Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6132. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\anti2\an ti2 at correct b3lyp631gD optfreq.chk Default route: MaxDisk=10GB -------------------------------------------------- # opt=calcfc freq b3lyp/6-31g(d) geom=connectivity -------------------------------------------------- 1/10=4,14=-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=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.4853 -0.37734 0.0023 H 0.20543 -0.99755 -0.82348 H 0.58035 -0.97753 0.88301 C -0.59533 0.69657 0.22712 H -0.31547 1.31678 1.0529 H -0.69038 1.29675 -0.65359 C 1.83193 0.3052 -0.30156 H 1.85115 1.25632 -0.79135 C -1.94196 0.01403 0.53098 H -2.21095 -0.21247 1.54155 C -2.7863 -0.29974 -0.48154 H -3.72195 -0.77397 -0.27041 H -2.51731 -0.07324 -1.49211 C 2.99261 -0.29881 0.05138 H 3.92825 0.17542 -0.15975 H 2.97338 -1.24993 0.54117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.54 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.54 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.54 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R9 R(7,14) 1.3552 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3552 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 109.4712 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 109.4712 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.4712 calculate D2E/DX2 analytically ! ! A9 A(1,4,9) 109.4712 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 109.4712 calculate D2E/DX2 analytically ! ! A11 A(5,4,9) 109.4712 calculate D2E/DX2 analytically ! ! A12 A(6,4,9) 109.4712 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 120.0 calculate D2E/DX2 analytically ! ! A14 A(1,7,14) 120.0 calculate D2E/DX2 analytically ! ! A15 A(8,7,14) 120.0 calculate D2E/DX2 analytically ! ! A16 A(4,9,10) 120.0 calculate D2E/DX2 analytically ! ! A17 A(4,9,11) 120.0 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 120.0 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 120.0 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 120.0 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 120.0 calculate D2E/DX2 analytically ! ! A22 A(7,14,15) 120.0 calculate D2E/DX2 analytically ! ! A23 A(7,14,16) 120.0 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -60.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,9) 60.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 60.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,9) -60.0 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) -60.0 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) 60.0 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,9) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 90.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,14) -90.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,8) -150.0 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,14) 30.0 calculate D2E/DX2 analytically ! ! D14 D(4,1,7,8) -30.0 calculate D2E/DX2 analytically ! ! D15 D(4,1,7,14) 150.0 calculate D2E/DX2 analytically ! ! D16 D(1,4,9,10) 90.0 calculate D2E/DX2 analytically ! ! D17 D(1,4,9,11) -90.0 calculate D2E/DX2 analytically ! ! D18 D(5,4,9,10) -30.0 calculate D2E/DX2 analytically ! ! D19 D(5,4,9,11) 150.0 calculate D2E/DX2 analytically ! ! D20 D(6,4,9,10) -150.0 calculate D2E/DX2 analytically ! ! D21 D(6,4,9,11) 30.0 calculate D2E/DX2 analytically ! ! D22 D(1,7,14,15) -179.9999 calculate D2E/DX2 analytically ! ! D23 D(1,7,14,16) -0.0001 calculate D2E/DX2 analytically ! ! D24 D(8,7,14,15) 0.0001 calculate D2E/DX2 analytically ! ! D25 D(8,7,14,16) 179.9999 calculate D2E/DX2 analytically ! ! D26 D(4,9,11,12) -179.9999 calculate D2E/DX2 analytically ! ! D27 D(4,9,11,13) 0.0001 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,12) 0.0001 