422 0.02422 2.04623 R2 2.02201 0.01935 0.00000 0.02582 0.02582 2.04782 R3 2.91018 -0.07988 0.00000 -0.12958 -0.12958 2.78060 R4 2.02201 0.01793 0.00000 0.02393 0.02393 2.04593 R5 2.91018 -0.02197 0.00000 -0.03564 -0.03564 2.87454 R6 2.02201 0.02240 0.00000 0.02988 0.02988 2.05189 R7 2.91018 -0.05853 0.00000 -0.09495 -0.09495 2.81522 R8 2.02201 0.01059 0.00000 0.01413 0.01413 2.03613 R9 2.02201 0.01835 0.00000 0.02448 0.02448 2.04649 A1 1.91063 0.00491 0.00000 0.03486 0.03049 1.94113 A2 1.91063 0.02217 0.00000 0.06378 0.06116 1.97180 A3 1.91063 0.01415 0.00000 0.04493 0.04228 1.95291 A4 1.91063 0.00213 0.00000 0.03820 0.03342 1.94405 A5 1.91063 0.05382 0.00000 0.11139 0.10746 2.01810 A6 1.91063 -0.00704 0.00000 0.01272 0.00682 1.91745 A7 1.63810 0.01381 0.00000 0.07570 0.06969 1.70779 A8 2.11555 0.06688 0.00000 0.13296 0.12895 2.24450 A9 1.91063 -0.01395 0.00000 -0.00792 -0.01760 1.89303 A10 1.91061 0.03798 0.00000 0.10298 0.09923 2.00984 A11 1.91064 0.00773 0.00000 0.03184 0.02791 1.93855 A12 1.91063 0.00420 0.00000 0.03719 0.03104 1.94168 D1 3.14140 -0.00054 0.00000 -0.00899 -0.00910 3.13230 D2 -1.04739 0.02510 0.00000 0.09820 0.10153 -0.94586 D3 1.04700 -0.02880 0.00000 -0.11825 -0.12158 0.92542 D4 3.14140 -0.00316 0.00000 -0.01107 -0.01095 3.13045 D5 -1.47537 -0.02798 0.00000 -0.12824 -0.13268 -1.60805 D6 0.54156 -0.01097 0.00000 -0.03619 -0.03301 0.50854 D7 0.61903 0.00328 0.00000 -0.00545 -0.00863 0.61040 D8 2.63595 0.02029 0.00000 0.08660 0.09104 2.72699 D9 -0.39795 -0.06290 0.00000 -0.27668 -0.27831 -0.67626 D10 1.69643 -0.02976 0.00000 -0.14858 -0.14578 1.55065 D11 1.47505 -0.01798 0.00000 -0.11012 -0.11291 1.36214 D12 -2.71375 0.01515 0.00000 0.01799 0.01961 -2.69414 Item Value Threshold Converged? Maximum Force 0.079875 0.000450 NO RMS Force 0.030402 0.000300 NO Maximum Displacement 0.727143 0.001800 NO RMS Displacement 0.180664 0.001200 NO Predicted change in Energy=-6.715853D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.808703 -0.961542 -0.234243 2 1 0 -9.493417 -0.504298 -1.163769 3 1 0 -10.889054 -0.975759 -0.150799 4 6 0 -9.175028 -0.355992 0.947650 5 1 0 -9.514931 -0.825627 1.862016 6 6 0 -7.654847 -0.306381 0.926306 7 1 0 -7.468617 -1.248083 1.433759 8 6 0 -6.744293 -0.215825 -0.249301 9 1 0 -7.046457 -0.792085 -1.108123 10 1 0 -6.554591 0.816431 -0.516242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082819 0.000000 3 H 1.083662 1.787788 0.000000 4 C 1.471430 2.140434 2.128048 0.000000 5 H 2.121102 3.042875 2.441757 1.082661 0.000000 6 C 2.532825 2.790685 3.473948 1.521139 2.145945 7 H 2.887965 3.376416 3.779468 1.985943 2.132903 8 C 3.153876 2.911555 4.215003 2.713082 3.536376 9 H 2.902135 2.464453 3.964311 2.991187 3.862152 10 H 3.718865 3.286382 4.704579 3.222459 4.137158 6 7 8 9 10 6 C 0.000000 7 H 1.085814 0.000000 8 C 1.489753 2.103068 0.000000 9 H 2.178291 2.616739 1.077476 0.000000 10 H 2.133592 2.983314 1.082957 1.783137 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459555 -0.634151 0.151735 2 1 0 -0.994220 -1.517891 -0.266554 3 1 0 -2.523663 -0.617241 -0.052495 4 6 0 -0.800920 0.613796 -0.265319 5 1 0 -1.291744 1.480288 0.159464 6 6 0 0.695663 0.687300 -0.003210 7 1 0 0.651976 1.155622 0.975441 8 6 0 1.685698 -0.424636 0.049643 9 1 0 1.334237 -1.328916 0.518371 10 1 0 2.098095 -0.625716 -0.931321 --------------------------------------------------------------------- Rotational constants (GHZ): 17.4846348 5.4837152 4.4092907 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 101.1269740420 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 5.53D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.012009 -0.005024 0.003859 Ang= 1.56 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383602. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.785089967 A.U. after 17 cycles NFock= 17 Conv=0.41D-08 -V/T= 2.0118 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 0.014271594 0.087670869 0.055493762 2 1 0.009568664 -0.010817778 -0.011480295 3 1 -0.006576727 -0.018319812 0.003538815 4 6 0.016068953 -0.046497025 -0.049311788 5 1 -0.010328109 0.014434136 0.012845115 6 6 0.010434709 -0.040845194 -0.062121101 7 1 0.002815442 -0.011686812 0.005502159 8 6 -0.060597715 0.052598963 0.054688249 9 1 0.030552200 -0.034557436 0.002941184 10 1 -0.006209010 0.008020089 -0.012096100 ------------------------------------------------------------------- Cartesian Forces: Max 0.087670869 RMS 0.033989752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069691325 RMS 0.023697840 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= -6.90D-02 DEPred=-6.72D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.97D-01 DXNew= 5.0454D-01 1.4920D+00 Trust test= 1.03D+00 RLast= 4.97D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.582 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.22690824 RMS(Int)= 0.07994941 Iteration 2 RMS(Cart)= 0.09947715 RMS(Int)= 0.02285316 Iteration 3 RMS(Cart)= 0.01073375 RMS(Int)= 0.01977913 Iteration 4 RMS(Cart)= 0.00050523 RMS(Int)= 0.01977736 Iteration 5 RMS(Cart)= 0.00001163 RMS(Int)= 0.01977736 Iteration 6 RMS(Cart)= 0.00000047 RMS(Int)= 0.01977736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04623 0.00808 0.04845 0.00000 0.04845 2.09468 R2 2.04782 0.00706 0.05163 0.00000 0.05163 2.09946 R3 2.78060 -0.06969 -0.25916 0.00000 -0.25916 2.52144 R4 2.04593 0.00783 0.04785 0.00000 0.04785 2.09379 R5 2.87454 -0.02370 -0.07128 0.00000 -0.07128 2.80325 R6 2.05189 0.01319 0.05977 0.00000 0.05977 2.11166 R7 2.81522 -0.05652 -0.18991 0.00000 -0.18991 2.62532 R8 2.03613 0.00756 0.02826 0.00000 0.02826 2.06439 R9 2.04649 0.00954 0.04897 0.00000 0.04897 2.09546 A1 1.94113 0.00342 0.06099 0.00000 0.03690 1.97803 A2 1.97180 0.01628 0.12233 0.00000 0.10362 2.07542 A3 1.95291 0.01291 0.08456 0.00000 0.06551 2.01842 A4 1.94405 0.00594 0.06683 0.00000 0.04011 1.98416 A5 2.01810 0.01940 0.21493 0.00000 0.19038 2.20847 A6 1.91745 -0.00010 0.01363 0.00000 -0.01745 1.90000 A7 1.70779 0.01017 0.13937 0.00000 0.10461 1.81239 A8 2.24450 0.03339 0.25789 0.00000 0.22712 2.47162 A9 1.89303 -0.01113 -0.03521 0.00000 -0.08299 1.81004 A10 2.00984 0.02527 0.19847 0.00000 0.17147 2.18131 A11 1.93855 0.00660 0.05583 0.00000 0.02732 1.96587 A12 1.94168 0.00073 0.06209 0.00000 0.02857 1.97025 D1 3.13230 0.00224 -0.01820 0.00000 -0.01886 3.11344 D2 -0.94586 0.02364 0.20306 0.00000 0.21699 -0.72887 D3 0.92542 -0.02627 -0.24316 0.00000 -0.25710 0.66833 D4 3.13045 -0.00487 -0.02190 0.00000 -0.02125 3.10920 D5 -1.60805 -0.02360 -0.26536 0.00000 -0.28396 -1.89200 D6 0.50854 -0.00763 -0.06602 0.00000 -0.04866 0.45988 D7 0.61040 0.00033 -0.01726 0.00000 -0.03462 0.57577 D8 2.72699 0.01630 0.18208 0.00000 0.20067 2.92766 D9 -0.67626 -0.05490 -0.55661 0.00000 -0.55639 -1.23265 D10 1.55065 -0.02659 -0.29157 0.00000 -0.27506 1.27558 D11 1.36214 -0.02556 -0.22582 0.00000 -0.24232 1.11982 D12 -2.69414 0.00275 0.03923 0.00000 0.03901 -2.65513 Item Value Threshold Converged? Maximum Force 0.069691 0.000450 NO RMS Force 0.023698 0.000300 NO Maximum Displacement 1.302994 0.001800 NO RMS Displacement 0.313426 0.001200 NO Predicted change in Energy=-9.124537D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.012353 -0.858357 -0.185566 2 1 0 -9.819809 -0.494339 -1.214690 3 1 0 -11.092316 -0.898978 0.071958 4 6 0 -9.198169 -0.471825 0.798318 5 1 0 -9.486365 -0.863025 1.794076 6 6 0 -7.719704 -0.370123 0.732550 7 1 0 -7.364828 -1.222010 1.362655 8 6 0 -6.680818 -0.171801 -0.168241 9 1 0 -6.356942 -0.895342 -0.919900 10 1 0 -6.618634 0.876640 -0.523905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108458 0.000000 3 H 1.110986 1.854312 0.000000 4 C 1.334290 2.106928 2.073125 0.000000 5 H 2.048334 3.049556 2.355008 1.107984 0.000000 6 C 2.517449 2.866638 3.477151 1.483418 2.119170 7 H 3.088466 3.633062 3.957829 2.059707 2.194519 8 C 3.401585 3.324507 4.477476 2.713173 3.492789 9 H 3.728625 3.498449 4.838136 3.347269 4.142463 10 H 3.826489 3.550252 4.849918 3.196972 4.077175 6 7 8 9 10 6 C 0.000000 7 H 1.117443 0.000000 8 C 1.389259 1.978497 0.000000 9 H 2.205349 2.516467 1.092428 0.000000 10 H 2.084575 2.918946 1.108870 1.834452 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.610592 -0.522027 0.135421 2 1 0 -1.301397 -1.559386 -0.103248 3 1 0 -2.694586 -0.338223 -0.024149 4 6 0 -0.799459 0.484862 -0.194074 5 1 0 -1.205494 1.484371 0.058410 6 6 0 0.676167 0.515100 -0.045271 7 1 0 0.845370 1.229974 0.796754 8 6 0 1.782755 -0.323201 0.007192 9 1 0 2.021137 -0.994592 0.835327 10 1 0 2.041749 -0.750547 -0.982703 --------------------------------------------------------------------- Rotational constants (GHZ): 23.6298872 4.8171893 4.1967691 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.3220063926 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 4.51D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999047 0.041844 -0.011153 0.005537 Ang= 5.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383602. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.871428580 A.U. after 14 cycles NFock= 14 Conv=0.81D-08 -V/T= 2.0108 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 -0.030419734 0.050710308 -0.026625770 2 1 0.001802880 -0.014536576 0.006492241 3 1 0.013771027 -0.015515007 -0.003690674 4 6 0.029404838 -0.009499056 0.041273640 5 1 -0.003667036 0.017101492 -0.003453856 6 6 0.033162044 -0.062821403 -0.009206062 7 1 -0.014448677 -0.007467602 -0.006152635 8 6 -0.051248695 0.063734193 -0.011189456 9 1 0.027172496 -0.011290712 0.028876598 10 1 -0.005529143 -0.010415638 -0.016324026 ------------------------------------------------------------------- Cartesian Forces: Max 0.063734193 RMS 0.027224390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039608930 RMS 0.013848170 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 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00242 0.01051 0.01389 Eigenvalues --- 0.01967 0.02242 0.14369 0.15037 0.15432 Eigenvalues --- 0.16000 0.16000 0.16207 0.19493 0.22847 Eigenvalues --- 0.27600 0.28520 0.32568 0.36674 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37615 RFO step: Lambda=-6.37901515D-02 EMin= 2.32880694D-03 Quartic linear search produced a step of 0.43992. Iteration 1 RMS(Cart)= 0.09798411 RMS(Int)= 0.10285371 Iteration 2 RMS(Cart)= 0.07737219 RMS(Int)= 0.04359682 Iteration 3 RMS(Cart)= 0.04504628 RMS(Int)= 0.01208972 Iteration 4 RMS(Cart)= 0.00297199 RMS(Int)= 0.01164327 Iteration 5 RMS(Cart)= 0.00001074 RMS(Int)= 0.01164326 Iteration 6 RMS(Cart)= 0.00000022 RMS(Int)= 0.01164326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09468 -0.01049 0.02131 -0.04604 -0.02472 2.06996 R2 2.09946 -0.01367 0.02271 -0.05527 -0.03256 2.06690 R3 2.52144 0.02064 -0.11401 0.17133 0.05733 2.57877 R4 2.09379 -0.00819 0.02105 -0.03998 -0.01893 2.07486 R5 2.80325 -0.01217 -0.03136 -0.00882 -0.04018 2.76307 R6 2.11166 -0.00237 0.02629 -0.03030 -0.00400 2.10766 R7 2.62532 -0.01702 -0.08354 0.02462 -0.05892 2.56639 R8 2.06439 -0.00433 0.01243 -0.02250 -0.01007 2.05432 R9 2.09546 -0.00492 0.02154 -0.03228 -0.01074 2.08472 A1 1.97803 -0.00052 0.01623 0.03851 0.02767 2.00569 A2 2.07542 0.00772 0.04559 0.03881 0.05891 2.13433 A3 2.01842 0.01060 0.02882 0.06872 0.07197 2.09040 A4 1.98416 0.00916 0.01765 0.06292 0.06776 2.05192 A5 2.20847 -0.01106 0.08375 -0.09489 -0.02373 2.18474 A6 1.90000 0.00801 -0.00768 0.07927 0.05757 1.95757 A7 1.81239 -0.00185 0.04602 -0.02325 0.01140 1.82379 A8 2.47162 -0.00399 0.09991 -0.09082 -0.00139 2.47023 A9 1.81004 0.00929 -0.03651 0.10731 0.05698 1.86702 A10 2.18131 0.00315 0.07543 -0.02004 0.03524 2.21655 A11 1.96587 0.01233 0.01202 0.08407 0.07567 2.04154 A12 1.97025 -0.00381 0.01257 0.01241 0.00351 1.97375 D1 3.11344 0.00365 -0.00830 0.02930 0.02234 3.13578 D2 -0.72887 0.01768 0.09546 0.14453 0.24639 -0.48249 D3 0.66833 -0.02149 -0.11310 -0.19385 -0.31335 0.35497 D4 3.10920 -0.00747 -0.00935 -0.07862 -0.08930 3.01989 D5 -1.89200 -0.01507 -0.12492 -0.10599 -0.23509 -2.12709 D6 0.45988 -0.00411 -0.02141 -0.05467 -0.07185 0.38803 D7 0.57577 -0.00077 -0.01523 0.00350 -0.01596 0.55981 D8 2.92766 0.01019 0.08828 0.05482 0.14727 3.07494 D9 -1.23265 -0.03961 -0.24477 -0.41766 -0.66362 -1.89627 D10 1.27558 -0.02064 -0.12100 -0.27819 -0.39447 0.88111 D11 1.11982 -0.03140 -0.10660 -0.39854 -0.50986 0.60995 D12 -2.65513 -0.01243 0.01716 -0.25908 -0.24072 -2.89585 Item Value Threshold Converged? Maximum Force 0.039609 0.000450 NO RMS Force 0.013848 0.000300 NO Maximum Displacement 0.551526 0.001800 NO RMS Displacement 0.191295 0.001200 NO Predicted change in Energy=-7.289992D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.049083 -0.713932 -0.182896 2 1 0 -9.831446 -0.375860 -1.201810 3 1 0 -11.108513 -0.882760 0.030197 4 6 0 -9.170356 -0.539195 0.846430 5 1 0 -9.470302 -0.903211 1.837921 6 6 0 -7.717501 -0.450365 0.707797 7 1 0 -7.325200 -1.277832 1.344467 8 6 0 -6.751996 -0.157815 -0.201372 9 1 0 -6.065087 -0.855580 -0.673669 10 1 0 -6.860453 0.787390 -0.759809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095374 0.000000 3 H 1.093756 1.845451 0.000000 4 C 1.364626 2.158472 2.130897 0.000000 5 H 2.110572 3.106201 2.439676 1.097966 0.000000 6 C 2.509796 2.849721 3.484978 1.462155 2.134142 7 H 3.173382 3.684881 4.024530 2.048957 2.232778 8 C 3.343709 3.245216 4.422489 2.663045 3.479011 9 H 4.016608 3.833343 5.092377 3.471814 4.231529 10 H 3.571296 3.221073 4.632442 3.110544 4.051869 6 7 8 9 10 6 C 0.000000 7 H 1.115326 0.000000 8 C 1.358077 1.993144 0.000000 9 H 2.191602 2.416414 1.087099 0.000000 10 H 2.102483 2.984813 1.103189 1.827395 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.606408 -0.527284 0.122312 2 1 0 -1.279327 -1.570018 0.047693 3 1 0 -2.690507 -0.382573 0.112754 4 6 0 -0.780596 0.518550 -0.171746 5 1 0 -1.190799 1.532470 -0.075669 6 6 0 0.676749 0.499810 -0.054736 7 1 0 0.910885 1.331290 0.650793 8 6 0 1.729881 -0.357020 -0.021127 9 1 0 2.344702 -0.604480 0.840583 10 1 0 1.787290 -1.111026 -0.824373 --------------------------------------------------------------------- Rotational constants (GHZ): 23.1122467 4.9539424 4.2398772 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.7489837191 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 4.27D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998994 0.043927 -0.008608 0.002749 Ang= 5.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383602. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.933919681 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0111 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 0.002509228 0.031224867 0.014057914 2 1 0.004051830 -0.007990150 0.003810405 3 1 0.005512099 -0.006282460 -0.000012184 4 6 -0.011835587 -0.001514548 -0.011115698 5 1 -0.003086543 0.009172972 -0.003453854 6 6 0.036146107 -0.057403569 0.002475563 7 1 -0.006613493 0.000093925 -0.003364292 8 6 -0.039362658 0.041479119 -0.019668480 9 1 0.015040721 0.000700139 0.024582254 10 1 -0.002361705 -0.009480295 -0.007311627 ------------------------------------------------------------------- Cartesian Forces: Max 0.057403569 RMS 0.019161317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027557992 RMS 0.010127451 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.25D-02 DEPred=-7.29D-02 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 1.10D+00 DXNew= 8.4853D-01 3.2898D+00 Trust test= 8.57D-01 RLast= 1.10D+00 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00428 0.00662 0.00679 Eigenvalues --- 0.00891 0.02081 0.14917 0.15230 0.15425 Eigenvalues --- 0.15979 0.16005 0.16309 0.19045 0.22689 Eigenvalues --- 0.23819 0.28569 0.35544 0.36624 0.37208 Eigenvalues --- 0.37230 0.37230 0.37241 0.39589 RFO step: Lambda=-3.59716532D-02 EMin= 2.33545023D-03 Quartic linear search produced a step of 1.26300. Iteration 1 RMS(Cart)= 0.17406866 RMS(Int)= 0.21536787 Iteration 2 RMS(Cart)= 0.10184322 RMS(Int)= 0.14240696 Iteration 3 RMS(Cart)= 0.08015002 RMS(Int)= 0.08354416 Iteration 4 RMS(Cart)= 0.05547574 RMS(Int)= 0.03524426 Iteration 5 RMS(Cart)= 0.03128259 RMS(Int)= 0.01761105 Iteration 6 RMS(Cart)= 0.00186130 RMS(Int)= 0.01751015 Iteration 7 RMS(Cart)= 0.00001595 RMS(Int)= 0.01751014 Iteration 8 RMS(Cart)= 0.00000042 RMS(Int)= 0.01751014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06996 -0.00521 -0.03123 -0.00391 -0.03514 2.03482 R2 2.06690 -0.00437 -0.04112 0.00773 -0.03339 2.03351 R3 2.57877 -0.02342 0.07240 -0.16815 -0.09575 2.48302 R4 2.07486 -0.00532 -0.02391 -0.00966 -0.03357 2.04128 R5 2.76307 0.00165 -0.05075 0.05688 0.00613 2.76921 R6 2.10766 -0.00432 -0.00505 -0.02034 -0.02540 2.08226 R7 2.56639 -0.01032 -0.07442 0.01461 -0.05981 2.50658 R8 2.05432 -0.00163 -0.01272 -0.00066 -0.01338 2.04094 R9 2.08472 -0.00419 -0.01356 -0.01244 -0.02600 2.05872 A1 2.00569 0.00313 0.03494 0.04759 0.04149 2.04718 A2 2.13433 -0.00116 0.07440 -0.04440 -0.01104 2.12329 A3 2.09040 0.00161 0.09090 -0.02756 0.02229 2.11269 A4 2.05192 0.00012 0.08558 -0.03861 0.02750 2.07942 A5 2.18474 -0.00247 -0.02997 0.01524 -0.03383 2.15091 A6 1.95757 0.00548 0.07272 0.02932 0.08299 2.04056 A7 1.82379 0.00890 0.01439 0.09553 0.09827 1.92205 A8 2.47023 -0.01988 -0.00175 -0.13576 -0.14852 2.32171 A9 1.86702 0.01159 0.07197 0.08947 0.15075 2.01777 A10 2.21655 -0.00932 0.04451 -0.10877 -0.09854 2.11801 A11 2.04154 0.00982 0.09557 0.05335 0.11464 2.15618 A12 1.97375 0.00277 0.00443 0.06487 0.03501 2.00876 D1 3.13578 0.00185 0.02821 0.01838 0.04718 -3.10023 D2 -0.48249 0.01123 0.31119 0.03984 0.35069 -0.13179 D3 0.35497 -0.01061 -0.39576 0.08918 -0.30625 0.04873 D4 3.01989 -0.00123 -0.11279 0.11064 -0.00273 3.01716 D5 -2.12709 -0.00996 -0.29692 -0.06887 -0.36579 -2.49288 D6 0.38803 0.00039 -0.09075 0.11671 0.02222 0.41025 D7 0.55981 -0.00214 -0.02016 -0.06425 -0.08068 0.47913 D8 3.07494 0.00821 0.18601 0.12133 0.30734 -2.90091 D9 -1.89627 -0.02756 -0.83815 -0.26662 -1.10721 -3.00348 D10 0.88111 -0.01535 -0.49822 -0.21755 -0.71886 0.16225 D11 0.60995 -0.01793 -0.64396 -0.07946 -0.72033 -0.11038 D12 -2.89585 -0.00572 -0.30403 -0.03039 -0.33198 3.05535 Item Value Threshold Converged? Maximum Force 0.027558 0.000450 NO RMS Force 0.010127 0.000300 NO Maximum Displacement 0.794544 0.001800 NO RMS Displacement 0.327949 0.001200 NO Predicted change in Energy=-5.715746D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.005462 -0.538309 -0.138621 2 1 0 -9.680831 -0.317296 -1.141230 3 1 0 -11.063633 -0.645088 0.025188 4 6 0 -9.150291 -0.665647 0.850798 5 1 0 -9.517111 -0.925781 1.832943 6 6 0 -7.697464 -0.680734 0.659837 7 1 0 -7.230931 -1.395901 1.356282 8 6 0 -6.904980 -0.208589 -0.293290 9 1 0 -5.849113 -0.435125 -0.309636 10 1 0 -7.250121 0.443310 -1.095017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076781 0.000000 3 H 1.076086 1.838510 0.000000 4 C 1.313957 2.090693 2.083970 0.000000 5 H 2.067773 3.040191 2.395515 1.080201 0.000000 6 C 2.446360 2.703641 3.425660 1.465401 2.178840 7 H 3.266224 3.661006 4.126152 2.114882 2.382192 8 C 3.121799 2.904508 4.193609 2.561106 3.443612 9 H 4.161145 3.922690 5.229475 3.506782 4.276166 10 H 3.077365 2.547353 4.120964 2.937112 3.947987 6 7 8 9 10 6 C 0.000000 7 H 1.101886 0.000000 8 C 1.326425 2.058408 0.000000 9 H 2.101571 2.368078 1.080019 0.000000 10 H 2.131455 3.064626 1.089430 1.830653 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524646 -0.518458 0.073966 2 1 0 -1.097640 -1.493219 0.238172 3 1 0 -2.598176 -0.444544 0.068496 4 6 0 -0.771451 0.540461 -0.120636 5 1 0 -1.241715 1.505207 -0.242916 6 6 0 0.686554 0.526985 0.025793 7 1 0 1.032084 1.475776 0.466877 8 6 0 1.593990 -0.438138 -0.041295 9 1 0 2.625715 -0.258761 0.222915 10 1 0 1.373054 -1.449560 -0.380515 --------------------------------------------------------------------- Rotational constants (GHZ): 22.6939172 5.5250376 4.5060992 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.1619258425 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.24D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999459 0.031051 -0.009949 0.004417 Ang= 3.77 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383602. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.980515805 A.U. after 14 cycles NFock= 14 Conv=0.82D-08 -V/T= 2.0092 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 -0.019267601 0.005863709 -0.013867733 2 1 0.001201581 -0.000631175 -0.007594935 3 1 -0.008247964 0.001410238 -0.000418710 4 6 0.018634530 -0.000301749 0.003737310 5 1 0.000150605 0.000300488 0.006668232 6 6 0.004253933 -0.028985381 0.020138467 7 1 0.002261847 0.009268723 0.001348883 8 6 -0.001050186 0.014196646 -0.012626669 9 1 0.003608056 -0.002324559 0.000885181 10 1 -0.001544802 0.001203060 0.001729973 ------------------------------------------------------------------- Cartesian Forces: Max 0.028985381 RMS 0.009795069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034249286 RMS 0.008363486 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.66D-02 DEPred=-5.72D-02 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 1.71D+00 DXNew= 1.4270D+00 5.1382D+00 Trust test= 8.15D-01 RLast= 1.71D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00238 0.00252 0.00318 Eigenvalues --- 0.00465 0.02396 0.15060 0.15714 0.15900 Eigenvalues --- 0.16005 0.16030 0.16380 0.18614 0.23091 Eigenvalues --- 0.23506 0.28581 0.35885 0.37104 0.37208 Eigenvalues --- 0.37230 0.37231 0.37304 0.42120 RFO step: Lambda=-1.59351404D-02 EMin= 2.35798616D-03 Quartic linear search produced a step of 0.03428. Iteration 1 RMS(Cart)= 0.12506050 RMS(Int)= 0.02802146 Iteration 2 RMS(Cart)= 0.03167675 RMS(Int)= 0.00559405 Iteration 3 RMS(Cart)= 0.00098732 RMS(Int)= 0.00553231 Iteration 4 RMS(Cart)= 0.00000168 RMS(Int)= 0.00553231 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00553231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03482 0.00731 -0.00120 0.00419 0.00298 2.03780 R2 2.03351 0.00791 -0.00114 0.00413 0.00299 2.03650 R3 2.48302 0.03425 -0.00328 0.13453 0.13124 2.61426 R4 2.04128 0.00594 -0.00115 0.00133 0.00018 2.04146 R5 2.76921 0.00604 0.00021 0.02381 0.02402 2.79322 R6 2.08226 -0.00421 -0.00087 -0.02317 -0.02404 2.05822 R7 2.50658 0.01245 -0.00205 0.05080 0.04874 2.55533 R8 2.04094 0.00400 -0.00046 0.00388 0.00342 2.04436 R9 2.05872 -0.00006 -0.00089 -0.01201 -0.01290 2.04582 A1 2.04718 -0.00221 0.00142 -0.00865 -0.00804 2.03915 A2 2.12329 0.00028 -0.00038 -0.00521 -0.00639 2.11690 A3 2.11269 0.00193 0.00076 0.01403 0.01399 2.12668 A4 2.07942 -0.00222 0.00094 0.01763 0.01140 2.09082 A5 2.15091 0.00955 -0.00116 0.00813 -0.00018 2.15073 A6 2.04056 -0.00671 0.00284 0.00440 0.00010 2.04066 A7 1.92205 0.01186 0.00337 0.08455 0.07129 1.99334 A8 2.32171 -0.01733 -0.00509 -0.10329 -0.12501 2.19670 A9 2.01777 0.00619 0.00517 0.08041 0.06878 2.08655 A10 2.11801 -0.00082 -0.00338 -0.02724 -0.03273 2.08528 A11 2.15618 -0.00170 0.00393 0.00853 0.01035 2.16654 A12 2.00876 0.00251 0.00120 0.01699 0.01607 2.02483 D1 -3.10023 0.00007 0.00162 0.01114 0.01255 -3.08768 D2 -0.13179 0.00368 0.01202 0.22231 0.23452 0.10272 D3 0.04873 -0.00018 -0.01050 -0.01785 -0.02853 0.02019 D4 3.01716 0.00344 -0.00009 0.19332 0.19344 -3.07258 D5 -2.49288 -0.00478 -0.01254 -0.28090 -0.29198 -2.78486 D6 0.41025 0.00101 0.00076 0.07104 0.07105 0.48130 D7 0.47913 -0.00087 -0.00277 -0.07288 -0.07490 0.40424 D8 -2.90091 0.00492 0.01054 0.27906 0.28813 -2.61278 D9 -3.00348 -0.00258 -0.03796 -0.19098 -0.22903 3.05067 D10 0.16225 -0.00177 -0.02464 -0.10052 -0.12548 0.03677 D11 -0.11038 0.00381 -0.02469 0.17447 0.15010 0.03972 D12 3.05535 0.00462 -0.01138 0.26493 0.25365 -2.97418 Item Value Threshold Converged? Maximum Force 0.034249 0.000450 NO RMS Force 0.008363 0.000300 NO Maximum Displacement 0.457821 0.001800 NO RMS Displacement 0.146148 0.001200 NO Predicted change in Energy=-1.206073D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.008461 -0.520022 -0.184764 2 1 0 -9.674984 -0.457366 -1.208350 3 1 0 -11.065284 -0.402820 -0.009388 4 6 0 -9.121721 -0.777945 0.845278 5 1 0 -9.488985 -0.885180 1.855553 6 6 0 -7.658504 -0.860262 0.652843 7 1 0 -7.133975 -1.398914 1.440880 8 6 0 -6.948868 -0.225678 -0.307480 9 1 0 -5.869054 -0.291491 -0.302635 10 1 0 -7.380102 0.450518 -1.034683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078360 0.000000 3 H 1.077668 1.836687 0.000000 4 C 1.383408 2.150873 2.156063 0.000000 5 H 2.136840 3.099212 2.489054 1.080295 0.000000 6 C 2.517865 2.773545 3.500564 1.478110 2.190387 7 H 3.417285 3.789677 4.307049 2.165982 2.445803 8 C 3.076167 2.880443 4.130994 2.520939 3.400859 9 H 4.147386 3.915729 5.205688 3.483415 4.256071 10 H 2.927897 2.474045 3.919181 2.841938 3.819024 6 7 8 9 10 6 C 0.000000 7 H 1.089164 0.000000 8 C 1.352220 2.113648 0.000000 9 H 2.106791 2.422035 1.081829 0.000000 10 H 2.154854 3.099902 1.082603 1.835685 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542752 -0.514506 0.063784 2 1 0 -1.149787 -1.451880 0.424019 3 1 0 -2.599225 -0.478297 -0.145791 4 6 0 -0.730972 0.596068 -0.082696 5 1 0 -1.159435 1.536372 -0.397793 6 6 0 0.733545 0.560474 0.114108 7 1 0 1.181628 1.533623 0.310279 8 6 0 1.530770 -0.517168 -0.063707 9 1 0 2.603082 -0.406964 0.027708 10 1 0 1.180194 -1.482069 -0.407351 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3331084 5.6374202 4.4890514 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.8487261524 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.69D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 0.001718 -0.001744 0.017755 Ang= 2.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383602. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.982879497 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0111 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 0.027763970 -0.011222377 0.037712850 2 1 0.002527164 0.000808718 -0.004837047 3 1 -0.005529256 0.000023143 0.002150283 4 6 -0.017424131 0.012735383 -0.046462849 5 1 -0.002568430 -0.001648827 0.004747257 6 6 -0.005097945 0.010790781 -0.002412665 7 1 0.003433890 -0.002323635 -0.002983766 8 6 -0.002285605 -0.005954303 0.016594661 9 1 0.003478024 -0.002077899 -0.002633753 10 1 -0.004297680 -0.001130986 -0.001874970 ------------------------------------------------------------------- Cartesian Forces: Max 0.046462849 RMS 0.013635900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043887884 RMS 0.008692952 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.36D-03 DEPred=-1.21D-02 R= 1.96D-01 Trust test= 1.96D-01 RLast= 6.90D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00244 0.00266 0.00279 Eigenvalues --- 0.01104 0.02554 0.13774 0.15194 0.15898 Eigenvalues --- 0.15996 0.16024 0.16453 0.17895 0.19366 Eigenvalues --- 0.24002 0.28620 0.34448 0.36741 0.37224 Eigenvalues --- 0.37230 0.37235 0.37241 0.54326 RFO step: Lambda=-3.38840071D-03 EMin= 2.36652408D-03 Quartic linear search produced a step of -0.41580. Iteration 1 RMS(Cart)= 0.06193952 RMS(Int)= 0.02846874 Iteration 2 RMS(Cart)= 0.02714207 RMS(Int)= 0.00787937 Iteration 3 RMS(Cart)= 0.00096672 RMS(Int)= 0.00780016 Iteration 4 RMS(Cart)= 0.00000713 RMS(Int)= 0.00780015 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00780015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03780 0.00542 -0.00124 0.02856 0.02732 2.06513 R2 2.03650 0.00577 -0.00124 0.03121 0.02996 2.06646 R3 2.61426 -0.04389 -0.05457 -0.00304 -0.05761 2.55665 R4 2.04146 0.00548 -0.00007 0.02522 0.02515 2.06661 R5 2.79322 -0.00555 -0.00999 0.00664 -0.00334 2.78988 R6 2.05822 0.00064 0.01000 -0.00503 0.00497 2.06319 R7 2.55533 -0.01451 -0.02027 0.00535 -0.01492 2.54041 R8 2.04436 0.00359 -0.00142 0.01614 0.01472 2.05908 R9 2.04582 0.00227 0.00536 0.00656 0.01193 2.05775 A1 2.03915 0.00142 0.00334 -0.00695 -0.00574 2.03341 A2 2.11690 -0.00021 0.00266 0.00077 0.00132 2.11822 A3 2.12668 -0.00121 -0.00582 0.00220 -0.00573 2.12095 A4 2.09082 -0.00439 -0.00474 -0.02283 -0.02484 2.06598 A5 2.15073 0.00755 0.00008 0.06212 0.06492 2.21565 A6 2.04066 -0.00309 -0.00004 -0.04209 -0.03941 2.00125 A7 1.99334 0.00377 -0.02964 0.06027 0.03332 2.02666 A8 2.19670 0.00065 0.05198 -0.05134 0.00341 2.20011 A9 2.08655 -0.00411 -0.02860 -0.00581 -0.03156 2.05499 A10 2.08528 0.00390 0.01361 0.02815 0.01700 2.10228 A11 2.16654 -0.00509 -0.00430 -0.01907 -0.04812 2.11842 A12 2.02483 0.00167 -0.00668 0.03159 -0.00094 2.02389 D1 -3.08768 0.00042 -0.00522 0.08050 0.07530 -3.01238 D2 0.10272 -0.00151 -0.09751 0.15209 0.05428 0.15700 D3 0.02019 0.00058 0.01186 -0.06464 -0.05248 -0.03228 D4 -3.07258 -0.00135 -0.08043 0.00694 -0.07350 3.13710 D5 -2.78486 0.00252 0.12141 0.00378 0.12634 -2.65852 D6 0.48130 -0.00018 -0.02954 -0.02611 -0.05720 0.42411 D7 0.40424 0.00068 0.03114 0.07305 0.10574 0.50998 D8 -2.61278 -0.00202 -0.11981 0.04317 -0.07780 -2.69058 D9 3.05067 0.00430 0.09523 0.17433 0.26510 -2.96741 D10 0.03677 -0.00052 0.05218 -0.22353 -0.16943 -0.13266 D11 0.03972 0.00094 -0.06241 0.13898 0.07464 0.11436 D12 -2.97418 -0.00388 -0.10547 -0.25888 -0.35989 2.94911 Item Value Threshold Converged? Maximum Force 0.043888 0.000450 NO RMS Force 0.008693 0.000300 NO Maximum Displacement 0.159512 0.001800 NO RMS Displacement 0.076670 0.001200 NO Predicted change in Energy=-4.198194D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.010148 -0.483353 -0.172277 2 1 0 -9.694453 -0.415456 -1.216299 3 1 0 -11.087916 -0.483064 0.012675 4 6 0 -9.122869 -0.739327 0.816464 5 1 0 -9.505998 -0.918667 1.824937 6 6 0 -7.651511 -0.775852 0.700892 7 1 0 -7.129554 -1.421356 1.410047 8 6 0 -6.914889 -0.143045 -0.228706 9 1 0 -5.851768 -0.358584 -0.331603 10 1 0 -7.380833 0.369545 -1.068875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092819 0.000000 3 H 1.093523 1.859217 0.000000 4 C 1.352921 2.136287 2.138495 0.000000 5 H 2.105358 3.088341 2.444690 1.093604 0.000000 6 C 2.532024 2.824733 3.516852 1.476341 2.173245 7 H 3.417809 3.806341 4.301357 2.188791 2.464207 8 C 3.114421 2.962350 4.193809 2.514579 3.396010 9 H 4.163301 3.943621 5.248931 3.487567 4.279924 10 H 2.905963 2.447611 3.954638 2.796210 3.814442 6 7 8 9 10 6 C 0.000000 7 H 1.091794 0.000000 8 C 1.344325 2.089419 0.000000 9 H 2.116420 2.407398 1.089620 0.000000 10 H 2.125389 3.068472 1.088915 1.847101 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558161 -0.498738 0.046342 2 1 0 -1.199440 -1.463104 0.414543 3 1 0 -2.639803 -0.394916 -0.076394 4 6 0 -0.727633 0.562556 -0.073127 5 1 0 -1.159569 1.534346 -0.328127 6 6 0 0.741463 0.560588 0.072953 7 1 0 1.192702 1.497605 0.405211 8 6 0 1.552683 -0.496869 -0.102879 9 1 0 2.602477 -0.441212 0.183663 10 1 0 1.153519 -1.497941 -0.258634 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2901869 5.5368552 4.4581122 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.0227230967 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.42D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000801 0.000303 0.002338 Ang= -0.29 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383602. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.983120512 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0109 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 0.007396231 -0.011683534 0.005551077 2 1 -0.001004603 0.003807489 0.003877597 3 1 0.005376393 0.001788554 0.000042381 4 6 -0.005932343 0.007055395 -0.003626852 5 1 -0.000518465 0.000567539 -0.002115542 6 6 -0.000637867 -0.001304263 -0.007694502 7 1 -0.001681248 0.004136820 0.003319822 8 6 -0.003067725 -0.016780343 -0.007728432 9 1 -0.000718521 0.004979370 0.003318564 10 1 0.000788147 0.007432975 0.005055886 ------------------------------------------------------------------- Cartesian Forces: Max 0.016780343 RMS 0.005623206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015789138 RMS 0.004283854 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.41D-04 DEPred=-4.20D-03 R= 5.74D-02 Trust test= 5.74D-02 RLast= 5.52D-01 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00249 0.00253 0.00315 0.00515 Eigenvalues --- 0.02199 0.03536 0.13987 0.15075 0.15591 Eigenvalues --- 0.15979 0.16063 0.16137 0.16994 0.19556 Eigenvalues --- 0.22042 0.28139 0.33530 0.35185 0.36827 Eigenvalues --- 0.37224 0.37233 0.37237 0.37583 RFO step: Lambda=-7.79497654D-03 EMin= 2.36391651D-03 Quartic linear search produced a step of -0.48073. Iteration 1 RMS(Cart)= 0.06084930 RMS(Int)= 0.03009005 Iteration 2 RMS(Cart)= 0.02622031 RMS(Int)= 0.00688470 Iteration 3 RMS(Cart)= 0.00113732 RMS(Int)= 0.00679684 Iteration 4 RMS(Cart)= 0.00000459 RMS(Int)= 0.00679684 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00679684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06513 -0.00376 -0.01314 0.01066 -0.00247 2.06266 R2 2.06646 -0.00529 -0.01440 0.00674 -0.00766 2.05880 R3 2.55665 -0.01579 0.02770 -0.13533 -0.10763 2.44902 R4 2.06661 -0.00186 -0.01209 0.01631 0.00422 2.07083 R5 2.78988 -0.00497 0.00161 -0.04716 -0.04555 2.74433 R6 2.06319 -0.00109 -0.00239 0.00891 0.00652 2.06971 R7 2.54041 -0.00415 0.00717 -0.07578 -0.06861 2.47180 R8 2.05908 -0.00200 -0.00708 0.00644 -0.00064 2.05845 R9 2.05775 -0.00074 -0.00573 0.01064 0.00491 2.06266 A1 2.03341 0.00019 0.00276 0.00019 -0.00835 2.02506 A2 2.11822 0.00140 -0.00063 0.02402 0.01219 2.13040 A3 2.12095 -0.00090 0.00275 0.00751 -0.00093 2.12002 A4 2.06598 0.00034 0.01194 -0.01657 -0.00705 2.05894 A5 2.21565 -0.00329 -0.03121 0.03976 0.00613 2.22178 A6 2.00125 0.00297 0.01894 -0.01999 -0.00348 1.99777 A7 2.02666 -0.00205 -0.01602 -0.00822 -0.02192 2.00474 A8 2.20011 0.00031 -0.00164 0.04072 0.04135 2.24145 A9 2.05499 0.00190 0.01517 -0.03674 -0.01935 2.03564 A10 2.10228 0.00152 -0.00817 0.06720 0.03996 2.14224 A11 2.11842 0.00190 0.02313 -0.00603 -0.00197 2.11645 A12 2.02389 -0.00008 0.00045 0.00808 -0.01078 2.01311 D1 -3.01238 -0.00314 -0.03620 -0.12340 -0.15912 3.11169 D2 0.15700 -0.00391 -0.02609 -0.27192 -0.29725 -0.14025 D3 -0.03228 0.00210 0.02523 0.11628 0.14074 0.10846 D4 3.13710 0.00132 0.03534 -0.03224 0.00261 3.13970 D5 -2.65852 -0.00132 -0.06074 0.13186 0.07044 -2.58808 D6 0.42411 0.00194 0.02750 0.04283 0.07108 0.49519 D7 0.50998 -0.00204 -0.05083 -0.01194 -0.06353 0.44645 D8 -2.69058 0.00122 0.03740 -0.10097 -0.06288 -2.75346 D9 -2.96741 -0.00661 -0.12744 -0.05049 -0.17588 3.13989 D10 -0.13266 0.00627 0.08145 0.21922 0.30014 0.16749 D11 0.11436 -0.00342 -0.03588 -0.13990 -0.17526 -0.06090 D12 2.94911 0.00946 0.17301 0.12982 0.30077 -3.03330 Item Value Threshold Converged? Maximum Force 0.015789 0.000450 NO RMS Force 0.004284 0.000300 NO Maximum Displacement 0.205813 0.001800 NO RMS Displacement 0.077912 0.001200 NO Predicted change in Energy=-6.962543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.999200 -0.572432 -0.160538 2 1 0 -9.708863 -0.375920 -1.194212 3 1 0 -11.066738 -0.529259 0.052629 4 6 0 -9.124659 -0.699883 0.787334 5 1 0 -9.491748 -0.867884 1.806096 6 6 0 -7.680897 -0.772738 0.648651 7 1 0 -7.176430 -1.387856 1.401446 8 6 0 -6.926540 -0.251957 -0.284436 9 1 0 -5.843125 -0.364161 -0.297031 10 1 0 -7.331736 0.452931 -1.012685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091510 0.000000 3 H 1.089468 1.849852 0.000000 4 C 1.295965 2.091117 2.083404 0.000000 5 H 2.052426 3.048117 2.381156 1.095836 0.000000 6 C 2.463624 2.768801 3.446512 1.452237 2.151259 7 H 3.327573 3.764927 4.206066 2.155468 2.407242 8 C 3.091811 2.929911 4.163141 2.486173 3.366004 9 H 4.163528 3.968501 5.237905 3.472322 4.241383 10 H 2.982095 2.524020 4.006224 2.789914 3.788896 6 7 8 9 10 6 C 0.000000 7 H 1.095243 0.000000 8 C 1.308021 2.048147 0.000000 9 H 2.106811 2.389660 1.089283 0.000000 10 H 2.093852 3.039843 1.091512 1.842760 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538041 -0.474874 0.087881 2 1 0 -1.175930 -1.483107 0.297018 3 1 0 -2.610937 -0.376168 -0.073650 4 6 0 -0.730246 0.519638 -0.106899 5 1 0 -1.166060 1.497657 -0.340139 6 6 0 0.711137 0.530273 0.069999 7 1 0 1.129329 1.492241 0.385101 8 6 0 1.551095 -0.466321 -0.040407 9 1 0 2.623618 -0.352503 0.112165 10 1 0 1.236307 -1.430412 -0.443935 --------------------------------------------------------------------- Rotational constants (GHZ): 23.1276752 5.6153571 4.5901234 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.8767002889 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.97D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000147 0.000825 -0.006318 Ang= -0.73 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383602. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.981233122 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0088 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 -0.037435265 0.017147546 -0.041526865 2 1 -0.000980866 -0.005102529 0.000670260 3 1 0.001455121 -0.001417202 -0.001231583 4 6 0.021777537 -0.010955280 0.045572227 5 1 0.001202614 0.000778134 -0.002014953 6 6 -0.001486300 -0.023889223 0.026312586 7 1 -0.002659804 0.001251594 0.000460295 8 6 0.020119251 0.028853055 -0.025992161 9 1 -0.002440109 -0.002866444 -0.000253125 10 1 0.000447821 -0.003799650 -0.001996681 ------------------------------------------------------------------- Cartesian Forces: Max 0.045572227 RMS 0.017654150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056773352 RMS 0.012519048 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 1.89D-03 DEPred=-6.96D-03 R=-2.71D-01 Trust test=-2.71D-01 RLast= 6.46D-01 DXMaxT set to 3.57D-01 ITU= -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56376. Iteration 1 RMS(Cart)= 0.04520955 RMS(Int)= 0.00413982 Iteration 2 RMS(Cart)= 0.00346597 RMS(Int)= 0.00246455 Iteration 3 RMS(Cart)= 0.00000800 RMS(Int)= 0.00246454 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00246454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06266 -0.00181 0.00139 0.00000 0.00139 2.06405 R2 2.05880 -0.00172 0.00432 0.00000 0.00432 2.06312 R3 2.44902 0.05677 0.06068 0.00000 0.06068 2.50970 R4 2.07083 -0.00240 -0.00238 0.00000 -0.00238 2.06845 R5 2.74433 0.01406 0.02568 0.00000 0.02568 2.77001 R6 2.06971 -0.00161 -0.00367 0.00000 -0.00367 2.06603 R7 2.47180 0.03943 0.03868 0.00000 0.03868 2.51048 R8 2.05845 -0.00213 0.00036 0.00000 0.00036 2.05880 R9 2.06266 -0.00129 -0.00277 0.00000 -0.00277 2.05989 A1 2.02506 -0.00085 0.00470 0.00000 0.00769 2.03275 A2 2.13040 0.00069 -0.00687 0.00000 -0.00388 2.12652 A3 2.12002 0.00080 0.00053 0.00000 0.00351 2.12353 A4 2.05894 0.00172 0.00397 0.00000 0.00458 2.06351 A5 2.22178 -0.00261 -0.00346 0.00000 -0.00285 2.21893 A6 1.99777 0.00104 0.00196 0.00000 0.00257 2.00034 A7 2.00474 0.00059 0.01236 0.00000 0.01236 2.01710 A8 2.24145 -0.00587 -0.02331 0.00000 -0.02331 2.21814 A9 2.03564 0.00534 0.01091 0.00000 0.01091 2.04655 A10 2.14224 -0.00240 -0.02253 0.00000 -0.01496 2.12727 A11 2.11645 0.00260 0.00111 0.00000 0.00868 2.12512 A12 2.01311 0.00059 0.00608 0.00000 0.01367 2.02678 D1 3.11169 0.00338 0.08970 0.00000 0.08976 -3.08174 D2 -0.14025 0.00520 0.16758 0.00000 0.16759 0.02734 D3 0.10846 -0.00221 -0.07934 0.00000 -0.07936 0.02910 D4 3.13970 -0.00039 -0.00147 0.00000 -0.00153 3.13817 D5 -2.58808 -0.00160 -0.03971 0.00000 -0.03972 -2.62781 D6 0.49519 -0.00009 -0.04007 0.00000 -0.04009 0.45511 D7 0.44645 0.00021 0.03581 0.00000 0.03583 0.48228 D8 -2.75346 0.00173 0.03545 0.00000 0.03546 -2.71800 D9 3.13989 0.00165 0.09915 0.00000 0.09946 -3.04383 D10 0.16749 -0.00419 -0.16921 0.00000 -0.16951 -0.00203 D11 -0.06090 0.00305 0.09880 0.00000 0.09911 0.03821 D12 -3.03330 -0.00279 -0.16956 0.00000 -0.16986 3.08002 Item Value Threshold Converged? Maximum Force 0.056773 0.000450 NO RMS Force 0.012519 0.000300 NO Maximum Displacement 0.113718 0.001800 NO RMS Displacement 0.044475 0.001200 NO Predicted change in Energy=-2.668366D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.006137 -0.522735 -0.166754 2 1 0 -9.698253 -0.398163 -1.207281 3 1 0 -11.080093 -0.503158 0.028598 4 6 0 -9.124033 -0.721948 0.805866 5 1 0 -9.500657 -0.896168 1.818734 6 6 0 -7.664615 -0.775116 0.679695 7 1 0 -7.150753 -1.408326 1.407907 8 6 0 -6.919268 -0.191780 -0.252537 9 1 0 -5.844951 -0.360213 -0.319046 10 1 0 -7.361179 0.408447 -1.047927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092248 0.000000 3 H 1.091754 1.856852 0.000000 4 C 1.328075 2.118331 2.116172 0.000000 5 H 2.082577 3.073080 2.419434 1.094578 0.000000 6 C 2.502577 2.799724 3.487603 1.465826 2.164050 7 H 3.378911 3.788059 4.261634 2.174258 2.439904 8 C 3.105745 2.945656 4.181920 2.502456 3.383769 9 H 4.167143 3.954535 5.248619 3.485493 4.268670 10 H 2.939281 2.477485 3.977468 2.796783 3.807510 6 7 8 9 10 6 C 0.000000 7 H 1.093299 0.000000 8 C 1.328488 2.071386 0.000000 9 H 2.116792 2.405417 1.089473 0.000000 10 H 2.116028 3.062036 1.090048 1.849609 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.549726 -0.488912 0.064729 2 1 0 -1.185721 -1.474427 0.363504 3 1 0 -2.628056 -0.390091 -0.074427 4 6 0 -0.729368 0.544240 -0.088213 5 1 0 -1.163856 1.518483 -0.333510 6 6 0 0.727696 0.548486 0.071768 7 1 0 1.163932 1.496664 0.397283 8 6 0 1.552849 -0.482213 -0.075401 9 1 0 2.615679 -0.405444 0.151425 10 1 0 1.189315 -1.474785 -0.341574 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0530002 5.5691008 4.5113451 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.7987855214 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.20D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000110 0.000300 -0.002982 Ang= -0.34 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000095 -0.000524 0.003341 Ang= 0.39 deg. Keep R1 ints in memory in canonical form, NReq=4383602. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.985522773 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0100 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 -0.009503978 0.001540760 -0.012836063 2 1 -0.001198115 -0.000018511 0.002820103 3 1 0.003834518 0.000472805 -0.000503521 4 6 0.003871067 -0.001542411 0.015203074 5 1 0.000221237 0.000627354 -0.002168899 6 6 0.000146230 -0.011003619 0.005796249 7 1 -0.002021272 0.003033754 0.001963249 8 6 0.005501042 0.003093419 -0.014902727 9 1 -0.001950011 0.001576302 0.001871278 10 1 0.001099281 0.002220147 0.002757256 ------------------------------------------------------------------- Cartesian Forces: Max 0.015203074 RMS 0.005753172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012844165 RMS 0.003660319 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 8 7 9 ITU= 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00241 0.00244 0.00274 0.00684 Eigenvalues --- 0.02507 0.03750 0.12334 0.15530 0.15926 Eigenvalues --- 0.16037 0.16065 0.16337 0.17802 0.19284 Eigenvalues --- 0.27045 0.28537 0.35765 0.36757 0.37127 Eigenvalues --- 0.37223 0.37233 0.37243 0.50112 RFO step: Lambda=-2.07360638D-03 EMin= 2.35964128D-03 Quartic linear search produced a step of -0.00125. Iteration 1 RMS(Cart)= 0.04089221 RMS(Int)= 0.00253473 Iteration 2 RMS(Cart)= 0.00227569 RMS(Int)= 0.00096365 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00096365 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06405 -0.00303 0.00000 -0.00466 -0.00466 2.05939 R2 2.06312 -0.00385 0.00000 -0.00594 -0.00594 2.05718 R3 2.50970 0.01257 0.00006 0.01784 0.01790 2.52759 R4 2.06845 -0.00218 0.00000 -0.00353 -0.00354 2.06492 R5 2.77001 0.00302 0.00002 0.00899 0.00902 2.77903 R6 2.06603 -0.00140 0.00000 -0.00567 -0.00567 2.06037 R7 2.51048 0.01284 0.00004 0.03355 0.03359 2.54407 R8 2.05880 -0.00228 0.00000 -0.00322 -0.00322 2.05559 R9 2.05989 -0.00123 0.00000 -0.00382 -0.00382 2.05607 A1 2.03275 -0.00019 0.00000 0.00158 0.00080 2.03355 A2 2.12652 0.00060 -0.00001 -0.00059 -0.00138 2.12514 A3 2.12353 -0.00039 0.00000 -0.00288 -0.00366 2.11987 A4 2.06351 0.00094 0.00000 0.00064 0.00022 2.06373 A5 2.21893 -0.00307 0.00000 -0.01127 -0.01170 2.20722 A6 2.00034 0.00213 0.00000 0.00919 0.00875 2.00909 A7 2.01710 -0.00077 0.00001 0.00537 0.00414 2.02124 A8 2.21814 -0.00243 -0.00002 -0.01947 -0.02074 2.19740 A9 2.04655 0.00332 0.00001 0.01865 0.01741 2.06396 A10 2.12727 -0.00094 -0.00003 -0.00154 -0.00436 2.12292 A11 2.12512 0.00104 -0.00001 0.00369 0.00089 2.12602 A12 2.02678 0.00029 0.00000 0.00945 0.00666 2.03345 D1 -3.08174 -0.00041 0.00009 0.06720 0.06719 -3.01455 D2 0.02734 -0.00009 0.00016 0.00996 0.01015 0.03749 D3 0.02910 0.00034 -0.00008 -0.00869 -0.00879 0.02031 D4 3.13817 0.00066 0.00000 -0.06593 -0.06583 3.07234 D5 -2.62781 -0.00140 -0.00004 -0.00852 -0.00833 -2.63613 D6 0.45511 0.00111 -0.00004 0.08812 0.08794 0.54305 D7 0.48228 -0.00110 0.00003 -0.06411 -0.06394 0.41834 D8 -2.71800 0.00141 0.00003 0.03253 0.03233 -2.68567 D9 -3.04383 -0.00300 0.00010 -0.09199 -0.09200 -3.13584 D10 -0.00203 0.00182 -0.00016 0.05276 0.05238 0.05036 D11 0.03821 -0.00058 0.00010 0.00566 0.00596 0.04417 D12 3.08002 0.00424 -0.00016 0.15040 0.15035 -3.05282 Item Value Threshold Converged? Maximum Force 0.012844 0.000450 NO RMS Force 0.003660 0.000300 NO Maximum Displacement 0.122552 0.001800 NO RMS Displacement 0.040854 0.001200 NO Predicted change in Energy=-1.104720D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.010194 -0.511703 -0.169763 2 1 0 -9.705989 -0.459151 -1.214907 3 1 0 -11.081035 -0.500875 0.025830 4 6 0 -9.122930 -0.700738 0.813117 5 1 0 -9.499908 -0.865112 1.825478 6 6 0 -7.664552 -0.816779 0.663692 7 1 0 -7.157591 -1.425574 1.412765 8 6 0 -6.916837 -0.211598 -0.278167 9 1 0 -5.839164 -0.350929 -0.327656 10 1 0 -7.351737 0.473299 -1.003135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089784 0.000000 3 H 1.088611 1.852545 0.000000 4 C 1.337544 2.123960 2.119892 0.000000 5 H 2.089564 3.074283 2.423090 1.092706 0.000000 6 C 2.507938 2.797230 3.489845 1.470598 2.172698 7 H 3.387757 3.785891 4.262871 2.178881 2.443542 8 C 3.109770 2.952648 4.185288 2.509383 3.394799 9 H 4.177112 3.968786 5.255915 3.493829 4.278016 10 H 2.955018 2.541026 3.989417 2.795399 3.795660 6 7 8 9 10 6 C 0.000000 7 H 1.090299 0.000000 8 C 1.346261 2.095460 0.000000 9 H 2.128809 2.433553 1.087769 0.000000 10 H 2.130837 3.078958 1.088026 1.850270 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551298 -0.495213 0.064241 2 1 0 -1.190164 -1.456287 0.429683 3 1 0 -2.628494 -0.394993 -0.056921 4 6 0 -0.729254 0.545128 -0.111709 5 1 0 -1.167701 1.513737 -0.363833 6 6 0 0.725773 0.555173 0.101490 7 1 0 1.156612 1.514242 0.390133 8 6 0 1.555672 -0.491293 -0.067611 9 1 0 2.624568 -0.407219 0.115784 10 1 0 1.199821 -1.452244 -0.433318 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6359788 5.5423430 4.4949605 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.3740332459 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.48D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000702 0.000163 -0.000552 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383602. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.986044856 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0105 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 -0.001896004 -0.004039719 -0.004097909 2 1 -0.000320257 0.001871244 0.001719421 3 1 0.001801795 0.002548051 0.000156385 4 6 0.001208861 -0.004994824 0.003791640 5 1 0.000349094 0.002067437 -0.000872924 6 6 0.004209324 0.006442337 -0.005820485 7 1 -0.000653515 -0.000708997 -0.000271779 8 6 -0.003248634 -0.001445178 0.005404157 9 1 -0.001254320 -0.000594223 0.000129889 10 1 -0.000196344 -0.001146129 -0.000138394 ------------------------------------------------------------------- Cartesian Forces: Max 0.006442337 RMS 0.002818042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007816623 RMS 0.001817283 Search for a local minimum. Step number 10 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 5 6 8 7 9 10 DE= -5.22D-04 DEPred=-1.10D-03 R= 4.73D-01 Trust test= 4.73D-01 RLast= 2.42D-01 DXMaxT set to 3.57D-01 ITU= 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00239 0.00268 0.00600 0.00692 Eigenvalues --- 0.02422 0.03742 0.12050 0.15595 0.15912 Eigenvalues --- 0.16002 0.16136 0.16219 0.17279 0.20124 Eigenvalues --- 0.28386 0.33422 0.36136 0.36790 0.37111 Eigenvalues --- 0.37229 0.37234 0.37277 0.52698 RFO step: Lambda=-1.49571139D-03 EMin= 2.33523288D-03 Quartic linear search produced a step of -0.33151. Iteration 1 RMS(Cart)= 0.06903266 RMS(Int)= 0.01430240 Iteration 2 RMS(Cart)= 0.01575908 RMS(Int)= 0.00454865 Iteration 3 RMS(Cart)= 0.00029998 RMS(Int)= 0.00453671 Iteration 4 RMS(Cart)= 0.00000186 RMS(Int)= 0.00453671 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00453671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05939 -0.00165 0.00154 -0.00138 0.00017 2.05956 R2 2.05718 -0.00172 0.00197 -0.00485 -0.00288 2.05430 R3 2.52759 0.00196 -0.00593 -0.00078 -0.00671 2.52088 R4 2.06492 -0.00124 0.00117 0.00239 0.00357 2.06848 R5 2.77903 -0.00127 -0.00299 0.00229 -0.00070 2.77833 R6 2.06037 -0.00009 0.00188 -0.00924 -0.00736 2.05300 R7 2.54407 -0.00782 -0.01113 0.03315 0.02201 2.56608 R8 2.05559 -0.00117 0.00107 -0.00215 -0.00108 2.05450 R9 2.05607 -0.00055 0.00127 -0.00323 -0.00197 2.05410 A1 2.03355 0.00009 -0.00027 0.00750 -0.00744 2.02611 A2 2.12514 0.00029 0.00046 0.01473 0.00083 2.12597 A3 2.11987 -0.00003 0.00121 0.00432 -0.00883 2.11105 A4 2.06373 0.00077 -0.00007 -0.00221 -0.00598 2.05775 A5 2.20722 -0.00186 0.00388 0.00372 0.00389 2.21112 A6 2.00909 0.00122 -0.00290 0.00922 0.00258 2.01167 A7 2.02124 -0.00056 -0.00137 0.01554 0.01430 2.03553 A8 2.19740 -0.00010 0.00687 -0.03823 -0.03122 2.16618 A9 2.06396 0.00067 -0.00577 0.02030 0.01467 2.07863 A10 2.12292 -0.00050 0.00144 0.00686 0.00923 2.13215 A11 2.12602 -0.00001 -0.00030 -0.01857 -0.01794 2.10808 A12 2.03345 0.00056 -0.00221 0.01010 0.00882 2.04227 D1 -3.01455 -0.00272 -0.02227 -0.20781 -0.22850 3.04014 D2 0.03749 -0.00070 -0.00336 -0.05452 -0.05684 -0.01935 D3 0.02031 0.00127 0.00291 0.09861 0.10047 0.12078 D4 3.07234 0.00329 0.02182 0.25189 0.27214 -2.93870 D5 -2.63613 -0.00069 0.00276 -0.08916 -0.08660 -2.72273 D6 0.54305 -0.00121 -0.02915 -0.01309 -0.04234 0.50071 D7 0.41834 0.00125 0.02120 0.05946 0.08075 0.49909 D8 -2.68567 0.00073 -0.01072 0.13553 0.12501 -2.56065 D9 -3.13584 0.00072 0.03050 -0.07304 -0.04251 3.10484 D10 0.05036 -0.00060 -0.01737 -0.02859 -0.04589 0.00446 D11 0.04417 0.00021 -0.00198 0.00485 0.00281 0.04699 D12 -3.05282 -0.00111 -0.04984 0.04930 -0.00057 -3.05339 Item Value Threshold Converged? Maximum Force 0.007817 0.000450 NO RMS Force 0.001817 0.000300 NO Maximum Displacement 0.258890 0.001800 NO RMS Displacement 0.081794 0.001200 NO Predicted change in Energy=-1.029548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.994772 -0.586354 -0.187356 2 1 0 -9.673258 -0.429858 -1.216899 3 1 0 -11.037030 -0.363877 0.027030 4 6 0 -9.120320 -0.792629 0.798710 5 1 0 -9.505328 -0.845614 1.821987 6 6 0 -7.657138 -0.864805 0.674374 7 1 0 -7.129468 -1.417001 1.446976 8 6 0 -6.940940 -0.215681 -0.279364 9 1 0 -5.855673 -0.264648 -0.321731 10 1 0 -7.436010 0.411307 -1.016472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089872 0.000000 3 H 1.087088 1.847048 0.000000 4 C 1.333995 2.121326 2.110236 0.000000 5 H 2.084282 3.071788 2.408329 1.094594 0.000000 6 C 2.506919 2.798363 3.477593 1.470228 2.175590 7 H 3.401615 3.813339 4.288864 2.184852 2.472212 8 C 3.077622 2.896620 4.110206 2.498962 3.374697 9 H 4.153757 3.924612 5.194030 3.491715 4.272357 10 H 2.868801 2.398543 3.828466 2.753406 3.730787 6 7 8 9 10 6 C 0.000000 7 H 1.086402 0.000000 8 C 1.357910 2.111626 0.000000 9 H 2.144223 2.465522 1.087197 0.000000 10 H 2.129863 3.083059 1.086985 1.853927 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.540648 -0.485014 0.094200 2 1 0 -1.163961 -1.467987 0.376499 3 1 0 -2.574095 -0.447266 -0.240944 4 6 0 -0.726666 0.558605 -0.072638 5 1 0 -1.159411 1.490521 -0.449997 6 6 0 0.732436 0.572132 0.107379 7 1 0 1.187002 1.534031 0.327359 8 6 0 1.532253 -0.510082 -0.074345 9 1 0 2.612588 -0.456212 0.035069 10 1 0 1.113629 -1.466931 -0.375560 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0656419 5.6525618 4.5385435 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.5024372284 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.42D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002269 -0.001125 0.002840 Ang= 0.44 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383602. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.984347530 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0106 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 -0.001853847 0.013096957 -0.005053179 2 1 -0.000886119 -0.005492091 0.000317813 3 1 -0.000835811 -0.005464560 -0.000634373 4 6 0.002658165 0.001966901 0.009043892 5 1 0.000967013 -0.003477567 -0.002104577 6 6 0.008320446 0.011865026 -0.016241031 7 1 0.001191552 -0.002043795 0.000643711 8 6 -0.009425628 -0.008933678 0.014395804 9 1 -0.001027642 -0.001292182 0.000087397 10 1 0.000891870 -0.000225012 -0.000455458 ------------------------------------------------------------------- Cartesian Forces: Max 0.016241031 RMS 0.006408765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019890715 RMS 0.004298293 Search for a local minimum. Step number 11 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 5 6 8 7 9 11 10 DE= 1.70D-03 DEPred=-1.03D-03 R=-1.65D+00 Trust test=-1.65D+00 RLast= 4.21D-01 DXMaxT set to 1.78D-01 ITU= -1 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.74108. Iteration 1 RMS(Cart)= 0.06192222 RMS(Int)= 0.00486916 Iteration 2 RMS(Cart)= 0.00543596 RMS(Int)= 0.00087618 Iteration 3 RMS(Cart)= 0.00001700 RMS(Int)= 0.00087604 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05956 -0.00135 -0.00012 0.00000 -0.00012 2.05944 R2 2.05430 -0.00044 0.00213 0.00000 0.00213 2.05643 R3 2.52088 0.00664 0.00497 0.00000 0.00497 2.52586 R4 2.06848 -0.00214 -0.00264 0.00000 -0.00264 2.06584 R5 2.77833 0.00011 0.00052 0.00000 0.00052 2.77885 R6 2.05300 0.00208 0.00546 0.00000 0.00546 2.05846 R7 2.56608 -0.01989 -0.01631 0.00000 -0.01631 2.54976 R8 2.05450 -0.00097 0.00080 0.00000 0.00080 2.05531 R9 2.05410 -0.00023 0.00146 0.00000 0.00146 2.05556 A1 2.02611 0.00010 0.00552 0.00000 0.00833 2.03444 A2 2.12597 0.00060 -0.00062 0.00000 0.00219 2.12816 A3 2.11105 0.00105 0.00654 0.00000 0.00935 2.12040 A4 2.05775 0.00110 0.00443 0.00000 0.00517 2.06292 A5 2.21112 -0.00080 -0.00288 0.00000 -0.00215 2.20897 A6 2.01167 -0.00008 -0.00191 0.00000 -0.00118 2.01050 A7 2.03553 -0.00175 -0.01059 0.00000 -0.01054 2.02499 A8 2.16618 0.00424 0.02314 0.00000 0.02319 2.18938 A9 2.07863 -0.00238 -0.01087 0.00000 -0.01082 2.06781 A10 2.13215 -0.00176 -0.00684 0.00000 -0.00684 2.12531 A11 2.10808 0.00186 0.01330 0.00000 0.01330 2.12137 A12 2.04227 -0.00005 -0.00654 0.00000 -0.00654 2.03573 D1 3.04014 0.00645 0.16934 0.00000 0.16933 -3.07371 D2 -0.01935 0.00299 0.04212 0.00000 0.04217 0.02283 D3 0.12078 -0.00313 -0.07446 0.00000 -0.07451 0.04627 D4 -2.93870 -0.00659 -0.20168 0.00000 -0.20167 -3.14038 D5 -2.72273 0.00251 0.06418 0.00000 0.06422 -2.65851 D6 0.50071 0.00113 0.03138 0.00000 0.03143 0.53213 D7 0.49909 -0.00092 -0.05984 0.00000 -0.05989 0.43920 D8 -2.56065 -0.00230 -0.09264 0.00000 -0.09268 -2.65334 D9 3.10484 0.00164 0.03150 0.00000 0.03150 3.13634 D10 0.00446 0.00040 0.03401 0.00000 0.03401 0.03848 D11 0.04699 0.00019 -0.00209 0.00000 -0.00209 0.04490 D12 -3.05339 -0.00105 0.00042 0.00000 0.00042 -3.05297 Item Value Threshold Converged? Maximum Force 0.019891 0.000450 NO RMS Force 0.004298 0.000300 NO Maximum Displacement 0.191495 0.001800 NO RMS Displacement 0.061083 0.001200 NO Predicted change in Energy=-2.478439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.006076 -0.531267 -0.174310 2 1 0 -9.700095 -0.451585 -1.217241 3 1 0 -11.073646 -0.465211 0.026059 4 6 0 -9.121768 -0.724566 0.809154 5 1 0 -9.500944 -0.860101 1.825486 6 6 0 -7.661948 -0.829280 0.666537 7 1 0 -7.149346 -1.423432 1.422034 8 6 0 -6.921880 -0.212696 -0.278276 9 1 0 -5.841503 -0.328745 -0.325569 10 1 0 -7.372730 0.457724 -1.006620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089807 0.000000 3 H 1.088217 1.852733 0.000000 4 C 1.336625 2.124914 2.119040 0.000000 5 H 2.088654 3.076481 2.422244 1.093195 0.000000 6 C 2.508141 2.800949 3.490335 1.470502 2.173940 7 H 3.391928 3.796917 4.273998 2.180478 2.451556 8 C 3.102347 2.942312 4.170556 2.506795 3.390651 9 H 4.172237 3.962184 5.245720 3.493481 4.277953 10 H 2.933488 2.507555 3.951583 2.784596 3.779786 6 7 8 9 10 6 C 0.000000 7 H 1.089290 0.000000 8 C 1.349277 2.099685 0.000000 9 H 2.132799 2.441907 1.087621 0.000000 10 H 2.130606 3.080099 1.087756 1.851221 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548927 -0.492132 0.071979 2 1 0 -1.186861 -1.460802 0.415875 3 1 0 -2.619273 -0.407629 -0.105322 4 6 0 -0.728225 0.548536 -0.101301 5 1 0 -1.165293 1.509240 -0.386072 6 6 0 0.727945 0.559366 0.103218 7 1 0 1.165358 1.519452 0.374250 8 6 0 1.550186 -0.496384 -0.069586 9 1 0 2.622623 -0.419895 0.094566 10 1 0 1.177569 -1.456680 -0.419160 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4980877 5.5668010 4.5031409 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.3921242929 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.46D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000428 -0.000294 0.000874 Ang= 0.12 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001846 0.000822 -0.001962 Ang= -0.32 deg. Keep R1 ints in memory in canonical form, NReq=4383602. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.986278297 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0105 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 -0.002101649 0.000452005 -0.004278610 2 1 -0.000394052 -0.000062840 0.001588527 3 1 0.001498542 0.000401579 -0.000077252 4 6 0.001432963 -0.003168106 0.005059338 5 1 0.000533775 0.000658906 -0.001328795 6 6 0.005346908 0.007859359 -0.008582062 7 1 -0.000188689 -0.001075547 -0.000060531 8 6 -0.005009486 -0.003365202 0.007780659 9 1 -0.001207226 -0.000773749 0.000119278 10 1 0.000088914 -0.000926404 -0.000220552 ------------------------------------------------------------------- Cartesian Forces: Max 0.008582062 RMS 0.003333393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011052281 RMS 0.002141268 Search for a local minimum. Step number 12 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 5 6 8 7 9 11 10 12 ITU= 0 -1 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00241 0.00269 0.00568 0.02388 Eigenvalues --- 0.03598 0.03841 0.12265 0.15340 0.15907 Eigenvalues --- 0.15968 0.16076 0.16257 0.17041 0.19967 Eigenvalues --- 0.28388 0.35248 0.36595 0.36826 0.37109 Eigenvalues --- 0.37229 0.37233 0.37708 0.54281 RFO step: Lambda=-5.53129488D-04 EMin= 2.33502226D-03 Quartic linear search produced a step of -0.00112. Iteration 1 RMS(Cart)= 0.02635246 RMS(Int)= 0.00058712 Iteration 2 RMS(Cart)= 0.00064046 RMS(Int)= 0.00018152 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00018152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05944 -0.00163 0.00000 -0.00833 -0.00833 2.05110 R2 2.05643 -0.00146 0.00000 -0.00911 -0.00910 2.04733 R3 2.52586 0.00281 0.00000 0.00231 0.00231 2.52817 R4 2.06584 -0.00150 0.00000 -0.00694 -0.00694 2.05890 R5 2.77885 -0.00099 0.00000 -0.00591 -0.00590 2.77294 R6 2.05846 0.00046 0.00000 0.00078 0.00078 2.05924 R7 2.54976 -0.01105 -0.00001 -0.02831 -0.02832 2.52145 R8 2.05531 -0.00112 0.00000 -0.00484 -0.00484 2.05046 R9 2.05556 -0.00046 0.00000 -0.00243 -0.00242 2.05314 A1 2.03444 0.00014 0.00000 -0.00016 -0.00026 2.03418 A2 2.12816 0.00001 0.00000 0.00033 0.00023 2.12840 A3 2.12040 -0.00014 0.00000 -0.00064 -0.00074 2.11966 A4 2.06292 0.00089 0.00000 0.00659 0.00600 2.06893 A5 2.20897 -0.00181 0.00000 -0.01489 -0.01548 2.19349 A6 2.01050 0.00094 0.00000 0.01067 0.01008 2.02057 A7 2.02499 -0.00083 0.00000 -0.01005 -0.01005 2.01494 A8 2.18938 0.00095 0.00001 0.00590 0.00591 2.19529 A9 2.06781 -0.00009 0.00000 0.00412 0.00412 2.07193 A10 2.12531 -0.00082 0.00000 -0.00532 -0.00540 2.11991 A11 2.12137 0.00046 0.00001 0.00816 0.00809 2.12947 A12 2.03573 0.00041 0.00000 -0.00202 -0.00210 2.03363 D1 -3.07371 -0.00035 0.00007 0.01959 0.01968 -3.05403 D2 0.02283 0.00024 0.00002 0.08700 0.08698 0.10981 D3 0.04627 0.00015 -0.00003 -0.00720 -0.00719 0.03907 D4 -3.14038 0.00074 -0.00008 0.06021 0.06010 -3.08027 D5 -2.65851 0.00012 0.00003 -0.02297 -0.02297 -2.68148 D6 0.53213 -0.00063 0.00001 -0.02247 -0.02248 0.50965 D7 0.43920 0.00070 -0.00002 0.04261 0.04261 0.48181 D8 -2.65334 -0.00005 -0.00004 0.04311 0.04310 -2.61024 D9 3.13634 0.00095 0.00001 0.03183 0.03184 -3.11500 D10 0.03848 -0.00035 0.00001 0.00886 0.00887 0.04735 D11 0.04490 0.00020 0.00000 0.03270 0.03270 0.07760 D12 -3.05297 -0.00110 0.00000 0.00973 0.00973 -3.04324 Item Value Threshold Converged? Maximum Force 0.011052 0.000450 NO RMS Force 0.002141 0.000300 NO Maximum Displacement 0.083317 0.001800 NO RMS Displacement 0.026392 0.001200 NO Predicted change in Energy=-2.815664D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.995084 -0.530836 -0.177234 2 1 0 -9.689261 -0.495674 -1.218061 3 1 0 -11.055301 -0.426500 0.019762 4 6 0 -9.119421 -0.746251 0.811021 5 1 0 -9.497350 -0.853179 1.827287 6 6 0 -7.662161 -0.829119 0.660277 7 1 0 -7.146739 -1.425335 1.412818 8 6 0 -6.937148 -0.203550 -0.268893 9 1 0 -5.861802 -0.334351 -0.331135 10 1 0 -7.385669 0.475636 -0.988587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085396 0.000000 3 H 1.083399 1.844738 0.000000 4 C 1.337848 2.122423 2.115647 0.000000 5 H 2.090395 3.072261 2.424131 1.089524 0.000000 6 C 2.496584 2.783608 3.476458 1.467378 2.174951 7 H 3.382523 3.774945 4.267919 2.171356 2.454489 8 C 3.076766 2.925813 4.134273 2.494605 3.372035 9 H 4.140810 3.932188 5.206155 3.476530 4.259716 10 H 2.912100 2.510505 3.911114 2.781634 3.762192 6 7 8 9 10 6 C 0.000000 7 H 1.089702 0.000000 8 C 1.334293 2.089220 0.000000 9 H 2.113997 2.425424 1.085058 0.000000 10 H 2.120751 3.072055 1.086473 1.846752 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538018 -0.493290 0.069831 2 1 0 -1.180968 -1.441107 0.460014 3 1 0 -2.597897 -0.426213 -0.144435 4 6 0 -0.725967 0.558030 -0.088717 5 1 0 -1.158197 1.506455 -0.406095 6 6 0 0.728841 0.552267 0.102849 7 1 0 1.169336 1.511641 0.373062 8 6 0 1.535245 -0.495458 -0.076941 9 1 0 2.602084 -0.427483 0.109031 10 1 0 1.165040 -1.452582 -0.433713 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4872676 5.6409693 4.5558086 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.8278593511 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.35D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000246 -0.000224 0.000700 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383602. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.986246346 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0101 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 -0.000662319 -0.002808618 -0.000818055 2 1 0.000924260 0.001773423 -0.000992966 3 1 -0.002035065 -0.000408267 0.000386771 4 6 0.000194871 0.003775216 0.000691323 5 1 -0.000151300 -0.000058226 0.000742678 6 6 -0.002466386 -0.003028498 0.004812236 7 1 0.000720414 -0.001589358 -0.000678857 8 6 0.003163752 0.002584761 -0.003637560 9 1 0.000988137 0.000314464 0.000385486 10 1 -0.000676364 -0.000554896 -0.000891057 ------------------------------------------------------------------- Cartesian Forces: Max 0.004812236 RMS 0.001900956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005874333 RMS 0.001375723 Search for a local minimum. Step number 13 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 5 6 8 7 9 11 10 13 12 DE= 3.20D-05 DEPred=-2.82D-04 R=-1.13D-01 Trust test=-1.13D-01 RLast= 1.42D-01 DXMaxT set to 8.92D-02 ITU= -1 0 -1 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52426. Iteration 1 RMS(Cart)= 0.01383095 RMS(Int)= 0.00015657 Iteration 2 RMS(Cart)= 0.00017811 RMS(Int)= 0.00004553 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05110 0.00127 0.00437 0.00000 0.00437 2.05547 R2 2.04733 0.00202 0.00477 0.00000 0.00477 2.05210 R3 2.52817 0.00198 -0.00121 0.00000 -0.00121 2.52696 R4 2.05890 0.00075 0.00364 0.00000 0.00364 2.06254 R5 2.77294 0.00185 0.00310 0.00000 0.00310 2.77604 R6 2.05924 0.00074 -0.00041 0.00000 -0.00041 2.05883 R7 2.52145 0.00587 0.01485 0.00000 0.01485 2.53629 R8 2.05046 0.00092 0.00254 0.00000 0.00254 2.05300 R9 2.05314 0.00052 0.00127 0.00000 0.00127 2.05441 A1 2.03418 0.00028 0.00013 0.00000 0.00016 2.03434 A2 2.12840 -0.00034 -0.00012 0.00000 -0.00010 2.12830 A3 2.11966 0.00010 0.00039 0.00000 0.00041 2.12007 A4 2.06893 -0.00011 -0.00315 0.00000 -0.00300 2.06593 A5 2.19349 0.00045 0.00812 0.00000 0.00826 2.20175 A6 2.02057 -0.00032 -0.00528 0.00000 -0.00513 2.01544 A7 2.01494 0.00068 0.00527 0.00000 0.00527 2.02021 A8 2.19529 -0.00017 -0.00310 0.00000 -0.00310 2.19219 A9 2.07193 -0.00048 -0.00216 0.00000 -0.00216 2.06977 A10 2.11991 0.00013 0.00283 0.00000 0.00285 2.12276 A11 2.12947 -0.00041 -0.00424 0.00000 -0.00423 2.12524 A12 2.03363 0.00028 0.00110 0.00000 0.00112 2.03475 D1 -3.05403 -0.00101 -0.01032 0.00000 -0.01033 -3.06435 D2 0.10981 -0.00212 -0.04560 0.00000 -0.04560 0.06422 D3 0.03907 0.00002 0.00377 0.00000 0.00377 0.04284 D4 -3.08027 -0.00109 -0.03151 0.00000 -0.03150 -3.11178 D5 -2.68148 0.00092 0.01204 0.00000 0.01205 -2.66943 D6 0.50965 0.00027 0.01179 0.00000 0.01179 0.52144 D7 0.48181 -0.00016 -0.02234 0.00000 -0.02235 0.45946 D8 -2.61024 -0.00081 -0.02259 0.00000 -0.02260 -2.63284 D9 -3.11500 -0.00019 -0.01669 0.00000 -0.01669 -3.13169 D10 0.04735 -0.00059 -0.00465 0.00000 -0.00465 0.04270 D11 0.07760 -0.00089 -0.01714 0.00000 -0.01714 0.06046 D12 -3.04324 -0.00129 -0.00510 0.00000 -0.00510 -3.04834 Item Value Threshold Converged? Maximum Force 0.005874 0.000450 NO RMS Force 0.001376 0.000300 NO Maximum Displacement 0.043541 0.001800 NO RMS Displacement 0.013849 0.001200 NO Predicted change in Energy=-1.357862D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.000968 -0.531081 -0.175662 2 1 0 -9.694729 -0.472633 -1.217733 3 1 0 -11.065216 -0.446825 0.023110 4 6 0 -9.120662 -0.734852 0.810067 5 1 0 -9.499241 -0.856742 1.826472 6 6 0 -7.662024 -0.829227 0.663518 7 1 0 -7.148091 -1.424413 1.417579 8 6 0 -6.929111 -0.208296 -0.273843 9 1 0 -5.851082 -0.331452 -0.328193 10 1 0 -7.378812 0.466362 -0.998061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087708 0.000000 3 H 1.085925 1.848943 0.000000 4 C 1.337207 2.123742 2.117439 0.000000 5 H 2.089576 3.074563 2.423309 1.091448 0.000000 6 C 2.502753 2.792518 3.483973 1.469016 2.174530 7 H 3.387531 3.786306 4.271309 2.176144 2.453028 8 C 3.090329 2.934185 4.153605 2.501003 3.381918 9 H 4.157484 3.947764 5.227228 3.485473 4.269376 10 H 2.923515 2.508673 3.932719 2.783215 3.771580 6 7 8 9 10 6 C 0.000000 7 H 1.089486 0.000000 8 C 1.342149 2.094707 0.000000 9 H 2.123860 2.434032 1.086402 0.000000 10 H 2.125937 3.076293 1.087146 1.849105 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543837 -0.492679 0.070943 2 1 0 -1.183771 -1.451580 0.436962 3 1 0 -2.609404 -0.416434 -0.123960 4 6 0 -0.727155 0.553034 -0.095304 5 1 0 -1.161963 1.508023 -0.395634 6 6 0 0.728399 0.555979 0.103094 7 1 0 1.167246 1.515716 0.373830 8 6 0 1.543130 -0.495933 -0.073134 9 1 0 2.612958 -0.423417 0.101445 10 1 0 1.171718 -1.454714 -0.426233 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4946055 5.6015007 4.5278025 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.5975753779 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.41D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000140 -0.000108 0.000328 Ang= -0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000105 0.000116 -0.000373 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4383602. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.986410545 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0103 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 -0.001371504 -0.001106459 -0.002625815 2 1 0.000211759 0.000835525 0.000386200 3 1 -0.000159381 -0.000010528 0.000142180 4 6 0.000822963 0.000152015 0.002962657 5 1 0.000213254 0.000304846 -0.000361816 6 6 0.001689325 0.002816174 -0.002323645 7 1 0.000237863 -0.001318337 -0.000354396 8 6 -0.001195871 -0.000666169 0.002467180 9 1 -0.000174721 -0.000254862 0.000245819 10 1 -0.000273687 -0.000752204 -0.000538365 ------------------------------------------------------------------- Cartesian Forces: Max 0.002962657 RMS 0.001262755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003189584 RMS 0.000812105 Search for a local minimum. Step number 14 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 5 6 8 7 9 11 10 13 12 14 ITU= 0 -1 0 -1 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00262 0.00286 0.01775 0.02477 Eigenvalues --- 0.03566 0.03840 0.12002 0.15319 0.15872 Eigenvalues --- 0.15990 0.16154 0.16328 0.16733 0.19780 Eigenvalues --- 0.28337 0.33697 0.36278 0.36766 0.37194 Eigenvalues --- 0.37226 0.37233 0.38082 0.57869 RFO step: Lambda=-2.68960604D-04 EMin= 2.28041773D-03 Quartic linear search produced a step of -0.00079. Iteration 1 RMS(Cart)= 0.02179448 RMS(Int)= 0.00055248 Iteration 2 RMS(Cart)= 0.00072045 RMS(Int)= 0.00010652 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00010651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05547 -0.00026 0.00000 -0.00220 -0.00219 2.05328 R2 2.05210 0.00018 0.00000 -0.00131 -0.00131 2.05079 R3 2.52696 0.00237 0.00000 0.01451 0.01451 2.54146 R4 2.06254 -0.00045 0.00000 -0.00252 -0.00252 2.06002 R5 2.77604 0.00034 0.00000 0.00071 0.00072 2.77675 R6 2.05883 0.00059 0.00000 0.00131 0.00131 2.06014 R7 2.53629 -0.00319 0.00001 -0.01922 -0.01921 2.51709 R8 2.05300 -0.00016 0.00000 -0.00139 -0.00139 2.05161 R9 2.05441 0.00001 0.00000 -0.00063 -0.00063 2.05378 A1 2.03434 0.00021 0.00000 0.00086 0.00059 2.03493 A2 2.12830 -0.00017 0.00000 0.00000 -0.00027 2.12802 A3 2.12007 -0.00002 0.00000 0.00039 0.00012 2.12018 A4 2.06593 0.00043 0.00000 0.00309 0.00302 2.06895 A5 2.20175 -0.00078 0.00001 -0.00518 -0.00525 2.19650 A6 2.01544 0.00034 0.00000 0.00185 0.00178 2.01722 A7 2.02021 -0.00012 0.00000 -0.00048 -0.00051 2.01970 A8 2.19219 0.00042 0.00000 0.00021 0.00017 2.19235 A9 2.06977 -0.00027 0.00000 -0.00040 -0.00044 2.06933 A10 2.12276 -0.00038 0.00000 -0.00389 -0.00410 2.11866 A11 2.12524 0.00005 0.00000 0.00253 0.00232 2.12756 A12 2.03475 0.00035 0.00000 0.00240 0.00220 2.03695 D1 -3.06435 -0.00067 -0.00001 -0.06498 -0.06499 -3.12934 D2 0.06422 -0.00087 -0.00003 -0.08803 -0.08806 -0.02385 D3 0.04284 0.00009 0.00000 -0.01982 -0.01981 0.02303 D4 -3.11178 -0.00012 -0.00002 -0.04286 -0.04289 3.12852 D5 -2.66943 0.00050 0.00001 0.02334 0.02335 -2.64609 D6 0.52144 -0.00020 0.00001 0.03980 0.03980 0.56124 D7 0.45946 0.00029 -0.00002 0.00089 0.00088 0.46035 D8 -2.63284 -0.00041 -0.00002 0.01735 0.01734 -2.61551 D9 -3.13169 0.00041 -0.00001 -0.00126 -0.00127 -3.13296 D10 0.04270 -0.00046 0.00000 -0.04042 -0.04042 0.00228 D11 0.06046 -0.00031 -0.00001 0.01562 0.01561 0.07607 D12 -3.04834 -0.00119 0.00000 -0.02354 -0.02354 -3.07188 Item Value Threshold Converged? Maximum Force 0.003190 0.000450 NO RMS Force 0.000812 0.000300 NO Maximum Displacement 0.080486 0.001800 NO RMS Displacement 0.021827 0.001200 NO Predicted change in Energy=-1.369632D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.004109 -0.539902 -0.179524 2 1 0 -9.692377 -0.430042 -1.214579 3 1 0 -11.070233 -0.483798 0.015311 4 6 0 -9.117273 -0.723973 0.814637 5 1 0 -9.491711 -0.839291 1.831911 6 6 0 -7.659938 -0.829568 0.659259 7 1 0 -7.145922 -1.427180 1.412344 8 6 0 -6.931463 -0.207221 -0.266048 9 1 0 -5.855623 -0.341277 -0.323253 10 1 0 -7.381289 0.453093 -1.002803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086548 0.000000 3 H 1.085232 1.847704 0.000000 4 C 1.344885 2.129520 2.123831 0.000000 5 H 2.097154 3.080399 2.432724 1.090115 0.000000 6 C 2.506512 2.793152 3.487742 1.469394 2.174995 7 H 3.389769 3.792023 4.271052 2.176690 2.454460 8 C 3.091815 2.927799 4.157533 2.492525 3.369840 9 H 4.155724 3.939927 5.227533 3.475573 4.256041 10 H 2.922843 2.483124 3.939877 2.775286 3.762944 6 7 8 9 10 6 C 0.000000 7 H 1.090178 0.000000 8 C 1.331985 2.085975 0.000000 9 H 2.111707 2.419990 1.085668 0.000000 10 H 2.117856 3.069814 1.086815 1.849451 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548945 -0.488903 0.077595 2 1 0 -1.184001 -1.463386 0.390299 3 1 0 -2.617470 -0.401409 -0.090718 4 6 0 -0.721464 0.555474 -0.104798 5 1 0 -1.148450 1.511565 -0.407986 6 6 0 0.732307 0.549132 0.108812 7 1 0 1.173882 1.506431 0.386444 8 6 0 1.539000 -0.494385 -0.076935 9 1 0 2.606153 -0.424523 0.110090 10 1 0 1.164502 -1.456588 -0.416172 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5749445 5.6012618 4.5330398 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6609345692 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.46D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000939 0.000021 0.001528 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383602. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.986218272 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0102 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 0.004575529 0.000790424 0.005271655 2 1 0.000295268 -0.001930610 -0.000562488 3 1 -0.000467207 0.001005851 0.000524989 4 6 -0.005158974 -0.001204838 -0.005033222 5 1 -0.000469747 -0.001188529 -0.000098740 6 6 -0.003804459 0.000890510 0.006852520 7 1 -0.000291717 -0.001125788 -0.000331650 8 6 0.004776430 0.002036164 -0.006334404 9 1 0.000526935 0.000287470 -0.000181708 10 1 0.000017943 0.000439345 -0.000106952 ------------------------------------------------------------------- Cartesian Forces: Max 0.006852520 RMS 0.002836662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008804507 RMS 0.002054768 Search for a local minimum. Step number 15 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 5 6 8 7 9 11 10 13 12 15 14 DE= 1.92D-04 DEPred=-1.37D-04 R=-1.40D+00 Trust test=-1.40D+00 RLast= 1.40D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70825. Iteration 1 RMS(Cart)= 0.01547633 RMS(Int)= 0.00027254 Iteration 2 RMS(Cart)= 0.00036168 RMS(Int)= 0.00002202 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00002201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05328 0.00043 0.00155 0.00000 0.00155 2.05483 R2 2.05079 0.00060 0.00093 0.00000 0.00093 2.05172 R3 2.54146 -0.00679 -0.01028 0.00000 -0.01028 2.53119 R4 2.06002 0.00019 0.00178 0.00000 0.00178 2.06180 R5 2.77675 0.00104 -0.00051 0.00000 -0.00051 2.77625 R6 2.06014 0.00025 -0.00093 0.00000 -0.00093 2.05921 R7 2.51709 0.00880 0.01360 0.00000 0.01360 2.53069 R8 2.05161 0.00050 0.00098 0.00000 0.00098 2.05260 R9 2.05378 0.00033 0.00044 0.00000 0.00044 2.05423 A1 2.03493 0.00043 -0.00042 0.00000 -0.00036 2.03457 A2 2.12802 -0.00022 0.00019 0.00000 0.00025 2.12828 A3 2.12018 -0.00020 -0.00008 0.00000 -0.00002 2.12016 A4 2.06895 -0.00040 -0.00214 0.00000 -0.00212 2.06682 A5 2.19650 0.00006 0.00372 0.00000 0.00373 2.20024 A6 2.01722 0.00034 -0.00126 0.00000 -0.00125 2.01597 A7 2.01970 -0.00097 0.00036 0.00000 0.00037 2.02007 A8 2.19235 0.00129 -0.00012 0.00000 -0.00011 2.19224 A9 2.06933 -0.00026 0.00031 0.00000 0.00032 2.06965 A10 2.11866 0.00038 0.00290 0.00000 0.00294 2.12161 A11 2.12756 -0.00005 -0.00164 0.00000 -0.00160 2.12596 A12 2.03695 -0.00032 -0.00155 0.00000 -0.00151 2.03543 D1 -3.12934 0.00160 0.04603 0.00000 0.04603 -3.08331 D2 -0.02385 0.00182 0.06237 0.00000 0.06237 0.03852 D3 0.02303 0.00079 0.01403 0.00000 0.01403 0.03706 D4 3.12852 0.00100 0.03037 0.00000 0.03037 -3.12429 D5 -2.64609 0.00044 -0.01653 0.00000 -0.01653 -2.66262 D6 0.56124 -0.00065 -0.02819 0.00000 -0.02819 0.53305 D7 0.46035 0.00064 -0.00063 0.00000 -0.00063 0.45972 D8 -2.61551 -0.00046 -0.01228 0.00000 -0.01228 -2.62779 D9 -3.13296 0.00039 0.00090 0.00000 0.00090 -3.13206 D10 0.00228 0.00079 0.02863 0.00000 0.02863 0.03091 D11 0.07607 -0.00071 -0.01106 0.00000 -0.01106 0.06501 D12 -3.07188 -0.00031 0.01667 0.00000 0.01667 -3.05521 Item Value Threshold Converged? Maximum Force 0.008805 0.000450 NO RMS Force 0.002055 0.000300 NO Maximum Displacement 0.057021 0.001800 NO RMS Displacement 0.015469 0.001200 NO Predicted change in Energy=-3.945076D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.001913 -0.533633 -0.176734 2 1 0 -9.693693 -0.460216 -1.216918 3 1 0 -11.066800 -0.457540 0.020800 4 6 0 -9.119687 -0.731707 0.811479 5 1 0 -9.497041 -0.851670 1.828151 6 6 0 -7.661420 -0.829354 0.662298 7 1 0 -7.147426 -1.425242 1.416053 8 6 0 -6.929853 -0.207991 -0.271581 9 1 0 -5.852450 -0.334294 -0.326830 10 1 0 -7.379655 0.462487 -0.999463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087370 0.000000 3 H 1.085723 1.848614 0.000000 4 C 1.339447 2.125461 2.119337 0.000000 5 H 2.091795 3.076419 2.426108 1.091059 0.000000 6 C 2.503863 2.792462 3.485165 1.469126 2.174676 7 H 3.388219 3.787781 4.271378 2.176308 2.453467 8 C 3.090726 2.931908 4.154767 2.498534 3.378410 9 H 4.156959 3.945030 5.227378 3.482603 4.265521 10 H 2.923247 2.500687 3.934771 2.780885 3.769050 6 7 8 9 10 6 C 0.000000 7 H 1.089688 0.000000 8 C 1.339183 2.092163 0.000000 9 H 2.120338 2.429973 1.086188 0.000000 10 H 2.123604 3.074438 1.087049 1.849230 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.545325 -0.491589 0.072874 2 1 0 -1.183426 -1.455180 0.423437 3 1 0 -2.611845 -0.412172 -0.114269 4 6 0 -0.725512 0.553785 -0.098057 5 1 0 -1.158049 1.509099 -0.399217 6 6 0 0.729545 0.554009 0.104775 7 1 0 1.169215 1.513027 0.377526 8 6 0 1.541893 -0.495489 -0.074269 9 1 0 2.610965 -0.423791 0.103915 10 1 0 1.169536 -1.455274 -0.423324 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5174882 5.6016089 4.5293326 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6159226234 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.42D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000282 0.000000 0.000440 Ang= -0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000658 -0.000021 -0.001087 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=4383602. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.986449789 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0103 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 0.000427813 -0.000577642 -0.000293104 2 1 0.000210066 0.000015968 0.000134875 3 1 -0.000238869 0.000288112 0.000251870 4 6 -0.000965459 -0.000209436 0.000582678 5 1 0.000011198 -0.000130581 -0.000294324 6 6 0.000128603 0.002296093 0.000306236 7 1 0.000084502 -0.001260415 -0.000349913 8 6 0.000502400 0.000084144 -0.000051356 9 1 0.000026202 -0.000097685 0.000122337 10 1 -0.000186456 -0.000408557 -0.000409300 ------------------------------------------------------------------- Cartesian Forces: Max 0.002296093 RMS 0.000578650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000932959 RMS 0.000357436 Search for a local minimum. Step number 16 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 5 6 8 7 9 11 10 13 12 15 14 16 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00265 0.00603 0.02309 0.02856 Eigenvalues --- 0.03806 0.03847 0.12104 0.15298 0.15881 Eigenvalues --- 0.16000 0.16128 0.16323 0.17045 0.19709 Eigenvalues --- 0.28133 0.35819 0.36687 0.37058 0.37172 Eigenvalues --- 0.37227 0.37238 0.51418 0.59316 RFO step: Lambda=-1.32512857D-04 EMin= 2.22724561D-03 Quartic linear search produced a step of -0.00021. Iteration 1 RMS(Cart)= 0.01489974 RMS(Int)= 0.00037215 Iteration 2 RMS(Cart)= 0.00050397 RMS(Int)= 0.00017904 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05483 -0.00007 0.00000 0.00183 0.00183 2.05666 R2 2.05172 0.00030 0.00000 0.00351 0.00351 2.05523 R3 2.53119 -0.00037 0.00000 0.00929 0.00929 2.54048 R4 2.06180 -0.00026 0.00000 0.00061 0.00061 2.06242 R5 2.77625 0.00055 0.00000 0.00448 0.00448 2.78073 R6 2.05921 0.00049 0.00000 0.00182 0.00182 2.06103 R7 2.53069 0.00023 0.00000 -0.00516 -0.00516 2.52553 R8 2.05260 0.00003 0.00000 0.00093 0.00093 2.05353 R9 2.05423 0.00010 0.00000 0.00095 0.00095 2.05517 A1 2.03457 0.00028 0.00000 0.00165 0.00151 2.03608 A2 2.12828 -0.00021 0.00000 -0.00082 -0.00096 2.12732 A3 2.12016 -0.00006 0.00000 -0.00028 -0.00042 2.11974 A4 2.06682 0.00019 0.00000 -0.00006 -0.00013 2.06669 A5 2.20024 -0.00054 0.00000 0.00206 0.00200 2.20223 A6 2.01597 0.00035 0.00000 -0.00235 -0.00241 2.01356 A7 2.02007 -0.00036 0.00000 0.00352 0.00297 2.02304 A8 2.19224 0.00067 0.00000 0.00185 0.00130 2.19355 A9 2.06965 -0.00027 0.00000 -0.00254 -0.00309 2.06657 A10 2.12161 -0.00016 0.00000 -0.00192 -0.00206 2.11954 A11 2.12596 0.00001 0.00000 -0.00203 -0.00217 2.12379 A12 2.03543 0.00016 0.00000 0.00339 0.00325 2.03868 D1 -3.08331 0.00000 0.00000 0.01841 0.01842 -3.06489 D2 0.03852 -0.00008 0.00001 -0.00410 -0.00410 0.03443 D3 0.03706 0.00029 0.00000 0.05077 0.05078 0.08783 D4 -3.12429 0.00021 0.00000 0.02826 0.02826 -3.09603 D5 -2.66262 0.00048 0.00000 0.06107 0.06111 -2.60151 D6 0.53305 -0.00033 0.00000 -0.00167 -0.00173 0.53133 D7 0.45972 0.00039 0.00000 0.03916 0.03921 0.49893 D8 -2.62779 -0.00042 0.00000 -0.02358 -0.02362 -2.65141 D9 -3.13206 0.00041 0.00000 -0.00208 -0.00213 -3.13419 D10 0.03091 -0.00010 0.00000 0.03009 0.03004 0.06095 D11 0.06501 -0.00042 0.00000 -0.06661 -0.06656 -0.00155 D12 -3.05521 -0.00093 0.00000 -0.03444 -0.03439 -3.08960 Item Value Threshold Converged? Maximum Force 0.000933 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.040553 0.001800 NO RMS Displacement 0.014859 0.001200 NO Predicted change in Energy=-6.703918D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.006339 -0.543652 -0.179250 2 1 0 -9.697392 -0.481676 -1.220976 3 1 0 -11.070694 -0.443936 0.020831 4 6 0 -9.119331 -0.721821 0.815129 5 1 0 -9.496871 -0.848818 1.831227 6 6 0 -7.658023 -0.814680 0.669329 7 1 0 -7.145402 -1.443971 1.397846 8 6 0 -6.928463 -0.208311 -0.272038 9 1 0 -5.849738 -0.330663 -0.319567 10 1 0 -7.377684 0.468367 -0.995277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088340 0.000000 3 H 1.087579 1.851883 0.000000 4 C 1.344365 2.130153 2.125076 0.000000 5 H 2.096354 3.080738 2.432772 1.091384 0.000000 6 C 2.511600 2.800567 3.493470 1.471497 2.175438 7 H 3.388623 3.781123 4.278336 2.181159 2.464027 8 C 3.097481 2.939758 4.159251 2.499105 3.380930 9 H 4.164419 3.954716 5.233267 3.482927 4.265674 10 H 2.932561 2.516856 3.937397 2.779829 3.770285 6 7 8 9 10 6 C 0.000000 7 H 1.090652 0.000000 8 C 1.336455 2.088643 0.000000 9 H 2.117093 2.422335 1.086681 0.000000 10 H 2.120310 3.072137 1.087551 1.851931 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551079 -0.489595 0.079330 2 1 0 -1.190715 -1.452947 0.435102 3 1 0 -2.615281 -0.414442 -0.131986 4 6 0 -0.724179 0.554509 -0.103425 5 1 0 -1.155796 1.514450 -0.392109 6 6 0 0.733672 0.553359 0.096509 7 1 0 1.171509 1.499419 0.417121 8 6 0 1.542713 -0.497022 -0.071612 9 1 0 2.612726 -0.421936 0.102485 10 1 0 1.170797 -1.452052 -0.435430 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5125920 5.5773660 4.5173111 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4942684589 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.45D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000404 0.000079 0.000700 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383602. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.986332621 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0104 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 0.003735343 0.000987309 0.003522847 2 1 0.000047902 0.000232419 0.000842248 3 1 0.000910447 -0.001281282 -0.000046858 4 6 -0.003155258 -0.001031321 -0.002657671 5 1 -0.000113511 0.001211127 -0.000383493 6 6 -0.002822945 -0.003610501 -0.000536575 7 1 -0.000474322 0.000845218 0.000974367 8 6 0.002036123 0.003716879 -0.000674439 9 1 -0.000444542 -0.000657131 -0.000797094 10 1 0.000280762 -0.000412715 -0.000243333 ------------------------------------------------------------------- Cartesian Forces: Max 0.003735343 RMS 0.001764995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006298903 RMS 0.001406559 Search for a local minimum. Step number 17 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 5 6 8 7 9 11 10 13 12 15 14 17 16 DE= 1.17D-04 DEPred=-6.70D-05 R=-1.75D+00 Trust test=-1.75D+00 RLast= 1.28D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73481. Iteration 1 RMS(Cart)= 0.01089198 RMS(Int)= 0.00017917 Iteration 2 RMS(Cart)= 0.00027211 RMS(Int)= 0.00003487 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05666 -0.00078 -0.00135 0.00000 -0.00135 2.05532 R2 2.05523 -0.00102 -0.00258 0.00000 -0.00258 2.05265 R3 2.54048 -0.00630 -0.00683 0.00000 -0.00683 2.53365 R4 2.06242 -0.00046 -0.00045 0.00000 -0.00045 2.06197 R5 2.78073 -0.00128 -0.00329 0.00000 -0.00329 2.77743 R6 2.06103 -0.00006 -0.00134 0.00000 -0.00134 2.05970 R7 2.52553 0.00343 0.00379 0.00000 0.00379 2.52932 R8 2.05353 -0.00033 -0.00069 0.00000 -0.00069 2.05284 R9 2.05517 -0.00021 -0.00070 0.00000 -0.00070 2.05448 A1 2.03608 0.00034 -0.00111 0.00000 -0.00108 2.03500 A2 2.12732 -0.00018 0.00070 0.00000 0.00073 2.12805 A3 2.11974 -0.00015 0.00031 0.00000 0.00034 2.12008 A4 2.06669 0.00032 0.00010 0.00000 0.00011 2.06680 A5 2.20223 -0.00134 -0.00147 0.00000 -0.00145 2.20078 A6 2.01356 0.00104 0.00177 0.00000 0.00179 2.01534 A7 2.02304 -0.00079 -0.00218 0.00000 -0.00208 2.02096 A8 2.19355 0.00022 -0.00096 0.00000 -0.00085 2.19270 A9 2.06657 0.00058 0.00227 0.00000 0.00238 2.06894 A10 2.11954 0.00013 0.00152 0.00000 0.00154 2.12109 A11 2.12379 0.00026 0.00159 0.00000 0.00162 2.12541 A12 2.03868 -0.00034 -0.00239 0.00000 -0.00236 2.03632 D1 -3.06489 -0.00049 -0.01354 0.00000 -0.01354 -3.07843 D2 0.03443 -0.00005 0.00301 0.00000 0.00301 0.03744 D3 0.08783 -0.00125 -0.03731 0.00000 -0.03731 0.05052 D4 -3.09603 -0.00081 -0.02076 0.00000 -0.02076 -3.11679 D5 -2.60151 -0.00065 -0.04490 0.00000 -0.04491 -2.64643 D6 0.53133 0.00011 0.00127 0.00000 0.00128 0.53261 D7 0.49893 -0.00023 -0.02881 0.00000 -0.02883 0.47011 D8 -2.65141 0.00053 0.01736 0.00000 0.01737 -2.63404 D9 -3.13419 0.00054 0.00156 0.00000 0.00157 -3.13262 D10 0.06095 -0.00076 -0.02207 0.00000 -0.02206 0.03888 D11 -0.00155 0.00131 0.04891 0.00000 0.04890 0.04735 D12 -3.08960 0.00001 0.02527 0.00000 0.02526 -3.06434 Item Value Threshold Converged? Maximum Force 0.006299 0.000450 NO RMS Force 0.001407 0.000300 NO Maximum Displacement 0.029827 0.001800 NO RMS Displacement 0.010912 0.001200 NO Predicted change in Energy=-1.746722D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.003146 -0.536290 -0.177430 2 1 0 -9.694794 -0.465892 -1.218052 3 1 0 -11.067925 -0.453982 0.020902 4 6 0 -9.119612 -0.729078 0.812426 5 1 0 -9.497023 -0.850915 1.828947 6 6 0 -7.660535 -0.825424 0.664130 7 1 0 -7.146810 -1.430243 1.411295 8 6 0 -6.929419 -0.208056 -0.271713 9 1 0 -5.851661 -0.333362 -0.324861 10 1 0 -7.379012 0.464083 -0.998390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087627 0.000000 3 H 1.086215 1.849497 0.000000 4 C 1.340751 2.126721 2.120875 0.000000 5 H 2.093012 3.077590 2.427822 1.091145 0.000000 6 C 2.505922 2.794651 3.487408 1.469755 2.174887 7 H 3.388489 3.786246 4.273338 2.177665 2.456329 8 C 3.092641 2.934167 4.156120 2.498753 3.379146 9 H 4.159056 3.947787 5.229102 3.482746 4.265608 10 H 2.925885 2.505185 3.935718 2.780715 3.769486 6 7 8 9 10 6 C 0.000000 7 H 1.089944 0.000000 8 C 1.338460 2.091296 0.000000 9 H 2.119493 2.427920 1.086319 0.000000 10 H 2.122747 3.073918 1.087182 1.849963 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546904 -0.491059 0.074593 2 1 0 -1.185469 -1.454611 0.426539 3 1 0 -2.612856 -0.412675 -0.118964 4 6 0 -0.725175 0.553964 -0.099483 5 1 0 -1.157470 1.510520 -0.397341 6 6 0 0.730626 0.553795 0.102563 7 1 0 1.169913 1.509568 0.388050 8 6 0 1.542183 -0.495886 -0.073559 9 1 0 2.611498 -0.423227 0.103568 10 1 0 1.169997 -1.454454 -0.426533 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5172786 5.5948188 4.5259049 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.5825393727 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.43D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000103 0.000022 0.000185 Ang= -0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000302 -0.000057 -0.000515 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=4383602. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.986467363 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0103 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 0.001315226 -0.000181495 0.000739514 2 1 0.000167110 0.000071371 0.000325068 3 1 0.000074526 -0.000124677 0.000167017 4 6 -0.001552855 -0.000412194 -0.000293504 5 1 -0.000017229 0.000226486 -0.000319246 6 6 -0.000634794 0.000730658 0.000079452 7 1 -0.000079719 -0.000694315 -0.000014712 8 6 0.000893262 0.001038942 -0.000201349 9 1 -0.000102228 -0.000244131 -0.000119883 10 1 -0.000063300 -0.000410645 -0.000362357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001552855 RMS 0.000549431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001968672 RMS 0.000485975 Search for a local minimum. Step number 18 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 5 6 8 7 9 11 10 13 12 15 14 17 16 18 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00290 0.02261 0.02564 0.02950 Eigenvalues --- 0.03795 0.03944 0.11777 0.15136 0.15891 Eigenvalues --- 0.16017 0.16123 0.16518 0.16964 0.19863 Eigenvalues --- 0.28743 0.36290 0.36699 0.37155 0.37226 Eigenvalues --- 0.37234 0.37539 0.59388 0.63492 RFO step: Lambda=-4.73295432D-05 EMin= 2.21858396D-03 Quartic linear search produced a step of -0.00166. Iteration 1 RMS(Cart)= 0.00779928 RMS(Int)= 0.00006108 Iteration 2 RMS(Cart)= 0.00007409 RMS(Int)= 0.00002909 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05532 -0.00026 0.00000 -0.00056 -0.00056 2.05475 R2 2.05265 -0.00005 0.00000 0.00021 0.00020 2.05285 R3 2.53365 -0.00197 0.00000 -0.00259 -0.00259 2.53106 R4 2.06197 -0.00032 0.00000 -0.00099 -0.00099 2.06098 R5 2.77743 0.00005 0.00000 0.00128 0.00128 2.77871 R6 2.05970 0.00034 0.00000 0.00111 0.00111 2.06081 R7 2.52932 0.00105 0.00000 0.00158 0.00158 2.53090 R8 2.05284 -0.00007 0.00000 -0.00017 -0.00017 2.05267 R9 2.05448 0.00002 0.00000 0.00011 0.00011 2.05459 A1 2.03500 0.00029 0.00000 0.00175 0.00174 2.03674 A2 2.12805 -0.00020 0.00000 -0.00131 -0.00132 2.12673 A3 2.12008 -0.00010 0.00000 -0.00051 -0.00052 2.11955 A4 2.06680 0.00023 0.00000 0.00105 0.00102 2.06782 A5 2.20078 -0.00076 0.00000 -0.00279 -0.00282 2.19795 A6 2.01534 0.00053 0.00000 0.00204 0.00201 2.01736 A7 2.02096 -0.00048 0.00000 -0.00227 -0.00237 2.01860 A8 2.19270 0.00054 0.00000 0.00327 0.00318 2.19587 A9 2.06894 -0.00005 0.00000 -0.00020 -0.00029 2.06865 A10 2.12109 -0.00009 0.00000 -0.00177 -0.00177 2.11931 A11 2.12541 0.00008 0.00000 0.00150 0.00149 2.12690 A12 2.03632 0.00003 0.00000 0.00045 0.00045 2.03677 D1 -3.07843 -0.00013 -0.00001 -0.01480 -0.01481 -3.09324 D2 0.03744 -0.00007 0.00000 0.00001 0.00001 0.03745 D3 0.05052 -0.00012 -0.00002 -0.02262 -0.02265 0.02788 D4 -3.11679 -0.00007 -0.00001 -0.00782 -0.00783 -3.12462 D5 -2.64643 0.00018 -0.00003 0.00830 0.00827 -2.63816 D6 0.53261 -0.00022 0.00000 -0.01727 -0.01726 0.51535 D7 0.47011 0.00023 -0.00002 0.02272 0.02270 0.49281 D8 -2.63404 -0.00017 0.00001 -0.00285 -0.00283 -2.63688 D9 -3.13262 0.00044 0.00000 0.01647 0.01648 -3.11614 D10 0.03888 -0.00028 -0.00001 0.00889 0.00888 0.04776 D11 0.04735 0.00004 0.00003 -0.00970 -0.00968 0.03768 D12 -3.06434 -0.00068 0.00002 -0.01728 -0.01727 -3.08161 Item Value Threshold Converged? Maximum Force 0.001969 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.023796 0.001800 NO RMS Displacement 0.007801 0.001200 NO Predicted change in Energy=-2.373126D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.001055 -0.535003 -0.175994 2 1 0 -9.687384 -0.455734 -1.214075 3 1 0 -11.067700 -0.466575 0.018127 4 6 0 -9.121668 -0.730493 0.815167 5 1 0 -9.500699 -0.847588 1.831083 6 6 0 -7.661224 -0.818116 0.668218 7 1 0 -7.148243 -1.433192 1.408349 8 6 0 -6.930069 -0.206048 -0.272260 9 1 0 -5.853563 -0.339564 -0.328809 10 1 0 -7.378332 0.463153 -1.002552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087329 0.000000 3 H 1.086323 1.850327 0.000000 4 C 1.339379 2.124464 2.119426 0.000000 5 H 2.091990 3.075936 2.426412 1.090623 0.000000 6 C 2.503528 2.789206 3.485725 1.470432 2.176417 7 H 3.384586 3.778858 4.269568 2.177168 2.460830 8 C 3.090053 2.924405 4.155982 2.502129 3.382863 9 H 4.154905 3.936416 5.227210 3.484540 4.269054 10 H 2.925438 2.494156 3.939241 2.787133 3.775178 6 7 8 9 10 6 C 0.000000 7 H 1.090533 0.000000 8 C 1.339296 2.092350 0.000000 9 H 2.119131 2.426919 1.086227 0.000000 10 H 2.124417 3.075956 1.087242 1.850190 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543635 -0.493935 0.073769 2 1 0 -1.174616 -1.457776 0.416000 3 1 0 -2.612193 -0.416233 -0.105796 4 6 0 -0.728369 0.554901 -0.097173 5 1 0 -1.163813 1.508344 -0.398493 6 6 0 0.729192 0.555529 0.096952 7 1 0 1.165350 1.509364 0.395662 8 6 0 1.542924 -0.494527 -0.073156 9 1 0 2.610422 -0.419878 0.113297 10 1 0 1.174182 -1.455629 -0.423022 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4883105 5.6017102 4.5269241 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.5908924750 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.40D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 -0.000100 -0.000937 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383602. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.986476216 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0103 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 0.000138908 -0.000583580 0.000015199 2 1 -0.000018186 -0.000154835 0.000070730 3 1 0.000146365 0.000344294 0.000034019 4 6 -0.000002461 0.001206943 0.000398104 5 1 -0.000048597 -0.000577018 -0.000100386 6 6 -0.000284654 -0.000556949 -0.000939160 7 1 -0.000039244 0.000136906 0.000129865 8 6 0.000191932 0.000439421 0.000565954 9 1 -0.000029061 -0.000019669 -0.000053848 10 1 -0.000055003 -0.000235513 -0.000120476 ------------------------------------------------------------------- Cartesian Forces: Max 0.001206943 RMS 0.000384225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468930 RMS 0.000173848 Search for a local minimum. Step number 19 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 5 6 8 7 9 11 10 13 12 15 14 17 16 18 19 DE= -8.85D-06 DEPred=-2.37D-05 R= 3.73D-01 Trust test= 3.73D-01 RLast= 4.98D-02 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 1 1 0 1 0 Eigenvalues --- 0.00230 0.00800 0.02239 0.02515 0.03025 Eigenvalues --- 0.03310 0.03923 0.11460 0.13761 0.15890 Eigenvalues --- 0.16002 0.16119 0.16507 0.16913 0.18936 Eigenvalues --- 0.28746 0.35915 0.36705 0.37148 0.37226 Eigenvalues --- 0.37235 0.37433 0.56935 0.61123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-8.26818652D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61412 0.38588 Iteration 1 RMS(Cart)= 0.01252271 RMS(Int)= 0.00023914 Iteration 2 RMS(Cart)= 0.00023492 RMS(Int)= 0.00012318 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05475 -0.00008 0.00022 -0.00300 -0.00278 2.05197 R2 2.05285 -0.00012 -0.00008 -0.00213 -0.00220 2.05065 R3 2.53106 -0.00032 0.00100 -0.00647 -0.00547 2.52559 R4 2.06098 -0.00001 0.00038 -0.00307 -0.00269 2.05829 R5 2.77871 -0.00016 -0.00049 -0.00049 -0.00099 2.77773 R6 2.06081 -0.00001 -0.00043 0.00265 0.00222 2.06303 R7 2.53090 -0.00013 -0.00061 0.00151 0.00090 2.53180 R8 2.05267 -0.00002 0.00007 -0.00146 -0.00139 2.05128 R9 2.05459 -0.00004 -0.00004 -0.00002 -0.00006 2.05453 A1 2.03674 0.00002 -0.00067 0.00293 0.00211 2.03885 A2 2.12673 -0.00002 0.00051 -0.00139 -0.00103 2.12570 A3 2.11955 0.00000 0.00020 -0.00103 -0.00098 2.11857 A4 2.06782 0.00009 -0.00039 0.00343 0.00289 2.07072 A5 2.19795 -0.00021 0.00109 -0.01000 -0.00906 2.18890 A6 2.01736 0.00012 -0.00078 0.00633 0.00541 2.02276 A7 2.01860 -0.00017 0.00091 -0.01073 -0.00984 2.00876 A8 2.19587 0.00021 -0.00123 0.01200 0.01074 2.20662 A9 2.06865 -0.00004 0.00011 -0.00139 -0.00130 2.06735 A10 2.11931 0.00007 0.00068 -0.00065 -0.00031 2.11900 A11 2.12690 -0.00007 -0.00057 0.00249 0.00157 2.12847 A12 2.03677 0.00001 -0.00017 -0.00087 -0.00139 2.03538 D1 -3.09324 0.00029 0.00571 0.01220 0.01790 -3.07533 D2 0.03745 -0.00003 0.00000 -0.01634 -0.01633 0.02112 D3 0.02788 0.00047 0.00874 0.04264 0.05137 0.07924 D4 -3.12462 0.00015 0.00302 0.01410 0.01713 -3.10749 D5 -2.63816 0.00003 -0.00319 0.01173 0.00857 -2.62958 D6 0.51535 0.00029 0.00666 0.02330 0.02995 0.54529 D7 0.49281 -0.00029 -0.00876 -0.01609 -0.02483 0.46797 D8 -2.63688 -0.00003 0.00109 -0.00452 -0.00346 -2.64033 D9 -3.11614 -0.00009 -0.00636 0.00191 -0.00448 -3.12061 D10 0.04776 -0.00036 -0.00343 -0.05202 -0.05547 -0.00770 D11 0.03768 0.00017 0.00373 0.01383 0.01759 0.05526 D12 -3.08161 -0.00010 0.00667 -0.04009 -0.03340 -3.11501 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.032447 0.001800 NO RMS Displacement 0.012533 0.001200 NO Predicted change in Energy=-4.177466D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.001094 -0.541525 -0.172723 2 1 0 -9.684657 -0.460338 -1.208271 3 1 0 -11.064952 -0.453821 0.022414 4 6 0 -9.124425 -0.726015 0.819047 5 1 0 -9.502462 -0.863062 1.831304 6 6 0 -7.665802 -0.815669 0.660884 7 1 0 -7.156528 -1.432125 1.404153 8 6 0 -6.926564 -0.194460 -0.267887 9 1 0 -5.851505 -0.334524 -0.321944 10 1 0 -7.371949 0.452380 -1.019722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085856 0.000000 3 H 1.085156 1.849282 0.000000 4 C 1.336485 2.120014 2.115268 0.000000 5 H 2.090011 3.071546 2.425064 1.089201 0.000000 6 C 2.494723 2.774126 3.477470 1.469909 2.178405 7 H 3.372131 3.763053 4.259350 2.171074 2.451469 8 C 3.095520 2.926104 4.156657 2.508898 3.389525 9 H 4.157428 3.936300 5.226170 3.488142 4.271454 10 H 2.935585 2.493436 3.942781 2.800153 3.794446 6 7 8 9 10 6 C 0.000000 7 H 1.091709 0.000000 8 C 1.339772 2.092944 0.000000 9 H 2.118756 2.426360 1.085492 0.000000 10 H 2.125731 3.077813 1.087209 1.848746 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541577 -0.495399 0.077416 2 1 0 -1.166089 -1.455532 0.418351 3 1 0 -2.606071 -0.429060 -0.122621 4 6 0 -0.732836 0.553259 -0.102714 5 1 0 -1.172184 1.508903 -0.385693 6 6 0 0.722908 0.551121 0.100852 7 1 0 1.149986 1.510276 0.399940 8 6 0 1.549953 -0.487367 -0.079501 9 1 0 2.614660 -0.402934 0.114316 10 1 0 1.189009 -1.461344 -0.400613 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5937268 5.5915287 4.5266150 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6360479034 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.44D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000075 0.000162 -0.001958 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383602. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.986373876 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0102 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 -0.002069581 0.002048455 -0.000813908 2 1 0.000109011 0.000014901 -0.000931847 3 1 -0.000937009 -0.000777762 -0.000251808 4 6 0.002157238 -0.001617592 -0.001103088 5 1 0.000141365 0.000708160 0.000949841 6 6 0.001547944 -0.000185384 0.002563081 7 1 0.000391071 0.000811464 -0.000383889 8 6 -0.001738630 -0.002231537 -0.001169181 9 1 0.000452476 0.000061077 0.000242186 10 1 -0.000053885 0.001168218 0.000898613 ------------------------------------------------------------------- Cartesian Forces: Max 0.002563081 RMS 0.001200691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003562564 RMS 0.000968312 Search for a local minimum. Step number 20 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 5 6 8 7 9 11 10 13 12 15 14 17 16 18 19 20 DE= 1.02D-04 DEPred=-4.18D-05 R=-2.45D+00 Trust test=-2.45D+00 RLast= 1.00D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 1 1 0 1 0 Eigenvalues --- 0.00230 0.01937 0.02237 0.02668 0.02991 Eigenvalues --- 0.03509 0.03931 0.11676 0.13968 0.15889 Eigenvalues --- 0.16041 0.16179 0.16576 0.17171 0.19074 Eigenvalues --- 0.28771 0.36098 0.36700 0.37140 0.37226 Eigenvalues --- 0.37231 0.37441 0.59013 0.61842 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-7.17309112D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.20011 0.48075 0.31915 Iteration 1 RMS(Cart)= 0.00992601 RMS(Int)= 0.00013594 Iteration 2 RMS(Cart)= 0.00014383 RMS(Int)= 0.00002702 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05197 0.00092 0.00241 0.00015 0.00256 2.05453 R2 2.05065 0.00081 0.00170 0.00022 0.00192 2.05257 R3 2.52559 0.00356 0.00520 -0.00008 0.00512 2.53071 R4 2.05829 0.00074 0.00247 0.00011 0.00258 2.06087 R5 2.77773 0.00038 0.00038 0.00001 0.00039 2.77812 R6 2.06303 -0.00054 -0.00213 -0.00005 -0.00218 2.06085 R7 2.53180 -0.00118 -0.00122 0.00005 -0.00118 2.53063 R8 2.05128 0.00043 0.00117 0.00013 0.00129 2.05258 R9 2.05453 0.00010 0.00001 0.00000 0.00001 2.05454 A1 2.03885 -0.00033 -0.00224 0.00025 -0.00199 2.03686 A2 2.12570 0.00000 0.00125 -0.00042 0.00083 2.12653 A3 2.11857 0.00033 0.00095 0.00020 0.00116 2.11973 A4 2.07072 -0.00032 -0.00264 0.00025 -0.00235 2.06836 A5 2.18890 0.00144 0.00815 -0.00034 0.00784 2.19674 A6 2.02276 -0.00110 -0.00497 0.00002 -0.00492 2.01785 A7 2.00876 0.00157 0.00863 0.00047 0.00912 2.01788 A8 2.20662 -0.00173 -0.00961 -0.00050 -0.01009 2.19652 A9 2.06735 0.00016 0.00114 0.00005 0.00120 2.06855 A10 2.11900 -0.00004 0.00082 -0.00002 0.00087 2.11987 A11 2.12847 -0.00016 -0.00173 -0.00041 -0.00206 2.12641 A12 2.03538 0.00023 0.00097 0.00041 0.00145 2.03683 D1 -3.07533 -0.00015 -0.00959 0.00225 -0.00735 -3.08268 D2 0.02112 0.00029 0.01306 0.00026 0.01332 0.03444 D3 0.07924 -0.00100 -0.03386 0.00020 -0.03366 0.04558 D4 -3.10749 -0.00056 -0.01121 -0.00178 -0.01299 -3.12048 D5 -2.62958 -0.00019 -0.00950 -0.00047 -0.00997 -2.63955 D6 0.54529 -0.00029 -0.01845 -0.00107 -0.01952 0.52577 D7 0.46797 0.00026 0.01262 -0.00240 0.01022 0.47819 D8 -2.64033 0.00016 0.00367 -0.00300 0.00067 -2.63967 D9 -3.12061 -0.00017 -0.00168 0.00176 0.00008 -3.12053 D10 -0.00770 0.00133 0.04153 0.00039 0.04192 0.03422 D11 0.05526 -0.00029 -0.01098 0.00114 -0.00984 0.04542 D12 -3.11501 0.00121 0.03223 -0.00023 0.03200 -3.08301 Item Value Threshold Converged? Maximum Force 0.003563 0.000450 NO RMS Force 0.000968 0.000300 NO Maximum Displacement 0.028325 0.001800 NO RMS Displacement 0.009931 0.001200 NO Predicted change in Energy=-1.170007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.001191 -0.535797 -0.175746 2 1 0 -9.687691 -0.459104 -1.213948 3 1 0 -11.067094 -0.460557 0.019081 4 6 0 -9.121569 -0.728559 0.815490 5 1 0 -9.500293 -0.853241 1.830555 6 6 0 -7.661890 -0.819498 0.666115 7 1 0 -7.149117 -1.431319 1.409115 8 6 0 -6.929560 -0.204377 -0.271242 9 1 0 -5.853041 -0.337529 -0.327432 10 1 0 -7.378492 0.460821 -1.004733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087211 0.000000 3 H 1.086172 1.850167 0.000000 4 C 1.339194 2.124081 2.119236 0.000000 5 H 2.092108 3.075624 2.427036 1.090566 0.000000 6 C 2.502308 2.787183 3.484667 1.470118 2.176415 7 H 3.383500 3.777568 4.269089 2.176426 2.457604 8 C 3.090934 2.925896 4.155612 2.502131 3.383378 9 H 4.155654 3.937668 5.227002 3.484602 4.269111 10 H 2.925580 2.494481 3.937375 2.786783 3.777256 6 7 8 9 10 6 C 0.000000 7 H 1.090555 0.000000 8 C 1.339149 2.092174 0.000000 9 H 2.119284 2.427300 1.086176 0.000000 10 H 2.123974 3.075625 1.087216 1.850162 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543707 -0.493600 0.074514 2 1 0 -1.174822 -1.456384 0.419476 3 1 0 -2.611127 -0.418134 -0.111734 4 6 0 -0.728276 0.554425 -0.099142 5 1 0 -1.164044 1.509840 -0.393460 6 6 0 0.728407 0.554461 0.099147 7 1 0 1.164144 1.509857 0.393531 8 6 0 1.543631 -0.493664 -0.074536 9 1 0 2.611103 -0.418508 0.111566 10 1 0 1.174416 -1.456404 -0.419282 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5080067 5.6005431 4.5277244 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6022531662 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.41D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000056 -0.000136 0.001856 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383602. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.986489613 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0103 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 -0.000006589 -0.000016345 0.000018224 2 1 0.000011452 0.000008095 0.000004060 3 1 -0.000000150 0.000007227 0.000001884 4 6 -0.000029408 -0.000022024 -0.000004653 5 1 0.000002608 0.000024199 -0.000001437 6 6 -0.000018830 0.000004937 0.000007782 7 1 0.000003880 -0.000008612 -0.000011435 8 6 0.000043968 0.000015961 -0.000019777 9 1 -0.000002962 -0.000011946 0.000000608 10 1 -0.000003969 -0.000001490 0.000004743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043968 RMS 0.000014501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032443 RMS 0.000011947 Search for a local minimum. Step number 21 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 5 6 8 7 9 11 10 13 12 15 14 17 16 18 19 20 21 DE= -1.16D-04 DEPred=-1.17D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 7.31D-02 DXNew= 8.4090D-02 2.1920D-01 Trust test= 9.89D-01 RLast= 7.31D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 1 1 0 1 ITU= 0 Eigenvalues --- 0.00232 0.02190 0.02390 0.02677 0.03042 Eigenvalues --- 0.03817 0.03909 0.11328 0.14406 0.15887 Eigenvalues --- 0.16060 0.16180 0.16546 0.17127 0.19415 Eigenvalues --- 0.28760 0.36366 0.36693 0.37142 0.37227 Eigenvalues --- 0.37235 0.37490 0.59391 0.62955 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-1.85238693D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.74387 0.05179 0.13313 0.07120 Iteration 1 RMS(Cart)= 0.00186372 RMS(Int)= 0.00000598 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000579 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05453 0.00000 -0.00005 0.00003 -0.00002 2.05451 R2 2.05257 0.00000 -0.00006 0.00004 -0.00001 2.05255 R3 2.53071 -0.00002 -0.00001 -0.00002 -0.00003 2.53068 R4 2.06087 -0.00001 -0.00004 0.00002 -0.00002 2.06085 R5 2.77812 0.00002 0.00001 0.00005 0.00006 2.77818 R6 2.06085 0.00000 0.00003 -0.00001 0.00001 2.06086 R7 2.53063 0.00003 0.00001 0.00004 0.00004 2.53067 R8 2.05258 0.00000 -0.00003 0.00002 -0.00002 2.05256 R9 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 A1 2.03686 0.00001 -0.00005 0.00010 0.00006 2.03691 A2 2.12653 -0.00002 0.00009 -0.00018 -0.00008 2.12645 A3 2.11973 0.00001 -0.00006 0.00008 0.00002 2.11975 A4 2.06836 0.00000 -0.00006 0.00008 0.00003 2.06839 A5 2.19674 0.00000 0.00004 -0.00013 -0.00008 2.19666 A6 2.01785 0.00000 0.00001 0.00004 0.00006 2.01791 A7 2.01788 -0.00001 -0.00016 0.00010 -0.00005 2.01782 A8 2.19652 0.00003 0.00016 -0.00002 0.00015 2.19667 A9 2.06855 -0.00002 -0.00002 -0.00008 -0.00010 2.06845 A10 2.11987 0.00000 -0.00003 0.00002 0.00000 2.11988 A11 2.12641 0.00000 0.00010 -0.00021 -0.00009 2.12632 A12 2.03683 0.00001 -0.00012 0.00019 0.00008 2.03692 D1 -3.08268 -0.00001 -0.00072 0.00036 -0.00036 -3.08304 D2 0.03444 0.00000 -0.00008 0.00010 0.00002 0.03446 D3 0.04558 0.00000 -0.00026 0.00000 -0.00026 0.04532 D4 -3.12048 0.00001 0.00038 -0.00026 0.00012 -3.12036 D5 -2.63955 0.00001 0.00021 0.00314 0.00336 -2.63620 D6 0.52577 0.00001 0.00011 0.00321 0.00332 0.52910 D7 0.47819 0.00002 0.00084 0.00289 0.00373 0.48192 D8 -2.63967 0.00001 0.00074 0.00296 0.00369 -2.63597 D9 -3.12053 0.00001 -0.00028 0.00033 0.00005 -3.12048 D10 0.03422 0.00000 -0.00004 0.00017 0.00013 0.03436 D11 0.04542 0.00000 -0.00038 0.00040 0.00002 0.04544 D12 -3.08301 0.00000 -0.00014 0.00024 0.00010 -3.08291 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.005064 0.001800 NO RMS Displacement 0.001864 0.001200 NO Predicted change in Energy=-1.049934D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.001474 -0.536604 -0.175813 2 1 0 -9.688219 -0.461784 -1.214217 3 1 0 -11.067269 -0.460498 0.019236 4 6 0 -9.121605 -0.728081 0.815431 5 1 0 -9.499981 -0.850574 1.830879 6 6 0 -7.661992 -0.819842 0.665589 7 1 0 -7.149558 -1.433306 1.407476 8 6 0 -6.929234 -0.203779 -0.270847 9 1 0 -5.852847 -0.337759 -0.327391 10 1 0 -7.377758 0.463067 -1.003089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087202 0.000000 3 H 1.086165 1.850186 0.000000 4 C 1.339179 2.124014 2.119229 0.000000 5 H 2.092102 3.075582 2.427056 1.090554 0.000000 6 C 2.502271 2.787018 3.484653 1.470151 2.176476 7 H 3.382944 3.776497 4.268726 2.176426 2.458320 8 C 3.091677 2.927202 4.156126 2.502276 3.382949 9 H 4.156155 3.938517 5.227371 3.484706 4.268805 10 H 2.927049 2.497630 3.938352 2.786908 3.776356 6 7 8 9 10 6 C 0.000000 7 H 1.090561 0.000000 8 C 1.339172 2.092140 0.000000 9 H 2.119297 2.427230 1.086166 0.000000 10 H 2.123942 3.075569 1.087214 1.850200 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.544014 -0.493407 0.074953 2 1 0 -1.175501 -1.455653 0.421782 3 1 0 -2.611250 -0.418115 -0.112377 4 6 0 -0.728272 0.554185 -0.099728 5 1 0 -1.163563 1.509111 -0.396284 6 6 0 0.728280 0.554173 0.099772 7 1 0 1.163529 1.509176 0.396167 8 6 0 1.544026 -0.493400 -0.074959 9 1 0 2.611293 -0.418209 0.112239 10 1 0 1.175370 -1.455615 -0.421758 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5156388 5.5980762 4.5275124 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.5989637581 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.42D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000027 -0.000019 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4383602. 