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,13) -179.9999 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.485301 -0.377345 0.002303 2 1 0 0.205435 -0.997553 -0.823480 3 1 0 0.580352 -0.977530 0.883009 4 6 0 -0.595332 0.696569 0.227118 5 1 0 -0.315466 1.316778 1.052901 6 1 0 -0.690383 1.296755 -0.653588 7 6 0 1.831928 0.305195 -0.301562 8 1 0 1.851154 1.256319 -0.791351 9 6 0 -1.941959 0.014029 0.530983 10 1 0 -2.210951 -0.212468 1.541548 11 6 0 -2.786302 -0.299738 -0.481541 12 1 0 -3.721947 -0.773968 -0.270414 13 1 0 -2.517310 -0.073241 -1.492106 14 6 0 2.992610 -0.298808 0.051376 15 1 0 3.928254 0.175425 -0.159749 16 1 0 2.973384 -1.249932 0.541166 --------------------------------------------------------------------- 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 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514810 2.732978 8 H 2.272510 2.790944 3.067328 2.708485 2.845902 9 C 2.514810 2.732978 2.732978 1.540000 2.148263 10 H 3.109057 3.471114 2.968226 2.272510 2.483996 11 C 3.308098 3.091012 3.695370 2.509019 3.327561 12 H 4.234692 3.972430 4.458879 3.490808 4.210284 13 H 3.367701 2.952076 4.006797 2.691160 3.641062 14 C 2.509019 3.003659 2.640315 3.727598 3.815303 15 H 3.490808 3.959268 3.691218 4.569911 4.558767 16 H 2.691160 3.096368 2.432624 4.077159 4.203142 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.545590 1.070000 0.000000 9 C 2.148263 3.875582 4.204707 0.000000 10 H 3.067328 4.473243 4.909221 1.070000 0.000000 11 C 2.640315 4.661157 4.901357 1.355200 2.105120 12 H 3.691218 5.657835 5.954234 2.105120 2.425200 13 H 2.432625 4.525095 4.619769 2.105120 3.052261 14 C 4.075197 1.355200 2.105120 4.967682 5.413420 15 H 4.778396 2.105120 2.425200 5.912915 6.382375 16 H 4.619117 2.105120 3.052261 5.075264 5.380932 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853295 0.000000 14 C 5.803432 6.739035 5.726468 0.000000 15 H 6.739035 7.709680 6.586524 1.070000 0.000000 16 H 5.926448 6.761114 5.972145 1.070000 1.853295 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.485301 -0.377345 0.002303 2 1 0 0.205435 -0.997553 -0.823480 3 1 0 0.580352 -0.977530 0.883009 4 6 0 -0.595332 0.696569 0.227118 5 1 0 -0.315466 1.316778 1.052901 6 1 0 -0.690383 1.296755 -0.653588 7 6 0 1.831928 0.305195 -0.301562 8 1 0 1.851154 1.256319 -0.791351 9 6 0 -1.941959 0.014029 0.530983 10 1 0 -2.210951 -0.212468 1.541548 11 6 0 -2.786302 -0.299738 -0.481541 12 1 0 -3.721947 -0.773968 -0.270414 13 1 0 -2.517310 -0.073241 -1.492106 14 6 0 2.992610 -0.298808 0.051376 15 1 0 3.928254 0.175425 -0.159749 16 1 0 2.973384 -1.249932 0.541166 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7926528 1.3899080 1.3739646 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4955488290 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.52D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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=19626819. 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) = -234.599924719 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573732. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.26D-02 5.76D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.63D-03 2.33D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.43D-05 7.96D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.19D-08 3.57D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.19D-11 7.45D-07. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.15D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 244 with 51 vectors. 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) (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) (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 -- -10.18648 -10.18544 -10.18058 -10.18016 -10.17275 Alpha occ. eigenvalues -- -10.17162 -0.80604 -0.76154 -0.70595 -0.62624 Alpha occ. eigenvalues -- -0.56132 -0.55086 -0.47773 -0.45376 -0.44136 Alpha occ. eigenvalues -- -0.40564 -0.39643 -0.37195 -0.35642 -0.35098 Alpha occ. eigenvalues -- -0.32206 -0.24942 -0.24352 Alpha virt. eigenvalues -- 0.01404 0.02396 0.11194 0.12703 0.13203 Alpha virt. eigenvalues -- 0.14121 0.15290 0.17384 0.18637 0.19432 Alpha virt. eigenvalues -- 0.20500 0.21451 0.25726 0.28040 0.30561 Alpha virt. eigenvalues -- 0.35113 0.35212 0.49265 0.51639 0.53835 Alpha virt. eigenvalues -- 0.54304 0.55257 0.58453 0.60362 0.61811 Alpha virt. eigenvalues -- 0.63432 0.66416 0.67808 0.68147 0.69824 Alpha virt. eigenvalues -- 0.74776 0.75503 0.84431 0.85508 0.86776 Alpha virt. eigenvalues -- 0.87898 0.89718 0.91169 0.92544 0.94205 Alpha virt. eigenvalues -- 0.95756 0.96152 0.97555 1.00808 1.09198 Alpha virt. eigenvalues -- 1.13619 1.17751 1.23625 1.27468 1.34184 Alpha virt. eigenvalues -- 1.43323 1.46943 1.51541 1.57997 1.65479 Alpha virt. eigenvalues -- 1.66782 1.69604 1.77606 1.84136 1.90165 Alpha virt. eigenvalues -- 1.93575 1.96949 1.97663 2.05118 2.06543 Alpha virt. eigenvalues -- 2.10169 2.14593 2.18813 2.24221 2.25529 Alpha virt. eigenvalues -- 2.32051 2.34420 2.41935 2.44534 2.53222 Alpha virt. eigenvalues -- 2.59507 2.62358 2.74460 2.77779 2.80937 Alpha virt. eigenvalues -- 2.89051 4.10574 4.13479 4.19655 4.29878 Alpha virt. eigenvalues -- 4.39204 4.52441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.036594 0.371341 0.375334 0.364983 -0.040830 -0.038296 2 H 0.371341 0.573445 -0.033564 -0.040645 0.006221 -0.005250 3 H 0.375334 -0.033564 0.578241 -0.038673 -0.005229 0.005740 4 C 0.364983 -0.040645 -0.038673 5.034204 0.369505 0.377607 5 H -0.040830 0.006221 -0.005229 0.369505 0.588651 -0.037101 6 H -0.038296 -0.005250 0.005740 0.377607 -0.037101 0.582030 7 C 0.369388 -0.033532 -0.034605 -0.038837 -0.000141 -0.003947 8 H -0.055777 0.001805 0.004456 -0.002408 0.000444 0.003806 9 C -0.048057 -0.002013 -0.000385 0.377818 -0.029564 -0.034452 10 H 0.000662 -0.000070 0.001765 -0.047648 -0.003698 0.004468 11 C -0.006838 0.004501 0.000064 -0.036564 0.003971 -0.008600 12 H -0.000028 -0.000138 0.000002 0.004914 -0.000223 0.000079 13 H 0.000368 0.000845 0.000066 -0.012247 0.000205 0.005602 14 C -0.033940 -0.003840 -0.007246 0.001806 0.000443 0.000205 15 H 0.004944 -0.000192 0.000097 -0.000168 -0.000021 0.000006 16 H -0.013024 0.000695 0.005314 0.000257 0.000021 0.000008 7 8 9 10 11 12 1 C 0.369388 -0.055777 -0.048057 0.000662 -0.006838 -0.000028 2 H -0.033532 0.001805 -0.002013 -0.000070 0.004501 -0.000138 3 H -0.034605 0.004456 -0.000385 0.001765 0.000064 0.000002 4 C -0.038837 -0.002408 0.377818 -0.047648 -0.036564 0.004914 5 H -0.000141 0.000444 -0.029564 -0.003698 0.003971 -0.000223 6 H -0.003947 0.003806 -0.034452 0.004468 -0.008600 0.000079 7 C 4.827842 0.371203 0.004845 -0.000097 0.000203 0.000002 8 H 0.371203 0.597125 0.000131 0.000002 -0.000002 0.000000 9 C 0.004845 0.000131 4.828555 0.369583 0.674043 -0.028555 10 H -0.000097 0.000002 0.369583 0.592831 -0.047095 -0.007510 11 C 0.000203 -0.000002 0.674043 -0.047095 5.004670 0.368965 12 H 0.000002 0.000000 -0.028555 -0.007510 0.368965 0.566158 13 H -0.000072 0.000001 -0.038901 0.006058 0.373265 -0.041800 14 C 0.667699 -0.047643 -0.000154 0.000004 -0.000004 0.000000 15 H -0.026500 -0.007353 0.000002 0.000000 0.000000 0.000000 16 H -0.036190 0.006074 -0.000003 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000368 -0.033940 0.004944 -0.013024 2 H 0.000845 -0.003840 -0.000192 0.000695 3 H 0.000066 -0.007246 0.000097 0.005314 4 C -0.012247 0.001806 -0.000168 0.000257 5 H 0.000205 0.000443 -0.000021 0.000021 6 H 0.005602 0.000205 0.000006 0.000008 7 C -0.000072 0.667699 -0.026500 -0.036190 8 H 0.000001 -0.047643 -0.007353 0.006074 9 C -0.038901 -0.000154 0.000002 -0.000003 10 H 