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(RB3LYP) = -155.986489688 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0103 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 0.000010453 -0.000001797 0.000011743 2 1 0.000015369 0.000001825 -0.000002901 3 1 -0.000007587 0.000007710 0.000003058 4 6 -0.000003899 0.000022388 -0.000023150 5 1 0.000001107 -0.000007237 0.000010611 6 6 0.000003927 -0.000006350 0.000002902 7 1 0.000006713 -0.000004731 0.000002702 8 6 -0.000024378 0.000004028 -0.000004680 9 1 0.000004495 -0.000012112 0.000000911 10 1 -0.000006199 -0.000003724 -0.000001196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024378 RMS 0.000009723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040472 RMS 0.000013766 Search for a local minimum. Step number 22 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 5 6 8 7 9 11 10 13 12 15 14 17 16 18 19 20 21 22 DE= -7.50D-08 DEPred=-1.05D-07 R= 7.14D-01 Trust test= 7.14D-01 RLast= 7.08D-03 DXMaxT set to 8.41D-02 ITU= 0 1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 1 1 0 ITU= 1 0 Eigenvalues --- 0.00331 0.02192 0.02363 0.02714 0.03060 Eigenvalues --- 0.03815 0.03948 0.11849 0.13979 0.15905 Eigenvalues --- 0.16064 0.16138 0.16474 0.18684 0.19627 Eigenvalues --- 0.29395 0.36412 0.36902 0.37145 0.37224 Eigenvalues --- 0.37276 0.37525 0.59797 0.62821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.38960465D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.79695 0.27258 -0.01337 -0.03048 -0.02569 Iteration 1 RMS(Cart)= 0.00040097 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05451 0.00001 0.00001 0.00000 0.00001 2.05453 R2 2.05255 0.00001 0.00002 0.00000 0.00001 2.05257 R3 2.53068 -0.00002 -0.00001 -0.00002 -0.00003 2.53065 R4 2.06085 0.00001 0.00001 0.00001 0.00001 2.06086 R5 2.77818 -0.00002 -0.00001 0.00000 -0.00001 2.77817 R6 2.06086 0.00001 0.00000 0.00001 0.00000 2.06087 R7 2.53067 -0.00002 0.00000 -0.00001 -0.00001 2.53066 R8 2.05256 0.00001 0.00001 -0.00001 0.00001 2.05256 R9 2.05454 0.00000 0.00000 -0.00001 -0.00001 2.05453 A1 2.03691 0.00001 0.00001 0.00006 0.00007 2.03698 A2 2.12645 -0.00002 -0.00002 -0.00011 -0.00013 2.12632 A3 2.11975 0.00001 0.00001 0.00005 0.00006 2.11981 A4 2.06839 0.00002 0.00002 0.00007 0.00009 2.06848 A5 2.19666 -0.00003 -0.00002 -0.00013 -0.00016 2.19650 A6 2.01791 0.00001 0.00000 0.00006 0.00006 2.01797 A7 2.01782 0.00002 0.00003 0.00009 0.00012 2.01795 A8 2.19667 -0.00004 -0.00005 -0.00015 -0.00020 2.19647 A9 2.06845 0.00002 0.00002 0.00006 0.00008 2.06853 A10 2.11988 0.00000 0.00000 -0.00003 -0.00004 2.11984 A11 2.12632 0.00000 0.00000 -0.00005 -0.00006 2.12626 A12 2.03692 0.00001 0.00002 0.00008 0.00010 2.03701 D1 -3.08304 0.00000 0.00019 -0.00011 0.00007 -3.08297 D2 0.03446 0.00000 0.00000 -0.00005 -0.00004 0.03442 D3 0.04532 0.00000 0.00002 0.00013 0.00014 0.04547 D4 -3.12036 0.00000 -0.00017 0.00019 0.00003 -3.12033 D5 -2.63620 0.00000 -0.00068 0.00033 -0.00035 -2.63655 D6 0.52910 0.00000 -0.00079 0.00032 -0.00047 0.52863 D7 0.48192 0.00000 -0.00086 0.00039 -0.00047 0.48145 D8 -2.63597 -0.00001 -0.00097 0.00039 -0.00058 -2.63655 D9 -3.12048 0.00000 0.00017 -0.00005 0.00011 -3.12037 D10 0.03436 0.00000 0.00000 0.00004 0.00004 0.03440 D11 0.04544 0.00000 0.00005 -0.00006 -0.00001 0.04543 D12 -3.08291 0.00000 -0.00011 0.00004 -0.00008 -3.08299 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001055 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-1.774706D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0862 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3392 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0906 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4702 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0906 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3392 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0862 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.7065 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8365 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.4529 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.5101 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.8591 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.6176 -DE/DX = 0.0 ! ! A7 A(4,6,7) 115.6128 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.8601 -DE/DX = 0.0 ! ! A9 A(7,6,8) 118.5137 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.46 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.829 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.7069 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -176.6452 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.9746 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 2.5968 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -178.7834 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -151.0431 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 30.315 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 27.6118 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -151.0301 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -178.7903 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 1.9685 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 2.6033 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -176.6378 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.001474 -0.536604 -0.175813 2 1 0 -9.688219 -0.461784 -1.214217 3 1 0 -11.067269 -0.460498 0.019236 4 6 0 -9.121605 -0.728081 0.815431 5 1 0 -9.499981 -0.850574 1.830879 6 6 0 -7.661992 -0.819842 0.665589 7 1 0 -7.149558 -1.433306 1.407476 8 6 0 -6.929234 -0.203779 -0.270847 9 1 0 -5.852847 -0.337759 -0.327391 10 1 0 -7.377758 0.463067 -1.003089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087202 0.000000 3 H 1.086165 1.850186 0.000000 4 C 1.339179 2.124014 2.119229 0.000000 5 H 2.092102 3.075582 2.427056 1.090554 0.000000 6 C 2.502271 2.787018 3.484653 1.470151 2.176476 7 H 3.382944 3.776497 4.268726 2.176426 2.458320 8 C 3.091677 2.927202 4.156126 2.502276 3.382949 9 H 4.156155 3.938517 5.227371 3.484706 4.268805 10 H 2.927049 2.497630 3.938352 2.786908 3.776356 6 7 8 9 10 6 C 0.000000 7 H 1.090561 0.000000 8 C 1.339172 2.092140 0.000000 9 H 2.119297 2.427230 1.086166 0.000000 10 H 2.123942 3.075569 1.087214 1.850200 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.544014 -0.493407 0.074953 2 1 0 -1.175501 -1.455653 0.421782 3 1 0 -2.611250 -0.418115 -0.112377 4 6 0 -0.728272 0.554185 -0.099728 5 1 0 -1.163563 1.509111 -0.396284 6 6 0 0.728280 0.554173 0.099772 7 1 0 1.163529 1.509176 0.396167 8 6 0 1.544026 -0.493400 -0.074959 9 1 0 2.611293 -0.418209 0.112239 10 1 0 1.175370 -1.455615 -0.421758 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5156388 5.5980762 4.5275124 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19209 -10.19178 -10.18238 -10.18238 -0.79918 Alpha occ. eigenvalues -- -0.72408 -0.61593 -0.52768 -0.48629 -0.43323 Alpha occ. eigenvalues -- -0.42104 -0.36650 -0.34620 -0.30644 -0.23117 Alpha virt. eigenvalues -- -0.02278 0.07811 0.10961 0.12619 0.15051 Alpha virt. eigenvalues -- 0.17855 0.19164 0.21237 0.31487 0.33944 Alpha virt. eigenvalues -- 0.40627 0.47811 0.53650 0.53659 0.57675 Alpha virt. eigenvalues -- 0.58838 0.63469 0.65097 0.67631 0.68811 Alpha virt. eigenvalues -- 0.68897 0.83964 0.85453 0.87346 0.89352 Alpha virt. eigenvalues -- 0.93727 0.95489 0.96273 0.96994 1.08797 Alpha virt. eigenvalues -- 1.16185 1.23203 1.26392 1.50608 1.50676 Alpha virt. eigenvalues -- 1.51686 1.65530 1.75906 1.78406 1.90275 Alpha virt. eigenvalues -- 1.96173 2.00434 2.10559 2.12762 2.21907 Alpha virt. eigenvalues -- 2.25627 2.33144 2.48112 2.51901 2.58999 Alpha virt. eigenvalues -- 2.67211 2.84719 3.04572 4.08051 4.13621 Alpha virt. eigenvalues -- 4.21525 4.45703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.035235 0.367155 0.363221 0.662829 -0.052219 -0.039513 2 H 0.367155 0.563135 -0.042051 -0.033872 0.006014 -0.011202 3 H 0.363221 -0.042051 0.562642 -0.023063 -0.007763 0.004694 4 C 0.662829 -0.033872 -0.023063 4.771788 0.362329 0.436597 5 H -0.052219 0.006014 -0.007763 0.362329 0.606077 -0.045745 6 C -0.039513 -0.011202 0.004694 0.436597 -0.045745 4.771762 7 H 0.005275 0.000079 -0.000172 -0.045749 -0.004010 0.362326 8 C -0.016939 0.005605 0.000121 -0.039509 0.005274 0.662839 9 H 0.000121 -0.000117 0.000002 0.004694 -0.000172 -0.023063 10 H 0.005608 0.002266 -0.000117 -0.011205 0.000079 -0.033872 7 8 9 10 1 C 0.005275 -0.016939 0.000121 0.005608 2 H 0.000079 0.005605 -0.000117 0.002266 3 H -0.000172 0.000121 0.000002 -0.000117 4 C -0.045749 -0.039509 0.004694 -0.011205 5 H -0.004010 0.005274 -0.000172 0.000079 6 C 0.362326 0.662839 -0.023063 -0.033872 7 H 0.606094 -0.052222 -0.007761 0.006014 8 C -0.052222 5.035237 0.363225 0.367147 9 H -0.007761 0.363225 0.562625 -0.042049 10 H 0.006014 0.367147 -0.042049 0.563147 Mulliken charges: 1 1 C -0.330773 2 H 0.142989 3 H 0.142485 4 C -0.084838 5 H 0.130136 6 C -0.084822 7 H 0.130126 8 C -0.330779 9 H 0.142494 10 H 0.142983 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045300 4 C 0.045297 6 C 0.045304 8 C -0.045302 Electronic spatial extent (au): = 306.9026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1206 Z= -0.0001 Tot= 0.1206 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.9277 YY= -22.7860 ZZ= -27.4361 XY= -0.0001 XZ= 0.6597 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4556 YY= 1.5973 ZZ= -3.0528 XY= -0.0001 XZ= 0.6597 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= 0.6227 ZZZ= -0.0002 XYY= -0.0003 XXY= -0.3839 XXZ= -0.0008 XZZ= -0.0002 YZZ= 0.1372 YYZ= -0.0001 XYZ= 1.5603 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.2486 YYYY= -93.0055 ZZZZ= -32.8503 XXXY= -0.0018 XXXZ= 5.2737 YYYX= 0.0008 YYYZ= -0.0007 ZZZX= 0.4588 ZZZY= -0.0003 XXYY= -63.4320 XXZZ= -58.5364 YYZZ= -22.0032 XXYZ= -0.0005 YYXZ= 0.2263 ZZXY= -0.0001 N-N= 1.045989637581D+02 E-N=-5.696555032842D+02 KE= 1.543937771226D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RB3LYP|6-31G(d)|C4H6|WD812|09-Nov- 2014|0||# opt freq b3lyp/6-31g(d) geom=connectivity||i)631||0,1|C,-10. 0014744049,-0.536603902,-0.1758134077|H,-9.6882189511,-0.4617835042,-1 .2142169876|H,-11.0672686901,-0.4604983895,0.0192362267|C,-9.121605404 1,-0.7280814339,0.8154312586|H,-9.4999811545,-0.8505741259,1.830879479 |C,-7.6619921964,-0.8198422537,0.6655891526|H,-7.1495576432,-1.4333058 046,1.4074759441|C,-6.9292339429,-0.2037788094,-0.2708473186|H,-5.8528 474426,-0.3377586235,-0.3273913307|H,-7.3777577202,0.4630672768,-1.003 0885763||Version=EM64W-G09RevD.01|State=1-A|HF=-155.9864897|RMSD=8.890 e-009|RMSF=9.723e-006|Dipole=0.003334,-0.0182467,0.043686|Quadrupole=1 .1156749,-1.7999132,0.6842382,-0.3315672,-0.1334795,-1.2259533|PG=C01 [X(C4H6)]||@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 2 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 09 19:17:11 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)631.chk" ----- i)631 ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-10.0014744049,-0.536603902,-0.1758134077 H,0,-9.6882189511,-0.4617835042,-1.2142169876 H,0,-11.0672686901,-0.4604983895,0.0192362267 C,0,-9.1216054041,-0.7280814339,0.8154312586 H,0,-9.4999811545,-0.8505741259,1.830879479 C,0,-7.6619921964,-0.8198422537,0.6655891526 H,0,-7.1495576432,-1.4333058046,1.4074759441 C,0,-6.9292339429,-0.2037788094,-0.2708473186 H,0,-5.8528474426,-0.3377586235,-0.3273913307 H,0,-7.3777577202,0.4630672768,-1.0030885763 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0862 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3392 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0906 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4702 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0906 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3392 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0862 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0872 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.7065 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8365 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.4529 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.5101 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.8591 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.6176 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 115.6128 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 125.8601 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 118.5137 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 121.46 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 121.829 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 116.7069 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -176.6452 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 1.9746 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 2.5968 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -178.7834 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -151.0431 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 30.315 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 27.6118 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -151.0301 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) -178.7903 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 1.9685 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 2.6033 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -176.6378 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 -10.001474 -0.536604 -0.175813 2 1 0 -9.688219 -0.461784 -1.214217 3 1 0 -11.067269 -0.460498 0.019236 4 6 0 -9.121605 -0.728081 0.815431 5 1 0 -9.499981 -0.850574 1.830879 6 6 0 -7.661992 -0.819842 0.665589 7 1 0 -7.149558 -1.433306 1.407476 8 6 0 -6.929234 -0.203779 -0.270847 9 1 0 -5.852847 -0.337759 -0.327391 10 1 0 -7.377758 0.463067 -1.003089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087202 0.000000 3 H 1.086165 1.850186 0.000000 4 C 1.339179 2.124014 2.119229 0.000000 5 H 2.092102 3.075582 2.427056 1.090554 0.000000 6 C 2.502271 2.787018 3.484653 1.470151 2.176476 7 H 3.382944 3.776497 4.268726 2.176426 2.458320 8 C 3.091677 2.927202 4.156126 2.502276 3.382949 9 H 4.156155 3.938517 5.227371 3.484706 4.268805 10 H 2.927049 2.497630 3.938352 2.786908 3.776356 6 7 8 9 10 6 C 0.000000 7 H 1.090561 0.000000 8 C 1.339172 2.092140 0.000000 9 H 2.119297 2.427230 1.086166 0.000000 10 H 2.123942 3.075569 1.087214 1.850200 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.544014 -0.493407 0.074953 2 1 0 -1.175501 -1.455653 0.421782 3 1 0 -2.611250 -0.418115 -0.112377 4 6 0 -0.728272 0.554185 -0.099728 5 1 0 -1.163563 1.509111 -0.396284 6 6 0 0.728280 0.554173 0.099772 7 1 0 1.163529 1.509176 0.396167 8 6 0 1.544026 -0.493400 -0.074959 9 1 0 2.611293 -0.418209 0.112239 10 1 0 1.175370 -1.455615 -0.421758 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5156388 5.5980762 4.5275124 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.5989637581 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.42D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4383602. 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(RB3LYP) = -155.986489688 A.U. after 1 cycles NFock= 1 Conv=0.92D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 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. Keep R1 ints in memory in canonical form, NReq=4349966. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.59D-15 3.03D-09 XBig12= 7.12D+01 7.31D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.59D-15 3.03D-09 XBig12= 5.31D+00 6.58D-01. 