0.006058 0.000004 0.000000 0.000000 11 C 0.373265 -0.000004 0.000000 0.000000 12 H -0.041800 0.000000 0.000000 0.000000 13 H 0.570848 0.000001 0.000000 0.000000 14 C 0.000001 5.022949 0.366053 0.372312 15 H 0.000000 0.366053 0.568657 -0.042107 16 H 0.000000 0.372312 -0.042107 0.570347 Mulliken charges: 1 1 C -0.286825 2 H 0.160391 3 H 0.148623 4 C -0.313902 5 H 0.147345 6 H 0.148095 7 C -0.067262 8 H 0.128134 9 C -0.072894 10 H 0.130743 11 C -0.330579 12 H 0.138135 13 H 0.135762 14 C -0.338644 15 H 0.136582 16 H 0.136297 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022189 4 C -0.018462 7 C 0.060872 9 C 0.057849 11 C -0.056683 14 C -0.065765 APT charges: 1 1 C -0.724227 2 H 0.354520 3 H 0.360344 4 C -0.807661 5 H 0.383833 6 H 0.361782 7 C -0.929380 8 H 0.394650 9 C -0.840188 10 H 0.474245 11 C -0.537781 12 H 0.688984 13 H 0.259927 14 C -0.454222 15 H 0.678203 16 H 0.336969 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009363 4 C -0.062046 7 C -0.534730 9 C -0.365942 11 C 0.411131 14 C 0.560950 Electronic spatial extent (au): = 897.5882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0567 Y= 0.0752 Z= 0.1092 Tot= 0.1442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9294 YY= -38.3497 ZZ= -37.2522 XY= 1.0323 XZ= -0.2006 YZ= -1.3628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7523 YY= -0.1726 ZZ= 0.9249 XY= 1.0323 XZ= -0.2006 YZ= -1.3628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1364 YYY= 0.8484 ZZZ= 0.9360 XYY= 3.7257 XXY= -3.8492 XXZ= 0.6689 XZZ= -5.2609 YZZ= 0.2980 YYZ= 0.1619 XYZ= -2.1838 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -998.7572 YYYY= -108.4702 ZZZZ= -93.4015 XXXY= 25.7076 XXXZ= -3.8796 YYYX= -1.4169 YYYZ= -2.5206 ZZZX= -0.2050 ZZZY= -1.5281 XXYY= -192.5753 XXZZ= -191.3468 YYZZ= -32.8869 XXYZ= -9.1602 YYXZ= 0.0792 ZZXY= 0.5227 N-N= 2.124955488290D+02 E-N=-9.671202174903D+02 KE= 2.323549076887D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.000 0.402 66.980 17.221 -4.775 78.266 Calling FoFJK, ICntrl= 100147 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 0.018163035 0.043532467 -0.006265111 2 1 -0.006886022 -0.011875486 -0.012817428 3 1 0.002356292 -0.012861060 0.011892729 4 6 -0.021546711 -0.037537761 0.011745396 5 1 0.006159100 0.012860925 0.011972314 6 1 -0.001773035 0.011230317 -0.013267841 7 6 0.014259278 -0.042694188 0.021165212 8 1 -0.002930463 0.011381738 -0.007050272 9 6 -0.001991401 0.011260042 -0.042739810 10 1 -0.000438967 -0.002735248 0.013108313 11 6 0.019458500 0.006352725 0.035029522 12 1 -0.010977041 -0.006442965 -0.002591786 13 1 -0.000957569 0.001962823 -0.012769064 14 6 -0.029856042 0.024649682 -0.012677332 15 1 0.013008718 0.001326622 -0.000819502 16 1 0.003952330 -0.010410633 0.006084659 ------------------------------------------------------------------- Cartesian Forces: Max 0.043532467 RMS 0.017300340 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019918028 RMS 0.007992617 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00018 0.00062 0.00330 0.01940 0.01979 Eigenvalues --- 0.03099 0.03155 0.04109 0.04116 0.04367 Eigenvalues --- 0.04521 0.04643 0.04916 0.07388 0.07455 Eigenvalues --- 0.10000 0.10533 0.10630 0.11022 0.11366 Eigenvalues --- 0.12898 0.13215 0.13894 0.16385 0.17762 Eigenvalues --- 0.17947 0.21586 0.26805 0.27488 0.30968 Eigenvalues --- 0.38827 0.39031 0.39410 0.39464 0.39747 Eigenvalues --- 0.39774 0.39921 0.39930 0.40031 0.40038 Eigenvalues --- 0.57336 0.57407 RFO step: Lambda=-1.59710900D-02 EMin=-1.78314872D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13126095 RMS(Int)= 0.06269478 Iteration 2 RMS(Cart)= 0.09743067 RMS(Int)= 0.00616990 Iteration 3 RMS(Cart)= 0.00784958 RMS(Int)= 0.00020411 Iteration 4 RMS(Cart)= 0.00004813 RMS(Int)= 0.00019965 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01858 0.00000 0.05083 0.05083 2.07283 R2 2.02201 0.01721 0.00000 0.04513 0.04513 2.06713 R3 2.91018 0.00641 0.00000 0.01897 0.01897 2.92915 R4 2.91018 -0.00966 0.00000 -0.06959 -0.06959 2.84058 R5 2.02201 0.01831 0.00000 0.04617 0.04617 2.06817 R6 2.02201 0.01738 0.00000 0.04597 0.04597 2.06798 R7 2.91018 -0.01102 0.00000 -0.06040 -0.06040 2.84978 R8 2.02201 0.01329 0.00000 0.03682 0.03682 2.05882 R9 2.56096 -0.01992 0.00000 -0.04142 -0.04142 2.51954 R10 2.02201 0.01307 0.00000 0.03509 0.03509 2.05710 R11 2.56096 -0.01982 0.00000 -0.04114 -0.04114 2.51982 R12 2.02201 0.01194 0.00000 0.02908 0.02908 2.05108 R13 2.02201 0.01223 0.00000 0.03235 0.03235 2.05435 R14 2.02201 0.01213 0.00000 0.02924 0.02924 2.05124 R15 2.02201 0.01196 0.00000 0.03108 0.03108 2.05309 A1 1.91063 -0.00022 0.00000 -0.03721 -0.03741 1.87322 A2 1.91063 -0.00399 0.00000 -0.02531 -0.02581 1.88483 A3 1.91063 -0.00143 0.00000 0.01347 0.01371 1.92435 A4 1.91063 -0.00088 0.00000 0.00495 0.00438 1.91502 A5 1.91063 -0.00414 0.00000 -0.00223 -0.00270 1.90793 A6 1.91063 0.01066 0.00000 0.04633 0.04594 1.95657 A7 1.91063 -0.00357 0.00000 -0.01662 -0.01703 1.89361 A8 1.91063 -0.00100 0.00000 -0.00595 -0.00650 1.90413 A9 1.91063 0.00936 0.00000 0.04542 0.04513 1.95577 A10 1.91063 -0.00018 0.00000 -0.03094 -0.03121 1.87943 A11 1.91063 -0.00121 0.00000 0.00461 0.00469 1.91532 A12 1.91063 -0.00340 0.00000 0.00348 0.00327 1.91390 A13 2.09440 -0.01077 0.00000 -0.07092 -0.07092 2.02348 A14 2.09440 0.01506 0.00000 0.08721 0.08721 2.18160 A15 2.09440 -0.00429 0.00000 -0.01629 -0.01629 2.07810 A16 2.09440 -0.00939 0.00000 -0.06165 -0.06169 2.03270 A17 2.09440 0.01329 0.00000 0.07725 0.07720 2.17159 A18 2.09440 -0.00390 0.00000 -0.01560 -0.01565 2.07875 A19 2.09440 0.00391 0.00000 0.02962 0.02962 2.12402 A20 2.09440 0.00221 0.00000 0.02561 0.02560 2.12000 A21 2.09440 -0.00612 0.00000 -0.05523 -0.05523 2.03916 A22 2.09440 0.00382 0.00000 0.02758 0.02758 2.12197 A23 2.09440 0.00232 0.00000 0.02636 0.02636 2.12075 A24 2.09440 -0.00615 0.00000 -0.05394 -0.05394 2.04046 D1 -3.14159 -0.00006 0.00000 0.00117 0.00123 -3.14036 D2 -1.04720 -0.00307 0.00000 -0.05054 -0.05024 -1.09743 D3 1.04720 -0.00212 0.00000 -0.02211 -0.02180 1.02540 D4 1.04720 0.00319 0.00000 0.05921 0.05908 1.10627 D5 3.14159 0.00017 0.00000 0.00750 0.00761 -3.13399 D6 -1.04720 0.00113 0.00000 0.03593 0.03604 -1.01116 D7 -1.04720 0.00227 0.00000 0.03054 0.03012 -1.01707 D8 1.04720 -0.00075 0.00000 -0.02117 -0.02135 1.02585 D9 3.14159 0.00021 0.00000 0.00726 0.00709 -3.13450 D10 1.57080 0.00065 0.00000 -0.39006 -0.38978 1.18101 D11 -1.57080 0.00075 0.00000 -0.39307 -0.39276 -1.96356 D12 -2.61799 -0.00302 0.00000 -0.42874 -0.42887 -3.04687 D13 0.52360 -0.00292 0.00000 -0.43175 -0.43185 0.09175 D14 -0.52360 -0.00011 0.00000 -0.39567 -0.39587 -0.91946 D15 2.61799 -0.00001 0.00000 -0.39869 -0.39884 2.21915 D16 1.57080 -0.00169 0.00000 -0.07489 -0.07479 1.49601 D17 -1.57080 -0.00089 0.00000 -0.05632 -0.05640 -1.62720 D18 -0.52360 -0.00230 0.00000 -0.08518 -0.08527 -0.60887 D19 2.61799 -0.00150 0.00000 -0.06661 -0.06688 2.55111 D20 -2.61799 0.00074 0.00000 -0.05223 -0.05196 -2.66996 D21 0.52360 0.00154 0.00000 -0.03366 -0.03358 0.49002 D22 -3.14159 -0.00052 0.00000 -0.00638 -0.00635 3.13524 D23 0.00000 -0.00049 0.00000 -0.00540 -0.00537 -0.00538 D24 0.00000 -0.00042 0.00000 -0.00939 -0.00942 -0.00942 D25 3.14159 -0.00039 0.00000 -0.00841 -0.00844 3.13315 D26 -3.14159 -0.00147 0.00000 -0.02380 -0.02394 3.11766 D27 0.00000 -0.00135 0.00000 -0.02816 -0.02830 -0.02829 D28 0.00000 -0.00067 0.00000 -0.00523 -0.00510 -0.00510 D29 -3.14159 -0.00056 0.00000 -0.00959 -0.00946 3.13214 Item Value Threshold Converged? Maximum Force 0.019918 0.000450 NO RMS Force 0.007993 0.000300 NO Maximum Displacement 0.786910 0.001800 NO RMS Displacement 