30 vectors produced by pass 2 Test12= 2.59D-15 3.03D-09 XBig12= 4.45D-02 6.12D-02. 30 vectors produced by pass 3 Test12= 2.59D-15 3.03D-09 XBig12= 5.67D-05 1.59D-03. 30 vectors produced by pass 4 Test12= 2.59D-15 3.03D-09 XBig12= 3.37D-08 3.60D-05. 9 vectors produced by pass 5 Test12= 2.59D-15 3.03D-09 XBig12= 1.81D-11 9.27D-07. 3 vectors produced by pass 6 Test12= 2.59D-15 3.03D-09 XBig12= 9.22D-15 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 162 with 33 vectors. Isotropic polarizability for W= 0.000000 41.12 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19209 -10.19178 -10.18238 -10.18238 -0.79918 Alpha occ. eigenvalues -- -0.72408 -0.61593 -0.52768 -0.48629 -0.43323 Alpha occ. eigenvalues -- -0.42104 -0.36650 -0.34620 -0.30644 -0.23117 Alpha virt. eigenvalues -- -0.02278 0.07811 0.10961 0.12619 0.15051 Alpha virt. eigenvalues -- 0.17855 0.19164 0.21237 0.31487 0.33944 Alpha virt. eigenvalues -- 0.40627 0.47811 0.53650 0.53659 0.57675 Alpha virt. eigenvalues -- 0.58838 0.63469 0.65097 0.67631 0.68811 Alpha virt. eigenvalues -- 0.68897 0.83964 0.85453 0.87346 0.89352 Alpha virt. eigenvalues -- 0.93727 0.95489 0.96273 0.96994 1.08797 Alpha virt. eigenvalues -- 1.16185 1.23203 1.26392 1.50608 1.50676 Alpha virt. eigenvalues -- 1.51686 1.65530 1.75906 1.78406 1.90275 Alpha virt. eigenvalues -- 1.96173 2.00434 2.10559 2.12762 2.21907 Alpha virt. eigenvalues -- 2.25627 2.33144 2.48112 2.51901 2.58999 Alpha virt. eigenvalues -- 2.67211 2.84719 3.04572 4.08051 4.13621 Alpha virt. eigenvalues -- 4.21525 4.45703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.035233 0.367155 0.363221 0.662829 -0.052219 -0.039513 2 H 0.367155 0.563135 -0.042051 -0.033872 0.006014 -0.011202 3 H 0.363221 -0.042051 0.562642 -0.023063 -0.007763 0.004694 4 C 0.662829 -0.033872 -0.023063 4.771789 0.362328 0.436597 5 H -0.052219 0.006014 -0.007763 0.362328 0.606077 -0.045745 6 C -0.039513 -0.011202 0.004694 0.436597 -0.045745 4.771762 7 H 0.005275 0.000079 -0.000172 -0.045749 -0.004010 0.362326 8 C -0.016939 0.005605 0.000121 -0.039509 0.005274 0.662839 9 H 0.000121 -0.000117 0.000002 0.004694 -0.000172 -0.023063 10 H 0.005608 0.002266 -0.000117 -0.011205 0.000079 -0.033872 7 8 9 10 1 C 0.005275 -0.016939 0.000121 0.005608 2 H 0.000079 0.005605 -0.000117 0.002266 3 H -0.000172 0.000121 0.000002 -0.000117 4 C -0.045749 -0.039509 0.004694 -0.011205 5 H -0.004010 0.005274 -0.000172 0.000079 6 C 0.362326 0.662839 -0.023063 -0.033872 7 H 0.606094 -0.052222 -0.007761 0.006014 8 C -0.052222 5.035238 0.363225 0.367147 9 H -0.007761 0.363225 0.562625 -0.042049 10 H 0.006014 0.367147 -0.042049 0.563147 Mulliken charges: 1 1 C -0.330772 2 H 0.142989 3 H 0.142485 4 C -0.084839 5 H 0.130136 6 C -0.084822 7 H 0.130126 8 C -0.330780 9 H 0.142494 10 H 0.142983 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045298 4 C 0.045296 6 C 0.045305 8 C -0.045302 APT charges: 1 1 C -0.106137 2 H 0.028026 3 H 0.025342 4 C 0.057827 5 H -0.005057 6 C 0.057830 7 H -0.005066 8 C -0.106139 9 H 0.025363 10 H 0.028011 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.052769 4 C 0.052770 6 C 0.052764 8 C -0.052765 Electronic spatial extent (au): = 306.9026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1206 Z= -0.0001 Tot= 0.1206 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.9277 YY= -22.7860 ZZ= -27.4361 XY= -0.0001 XZ= 0.6597 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4556 YY= 1.5973 ZZ= -3.0528 XY= -0.0001 XZ= 0.6597 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= 0.6227 ZZZ= -0.0002 XYY= -0.0003 XXY= -0.3839 XXZ= -0.0008 XZZ= -0.0002 YZZ= 0.1372 YYZ= -0.0001 XYZ= 1.5603 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.2486 YYYY= -93.0055 ZZZZ= -32.8503 XXXY= -0.0018 XXXZ= 5.2737 YYYX= 0.0008 YYYZ= -0.0007 ZZZX= 0.4588 ZZZY= -0.0003 XXYY= -63.4320 XXZZ= -58.5364 YYZZ= -22.0032 XXYZ= -0.0005 YYXZ= 0.2263 ZZXY= -0.0001 N-N= 1.045989637581D+02 E-N=-5.696555019174D+02 KE= 1.543937764993D+02 Exact polarizability: 60.703 0.000 44.669 0.711 0.000 17.998 Approx polarizability: 87.313 0.000 70.211 -0.977 0.001 24.990 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 --- -15.8006 -0.0006 0.0004 0.0009 2.0691 16.2047 Low frequencies --- 154.6807 275.5965 477.9198 Diagonal vibrational polarizability: 0.8531588 0.6527717 3.8058250 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 -- 154.6778 275.5965 477.9190 Red. masses -- 1.5196 2.5197 1.3392 Frc consts -- 0.0214 0.1128 0.1802 IR Inten -- 0.1276 0.0014 10.4030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.08 0.23 -0.07 -0.01 0.04 0.02 0.04 2 1 -0.05 0.15 0.45 0.47 0.05 0.07 0.25 -0.01 -0.28 3 1 0.02 -0.04 -0.11 0.22 -0.37 -0.05 -0.04 -0.02 0.48 4 6 0.02 -0.03 -0.12 0.01 0.10 -0.02 -0.05 0.06 -0.08 5 1 0.08 -0.10 -0.47 -0.11 0.03 -0.07 -0.09 0.15 0.28 6 6 -0.02 -0.03 0.12 -0.01 0.10 0.02 -0.05 -0.06 -0.08 7 1 -0.08 -0.10 0.47 0.11 0.03 0.07 -0.09 -0.15 0.28 8 6 0.01 0.03 -0.08 -0.23 -0.07 0.01 0.04 -0.02 0.04 9 1 -0.02 -0.04 0.11 -0.22 -0.37 0.05 -0.04 0.02 0.48 10 1 0.05 0.15 -0.45 -0.47 0.05 -0.07 0.25 0.01 -0.28 4 5 6 A A A Frequencies -- 613.8900 757.1563 892.4779 Red. masses -- 1.7529 1.6672 2.0704 Frc consts -- 0.3892 0.5631 0.9716 IR Inten -- 5.1008 2.7795 0.4117 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.02 -0.02 -0.02 -0.01 0.14 0.03 0.00 2 1 0.33 0.23 0.20 -0.14 0.04 0.28 -0.29 -0.10 0.08 3 1 0.07 -0.37 -0.26 0.07 -0.10 -0.58 0.19 0.53 -0.09 4 6 -0.09 0.14 0.04 -0.03 0.03 0.16 0.16 -0.06 0.03 5 1 0.05 0.13 -0.19 -0.06 -0.07 -0.11 0.11 -0.06 0.09 6 6 -0.09 -0.14 0.04 0.03 0.03 -0.16 -0.16 -0.06 -0.03 7 1 0.05 -0.13 -0.19 0.06 -0.07 0.11 -0.11 -0.06 -0.09 8 6 0.05 -0.04 -0.02 0.02 -0.02 0.01 -0.14 0.03 0.00 9 1 0.07 0.37 -0.26 -0.07 -0.10 0.58 -0.19 0.53 0.09 10 1 0.33 -0.23 0.20 0.14 0.04 -0.28 0.29 -0.10 -0.08 7 8 9 A A A Frequencies -- 934.1247 934.7897 1025.4990 Red. masses -- 1.3982 1.3592 1.1108 Frc consts -- 0.7188 0.6998 0.6883 IR Inten -- 3.8602 70.1637 1.1477 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.12 0.02 -0.03 -0.11 -0.02 0.01 0.00 2 1 0.06 -0.16 -0.49 -0.06 0.14 0.45 0.05 0.14 0.29 3 1 0.09 -0.10 -0.46 -0.07 0.12 0.47 0.00 -0.15 -0.18 4 6 0.02 -0.02 -0.05 -0.01 0.01 0.04 0.03 -0.02 -0.05 5 1 0.01 0.00 0.03 0.01 0.00 -0.03 0.04 0.17 0.55 6 6 -0.02 -0.02 0.05 -0.01 -0.01 0.04 -0.03 -0.02 0.05 7 1 -0.01 0.00 -0.03 0.01 0.01 -0.03 -0.04 0.17 -0.55 8 6 0.00 0.04 -0.11 0.02 0.03 -0.12 0.02 0.01 0.00 9 1 -0.08 -0.09 0.44 -0.08 -0.12 0.48 0.00 -0.15 0.18 10 1 -0.06 -0.15 0.48 -0.07 -0.15 0.47 -0.05 0.14 -0.29 10 11 12 A A A Frequencies -- 1036.9607 1076.4016 1114.9418 Red. masses -- 1.0860 1.4679 1.5901 Frc consts -- 0.6880 1.0021 1.1646 IR Inten -- 24.9975 0.0206 6.0289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 -0.06 0.02 -0.12 0.01 -0.02 2 1 0.07 -0.09 -0.34 -0.33 -0.17 0.08 0.30 0.17 0.00 3 1 -0.04 0.04 0.23 0.05 0.22 -0.06 -0.17 -0.46 0.12 4 6 -0.01 0.01 0.06 -0.08 0.06 -0.08 0.08 -0.07 0.00 5 1 0.11 -0.12 -0.53 -0.51 -0.06 0.14 0.29 0.05 0.08 6 6 -0.01 -0.01 0.06 0.08 0.06 0.08 0.08 0.07 0.00 7 1 0.11 0.12 -0.54 0.51 -0.06 -0.14 0.29 -0.05 0.08 8 6 -0.01 0.00 0.00 -0.02 -0.06 -0.02 -0.12 -0.01 -0.02 9 1 -0.04 -0.04 0.23 -0.05 0.22 0.06 -0.17 0.46 0.12 10 1 0.07 0.09 -0.34 0.33 -0.17 -0.08 0.30 -0.17 0.00 13 14 15 A A A Frequencies -- 1324.0325 1358.5683 1458.2243 Red. masses -- 1.2770 1.2932 1.1604 Frc consts -- 1.3190 1.4063 1.4538 IR Inten -- 0.3603 0.1232 1.2650 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 -0.02 0.01 -0.08 0.02 -0.01 -0.03 0.01 2 1 0.27 0.20 -0.02 -0.29 -0.20 0.01 0.40 0.15 0.02 3 1 0.01 0.05 -0.02 0.00 -0.04 0.01 0.06 0.46 -0.12 4 6 0.02 -0.06 0.03 -0.03 0.07 -0.02 -0.05 -0.06 0.00 5 1 -0.52 -0.32 0.00 0.51 0.33 -0.02 0.26 0.09 0.02 6 6 0.02 0.06 0.03 0.03 0.07 0.02 -0.05 0.06 0.00 7 1 -0.52 0.32 0.00 -0.51 0.33 0.02 0.26 -0.09 0.02 8 6 0.00 -0.09 -0.02 -0.01 -0.08 -0.02 -0.01 0.03 0.01 9 1 0.01 -0.05 -0.02 0.00 -0.04 -0.01 0.06 -0.46 -0.12 10 1 0.27 -0.20 -0.02 0.29 -0.20 -0.01 0.40 -0.15 0.02 16 17 18 A A A Frequencies -- 1486.0727 1695.9790 1720.2973 Red. masses -- 1.2729 4.7530 3.7034 Frc consts -- 1.6563 8.0549 6.4574 IR Inten -- 6.4749 1.6657 2.0668 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.18 0.20 -0.03 -0.15 -0.18 0.03 2 1 0.39 0.14 0.03 -0.43 0.00 -0.01 0.34 -0.01 0.06 3 1 0.07 0.51 -0.14 0.15 -0.29 0.07 -0.12 0.29 -0.12 4 6 -0.10 -0.03 0.00 -0.26 -0.17 0.02 0.16 0.20 -0.02 5 1 0.16 0.10 0.01 0.18 0.02 0.07 -0.38 -0.03 -0.06 6 6 0.10 -0.03 0.00 0.26 -0.17 -0.02 0.16 -0.20 -0.02 7 1 -0.16 0.10 -0.01 -0.18 0.02 -0.07 -0.38 0.03 -0.06 8 6 0.00 -0.03 -0.01 -0.18 0.20 0.03 -0.15 0.18 0.03 9 1 -0.07 0.51 0.14 -0.15 -0.29 -0.07 -0.12 -0.29 -0.12 10 1 -0.39 0.14 -0.03 0.43 0.00 0.01 0.34 0.01 0.06 19 20 21 A A A Frequencies -- 3141.8199 3154.6586 3165.4502 Red. masses -- 1.0843 1.0790 1.0626 Frc consts -- 6.3061 6.3267 6.2733 IR Inten -- 12.5944 35.9002 6.6082 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.04 0.01 2 1 0.01 -0.02 0.01 -0.07 0.16 -0.06 -0.19 0.47 -0.17 3 1 -0.11 0.01 -0.02 0.24 -0.02 0.04 0.44 -0.04 0.08 4 6 -0.02 0.05 -0.02 0.02 -0.05 0.01 0.00 0.01 0.00 5 1 0.28 -0.61 0.19 -0.26 0.55 -0.17 0.03 -0.08 0.02 6 6 -0.02 -0.05 -0.02 -0.02 -0.05 -0.01 0.00 -0.01 0.00 7 1 0.28 0.61 0.19 0.26 0.55 0.17 0.03 0.08 0.02 8 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 0.04 0.01 9 1 -0.11 -0.01 -0.02 -0.24 -0.02 -0.04 0.44 0.04 0.08 10 1 0.01 0.02 0.01 0.07 0.16 0.06 -0.19 -0.48 -0.17 22 23 24 A A A Frequencies -- 3169.5626 3245.6733 3247.9412 Red. masses -- 1.0698 1.1162 1.1165 Frc consts -- 6.3324 6.9280 6.9396 IR Inten -- 0.1333 23.1308 8.7830 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 0.06 -0.04 0.02 -0.06 0.04 -0.02 2 1 0.18 -0.44 0.16 -0.15 0.40 -0.14 0.15 -0.41 0.15 3 1 -0.40 0.04 -0.07 -0.52 0.03 -0.09 0.52 -0.03 0.09 4 6 0.01 -0.03 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 -0.12 0.25 -0.08 -0.03 0.06 -0.02 0.03 -0.07 0.02 6 6 -0.01 -0.03 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 7 1 0.12 0.25 0.08 -0.03 -0.06 -0.02 -0.03 -0.06 -0.02 8 6 -0.02 0.04 0.01 0.06 0.04 0.02 0.06 0.04 0.02 9 1 0.39 0.04 0.07 -0.53 -0.03 -0.09 -0.51 -0.03 -0.09 10 1 -0.18 -0.44 -0.16 -0.15 -0.41 -0.15 -0.15 -0.41 -0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 -- 83.88044 322.38597 398.61652 X 0.99998 0.00000 0.00582 Y 0.00000 1.00000 -0.00001 Z -0.00582 0.00001 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03259 0.26866 0.21729 Rotational constants (GHZ): 21.51564 5.59808 4.52751 Zero-point vibrational energy 224076.8 (Joules/Mol) 53.55564 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 222.55 396.52 687.62 883.25 1089.38 (Kelvin) 1284.08 1344.00 1344.95 1475.46 1491.95 1548.70 1604.15 1904.99 1954.67 2098.06 2138.12 2440.13 2475.12 4520.37 4538.84 4554.37 4560.29 4669.79 4673.06 Zero-point correction= 0.085346 (Hartree/Particle) Thermal correction to Energy= 0.090051 Thermal correction to Enthalpy= 0.090996 Thermal correction to Gibbs Free Energy= 0.058639 Sum of electronic and zero-point Energies= -155.901143 Sum of electronic and thermal Energies= -155.896438 Sum of electronic and thermal Enthalpies= -155.895494 Sum of electronic and thermal Free Energies= -155.927851 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.508 15.775 68.100 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.892 Vibrational 54.731 9.813 6.324 Vibration 1 0.620 1.897 2.614 Vibration 2 0.677 1.718 1.561 Vibration 3 0.834 1.299 0.716 Vibration 4 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.106654D-26 -26.972022 -62.105375 Total V=0 0.192525D+13 12.284488 28.286079 Vib (Bot) 0.183749D-38 -38.735776 -89.192421 Vib (Bot) 1 0.130912D+01 0.116978 0.269352 Vib (Bot) 2 0.699231D+00 -0.155379 -0.357774 Vib (Bot) 3 0.350572D+00 -0.455223 -1.048190 Vib (Bot) 4 0.239754D+00 -0.620233 -1.428140 Vib (V=0) 0.331691D+01 0.520734 1.199033 Vib (V=0) 1 0.190135D+01 0.279062 0.642565 Vib (V=0) 2 0.135961D+01 0.133413 0.307196 Vib (V=0) 3 0.111066D+01 0.045579 0.104951 Vib (V=0) 4 0.105451D+01 0.023051 0.053077 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.371657D+05 4.570142 10.523142 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010500 -0.000001807 0.000011795 2 1 0.000015360 0.000001823 -0.000002849 3 1 -0.000007523 0.000007703 0.000003053 4 6 -0.000004036 0.000022414 -0.000023288 5 1 0.000001123 -0.000007241 0.000010635 6 6 0.000003863 -0.000006402 0.000002992 7 1 0.000006727 -0.000004730 0.000002699 8 6 -0.000024353 0.000004064 -0.000004729 9 1 0.000004545 -0.000012118 0.000000906 10 1 -0.000006207 -0.000003706 -0.000001213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024353 RMS 0.000009741 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040466 RMS 0.000013767 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 --- 0.00336 0.02390 0.02393 0.03012 0.03066 Eigenvalues --- 0.03932 0.03994 0.10663 0.10913 0.11308 Eigenvalues --- 0.11319 0.13378 0.13676 0.17356 0.17393 Eigenvalues --- 0.34362 0.35210 0.35387 0.36166 0.36373 Eigenvalues --- 0.36554 0.36657 0.61631 0.62944 Angle between quadratic step and forces= 63.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040365 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05451 0.00001 0.00000 0.00002 0.00002 2.05454 R2 2.05255 0.00001 0.00000 0.00002 0.00002 2.05257 R3 2.53068 -0.00002 0.00000 -0.00002 -0.00002 2.53066 R4 2.06085 0.00001 0.00000 0.00002 0.00002 2.06087 R5 2.77818 -0.00002 0.00000 -0.00001 -0.00001 2.77817 R6 2.06086 0.00001 0.00000 0.00001 0.00001 2.06087 R7 2.53067 -0.00002 0.00000 -0.00001 -0.00001 2.53066 R8 2.05256 0.00001 0.00000 0.00001 0.00001 2.05257 R9 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 A1 2.03691 0.00001 0.00000 0.00007 0.00007 2.03698 A2 2.12645 -0.00002 0.00000 -0.00016 -0.00016 2.12629 A3 2.11975 0.00001 0.00000 0.00009 0.00009 2.11985 A4 2.06839 0.00002 0.00000 0.00011 0.00011 2.06850 A5 2.19666 -0.00003 0.00000 -0.00017 -0.00017 2.19649 A6 2.01791 0.00001 0.00000 0.00006 0.00006 2.01796 A7 2.01782 0.00002 0.00000 0.00014 0.00014 2.01796 A8 2.19667 -0.00004 0.00000 -0.00019 -0.00019 2.19649 A9 2.06845 0.00002 0.00000 0.00005 0.00005 2.06850 A10 2.11988 0.00000 0.00000 -0.00003 -0.00003 2.11985 A11 2.12632 0.00000 0.00000 -0.00003 -0.00003 2.12629 A12 2.03692 0.00001 0.00000 0.00006 0.00006 2.03698 D1 -3.08304 0.00000 0.00000 0.00010 0.00010 -3.08294 D2 0.03446 0.00000 0.00000 -0.00005 -0.00005 0.03441 D3 0.04532 0.00000 0.00000 0.00018 0.00018 0.04550 D4 -3.12036 0.00000 0.00000 0.00003 0.00003 -3.12033 D5 -2.63620 0.00000 0.00000 -0.00036 -0.00036 -2.63655 D6 0.52910 0.00000 0.00000 -0.00044 -0.00044 0.52865 D7 0.48192 0.00000 0.00000 -0.00050 -0.00050 0.48142 D8 -2.63597 -0.00001 0.00000 -0.00058 -0.00058 -2.63655 D9 -3.12048 0.00000 0.00000 0.00015 0.00015 -3.12033 D10 0.03436 0.00000 0.00000 0.00006 0.00006 0.03441 D11 0.04544 0.00000 0.00000 0.00006 0.00006 0.04550 D12 -3.08291 0.00000 0.00000 -0.00003 -0.00003 -3.08294 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001110 0.001800 YES RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-1.873800D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0862 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3392 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0906 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4702 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0906 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3392 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0862 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.7065 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8365 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.4529 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.5101 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.8591 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.6176 -DE/DX = 0.0 ! ! A7 A(4,6,7) 115.6128 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.8601 -DE/DX = 0.0 ! ! A9 A(7,6,8) 118.5137 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.46 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.829 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.7069 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -176.6452 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.9746 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 2.5968 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -178.7834 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -151.0431 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 30.315 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 27.6118 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -151.0301 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -178.7903 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 1.9685 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 2.6033 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -176.6378 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RB3LYP|6-31G(d)|C4H6|WD812|09-Nov- 2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||i)631||0,1|C,-10.0014744049,-0.536603902,-0.1758134077|H,-9.68 82189511,-0.4617835042,-1.2142169876|H,-11.0672686901,-0.4604983895,0. 0192362267|C,-9.1216054041,-0.7280814339,0.8154312586|H,-9.4999811545, -0.8505741259,1.830879479|C,-7.6619921964,-0.8198422537,0.6655891526|H ,-7.1495576432,-1.4333058046,1.4074759441|C,-6.9292339429,-0.203778809 4,-0.2708473186|H,-5.8528474426,-0.3377586235,-0.3273913307|H,-7.37775 77202,0.4630672768,-1.0030885763||Version=EM64W-G09RevD.01|State=1-A|H F=-155.9864897|RMSD=9.185e-009|RMSF=9.741e-006|ZeroPoint=0.0853463|The rmal=0.0900514|Dipole=0.0033309,-0.0182471,0.0436854|DipoleDeriv=-0.06 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You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 09 19:17:32 2014.