0.217839 0.001200 NO Predicted change in Energy=-1.082599D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510159 -0.442229 -0.124263 2 1 0 0.169642 -0.999461 -1.005581 3 1 0 0.601528 -1.157586 0.698228 4 6 0 -0.569329 0.615526 0.219953 5 1 0 -0.237008 1.177638 1.098230 6 1 0 -0.657779 1.320746 -0.612146 7 6 0 1.850746 0.183590 -0.390169 8 1 0 1.865115 0.982836 -1.130419 9 6 0 -1.911477 -0.014189 0.496123 10 1 0 -2.086521 -0.356198 1.514637 11 6 0 -2.864531 -0.189743 -0.419795 12 1 0 -3.807700 -0.668767 -0.176828 13 1 0 -2.733980 0.144725 -1.445909 14 6 0 2.989890 -0.165689 0.208155 15 1 0 3.930156 0.320999 -0.031183 16 1 0 3.019858 -0.951711 0.957581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096896 0.000000 3 H 1.093880 1.764792 0.000000 4 C 1.550040 2.157821 2.177975 0.000000 5 H 2.162572 3.054692 2.513248 1.094431 0.000000 6 H 2.170298 2.494550 3.073282 1.094325 1.767177 7 C 1.503172 2.145798 2.131644 2.532899 2.749941 8 H 2.208861 2.611458 3.085775 2.808013 3.069812 9 C 2.536222 2.748988 2.768284 1.508037 2.141690 10 H 3.071831 3.443190 2.921362 2.218632 2.438596 11 C 3.397003 3.194526 3.768324 2.515093 3.328365 12 H 4.324118 4.076204 4.521721 3.506265 4.217207 13 H 3.551859 3.151837 4.173602 2.771727 3.711392 14 C 2.517149 3.181529 2.632167 3.643964 3.606887 15 H 3.505362 4.102991 3.714569 4.516102 4.401666 16 H 2.780026 3.461215 2.440895 3.985296 3.893724 6 7 8 9 10 6 H 0.000000 7 C 2.763168 0.000000 8 H 2.597650 1.089482 0.000000 9 C 2.140577 3.870265 4.231117 0.000000 10 H 3.062132 4.407009 4.940118 1.088568 0.000000 11 C 2.681106 4.730126 4.924377 1.333430 2.091658 12 H 3.750955 5.726258 5.984811 2.115891 2.433354 13 H 2.527607 4.704871 4.685472 2.115007 3.071638 14 C 4.023416 1.333281 2.091891 4.912157 5.245297 15 H 4.731402 2.114640 2.431202 5.874954 6.248885 16 H 4.599252 2.114748 3.071749 5.040829 5.171078 11 12 13 14 15 11 C 0.000000 12 H 1.085387 0.000000 13 H 1.087117 1.850732 0.000000 14 C 5.888052 6.827044 5.966153 0.000000 15 H 6.824929 7.802261 6.814928 1.085472 0.000000 16 H 6.091288 6.926939 6.331318 1.086447 1.850970 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506296 -0.074483 -0.448561 2 1 0 0.154737 0.476700 -1.329346 3 1 0 0.607196 -1.124019 -0.739880 4 6 0 -0.568253 0.059554 0.660495 5 1 0 -0.224924 -0.486869 1.544421 6 1 0 -0.666359 1.113419 0.938509 7 6 0 1.843951 0.449607 -0.006368 8 1 0 1.849834 1.462252 0.395486 9 6 0 -1.907349 -0.475493 0.219221 10 1 0 -2.070221 -1.543732 0.350824 11 6 0 -2.871576 0.264945 -0.328552 12 1 0 -3.812028 -0.170901 -0.650503 13 1 0 -2.753290 1.336314 -0.469978 14 6 0 2.990059 -0.228631 -0.070146 15 1 0 3.927658 0.207216 0.260300 16 1 0 3.028630 -1.243377 -0.456370 --------------------------------------------------------------------- Rotational constants (GHZ): 14.8227019 1.3675411 1.3609617 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.3023455390 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.49D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\anti2\anti2 at correct b3lyp631gD optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.846174 -0.532880 -0.005145 -0.001456 Ang= -64.40 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=19626819. 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) = -234.610272779 A.U. after 13 cycles NFock= 13 Conv=0.56D-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 0.000978201 0.005043880 0.001311911 2 1 -0.000373986 -0.001038143 -0.000994022 3 1 -0.000685669 -0.002672649 0.000839408 4 6 -0.001690257 -0.005406162 0.000939687 5 1 0.000712035 0.002430840 0.000483795 6 1 0.000530504 0.001623682 -0.001386444 7 6 0.000815491 -0.002105164 0.000360303 8 1 0.000089896 0.000812425 -0.001538544 9 6 -0.000198284 0.002208282 -0.001654048 10 1 0.000365630 -0.001734932 0.001105682 11 6 -0.000077183 0.000272905 0.001703903 12 1 -0.000941759 -0.000577931 -0.000475556 13 1 -0.000482784 0.000400716 -0.001090901 14 6 -0.000783847 0.001622180 -0.000760427 15 1 0.001152776 0.000070797 0.000335559 16 1 0.000589237 -0.000950727 0.000819693 ------------------------------------------------------------------- Cartesian Forces: Max 0.005406162 RMS 0.001558489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002320495 RMS 0.000875565 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.03D-02 DEPred=-1.08D-02 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 5.0454D-01 3.1390D+00 Trust test= 9.56D-01 RLast= 1.05D+00 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00022 0.00062 0.00330 0.01940 0.01978 Eigenvalues --- 0.03106 0.03154 0.04108 0.04115 0.04362 Eigenvalues --- 0.04513 0.04631 0.04910 0.07382 0.07452 Eigenvalues --- 0.10003 0.10490 0.10634 0.11005 0.11367 Eigenvalues --- 0.12854 0.13231 0.13901 0.16425 0.17515 Eigenvalues --- 0.17915 0.21290 0.26902 0.27478 0.30724 Eigenvalues --- 0.36963 0.38840 0.39032 0.39410 0.39624 Eigenvalues --- 0.39760 0.39909 0.39925 0.39954 0.40034 Eigenvalues --- 0.57343 0.57824 RFO step: Lambda=-1.74853560D-03 EMin=-2.18043292D-04 Quartic linear search produced a step of 0.13532. Iteration 1 RMS(Cart)= 0.15910584 RMS(Int)= 0.08746327 Iteration 2 RMS(Cart)= 0.13885336 RMS(Int)= 0.01939750 Iteration 3 RMS(Cart)= 0.03183387 RMS(Int)= 0.00046762 Iteration 4 RMS(Cart)= 0.00067536 RMS(Int)= 0.00003331 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.00003331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07283 0.00144 0.00688 -0.00532 0.00156 2.07439 R2 2.06713 0.00232 0.00611 -0.00509 0.00101 2.06815 R3 2.92915 0.00063 0.00257 0.00221 0.00478 2.93393 R4 2.84058 0.00158 -0.00942 0.00316 -0.00625 2.83433 R5 2.06817 0.00185 0.00625 -0.00480 0.00145 2.06962 R6 2.06798 0.00206 0.00622 -0.00569 0.00053 2.06850 R7 2.84978 0.00088 -0.00817 0.00350 -0.00468 2.84510 R8 2.05882 0.00165 0.00498 -0.00397 0.00101 2.05983 R9 2.51954 0.00079 -0.00561 0.01162 0.00601 2.52555 R10 2.05710 0.00152 0.00475 -0.00351 0.00124 2.05833 R11 2.51982 0.00096 -0.00557 0.01115 0.00559 2.52541 R12 2.05108 0.00097 0.00393 -0.00438 -0.00044 2.05064 R13 2.05435 0.00109 0.00438 -0.00528 -0.00090 2.05345 R14 2.05124 0.00096 0.00396 -0.00456 -0.00060 2.05064 R15 2.05309 0.00126 0.00421 -0.00504 -0.00083 2.05225 A1 1.87322 -0.00040 -0.00506 0.00150 -0.00359 1.86964 A2 1.88483 -0.00017 -0.00349 -0.00202 -0.00557 1.87925 A3 1.92435 -0.00074 0.00186 -0.00055 0.00133 1.92567 A4 1.91502 -0.00057 0.00059 0.00388 0.00440 1.91941 A5 1.90793 0.00022 -0.00037 0.00421 0.00377 1.91170 A6 1.95657 0.00157 0.00622 -0.00672 -0.00057 1.95600 A7 1.89361 -0.00055 -0.00230 0.00040 -0.00195 1.89166 A8 1.90413 -0.00014 -0.00088 0.00658 0.00563 1.90977 A9 1.95577 0.00113 0.00611 -0.01106 -0.00498 1.95078 A10 1.87943 -0.00053 -0.00422 -0.00165 -0.00590 1.87352 A11 1.91532 0.00010 0.00063 0.00434 0.00498 1.92030 A12 1.91390 -0.00008 0.00044 0.00172 0.00213 1.91604 A13 2.02348 -0.00059 -0.00960 0.00675 -0.00287 2.02060 A14 2.18160 0.00110 0.01180 -0.01054 0.00124 2.18284 A15 2.07810 -0.00052 -0.00220 0.00376 0.00153 2.07963 A16 2.03270 -0.00086 -0.00835 -0.00016 -0.00857 2.02413 A17 2.17159 0.00152 0.01045 -0.00301 0.00737 2.17896 A18 2.07875 -0.00067 -0.00212 0.00288 0.00069 2.07944 A19 2.12402 0.00052 0.00401 -0.00402 -0.00001 2.12400 A20 2.12000 0.00031 0.00346 -0.00281 0.00065 2.12065 A21 2.03916 -0.00083 -0.00747 0.00683 -0.00065 2.03852 A22 2.12197 0.00061 0.00373 -0.00176 0.00198 2.12395 A23 2.12075 0.00025 0.00357 -0.00495 -0.00139 2.11937 A24 2.04046 -0.00086 -0.00730 0.00671 -0.00059 2.03986 D1 -3.14036 0.00025 0.00017 0.01176 0.01194 -3.12842 D2 -1.09743 -0.00077 -0.00680 0.01366 0.00690 -1.09054 D3 1.02540 -0.00023 -0.00295 0.01311 0.01019 1.03559 D4 1.10627 0.00113 0.00799 0.00900 0.01698 1.12326 D5 -3.13399 0.00011 0.00103 0.01090 0.01195 -3.12204 D6 -1.01116 0.00065 0.00488 0.01034 0.01524 -0.99592 D7 -1.01707 0.00020 0.00408 0.00545 0.00948 -1.00759 D8 1.02585 -0.00082 -0.00289 0.00735 0.00444 1.03029 D9 -3.13450 -0.00028 0.00096 0.00680 0.00773 -3.12677 D10 1.18101 0.00006 -0.05275 -0.39826 -0.45097 0.73004 D11 -1.96356 0.00000 -0.05315 -0.41099 -0.46409 -2.42765 D12 -3.04687 -0.00073 -0.05804 -0.39423 -0.45229 2.78403 D13 0.09175 -0.00079 -0.05844 -0.40696 -0.46541 -0.37366 D14 -0.91946 -0.00025 -0.05357 -0.39084 -0.44444 -1.36391 D15 2.21915 -0.00031 -0.05397 -0.40358 -0.45756 1.76159 D16 1.49601 -0.00106 -0.01012 -0.33368 -0.34377 1.15224 D17 -1.62720 -0.00075 -0.00763 -0.31506 -0.32273 -1.94992 D18 -0.60887 -0.00118 -0.01154 -0.32989 -0.34142 -0.95029 D19 2.55111 -0.00087 -0.00905 -0.31127 -0.32038 2.23073 D20 -2.66996 -0.00054 -0.00703 -0.33150 -0.33848 -3.00844 D21 0.49002 -0.00023 -0.00454 -0.31288 -0.31743 0.17259 D22 3.13524 0.00011 -0.00086 0.01713 0.01628 -3.13167 D23 -0.00538 0.00017 -0.00073 0.01933 0.01861 0.01324 D24 -0.00942 0.00005 -0.00127 0.00403 0.00274 -0.00667 D25 3.13315 0.00011 -0.00114 0.00623 0.00508 3.13823 D26 3.11766 -0.00039 -0.00324 -0.01006 -0.01334 3.10432 D27 -0.02829 -0.00041 -0.00383 -0.01142 -0.01530 -0.04359 D28 -0.00510 -0.00006 -0.00069 0.00905 0.00841 0.00331 D29 3.13214 -0.00009 -0.00128 0.00769 0.00645 3.13859 Item Value Threshold Converged? Maximum Force 0.002320 0.000450 NO RMS Force 0.000876 0.000300 NO Maximum Displacement 1.020668 0.001800 NO RMS Displacement 0.315525 0.001200 NO Predicted change in Energy=-2.336335D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547001 -0.568753 -0.226107 2 1 0 0.182774 -1.092728 -1.119290 3 1 0 0.638242 -1.314185 0.569981 4 6 0 -0.515242 0.494804 0.162416 5 1 0 -0.156830 1.034399 1.045497 6 1 0 -0.613517 1.224017 -0.647986 7 6 0 1.888632 0.046184 -0.493441 8 1 0 2.003900 0.528691 -1.464025 9 6 0 -1.853870 -0.131742 0.449169 10 1 0 -1.900107 -0.778806 1.324143 11 6 0 -2.945088 0.018537 -0.307528 12 1 0 -3.876742 -0.485064 -0.070969 13 1 0 -2.942699 0.656615 -1.187093 14 6 0 2.913805 0.055090 0.363924 15 1 0 3.860055 0.525023 0.116278 16 1 0 2.838457 -0.411597 1.341643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097719 0.000000 3 H 1.094417 1.763557 0.000000 4 C 1.552567 2.156445 2.183821 0.000000 5 H 2.163898 3.053900 2.524698 1.095196 0.000000 6 H 2.176881 2.494697 3.081041 1.094605 1.764200 7 C 1.499863 2.144472 2.131887 2.531801 2.743868 8 H 2.204400 2.462589 3.065680 2.998756 3.349955 9 C 2.532027 2.744354 2.761049 1.505561 2.143697 10 H 2.904434 3.226035 2.701594 2.211231 2.530685 11 C 3.542065 3.417218 3.922553 2.520284 3.261447 12 H 4.427254 4.236497 4.635013 3.509173 4.170493 13 H 3.821391 3.582370 4.449101 2.782069 3.590020 14 C 2.517752 3.312996 2.663748 3.462992 3.294296 15 H 3.505695 4.203111 3.737460 4.375644 4.154308 16 H 2.780882 3.684126 2.500214 3.668710 3.339214 6 7 8 9 10 6 H 0.000000 7 C 2.769824 0.000000 8 H 2.828475 1.090015 0.000000 9 C 2.140166 3.863482 4.356475 0.000000 10 H 3.091263 4.282378 4.972394 1.089224 0.000000 11 C 2.646756 4.837372 5.107859 1.336387 2.095255 12 H 3.728612 5.805191 6.127827 2.118346 2.437152 13 H 2.457167 4.918896 4.955997 2.117642 3.074693 14 C 3.851279 1.336463 2.096097 4.772096 4.979071 15 H 4.591899 2.118384 2.437761 5.761171 6.028131 16 H 4.306969 2.116427 3.074475 4.784638 4.752803 11 12 13 14 15 11 C 0.000000 12 H 1.085152 0.000000 13 H 1.086638 1.849757 0.000000 14 C 5.897356 6.825865 6.088196 0.000000 15 H 6.837112 7.804702 6.927738 1.085152 0.000000 16 H 6.029442 6.862563 6.399793 1.086005 1.849984 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536496 0.029787 -0.600057 2 1 0 0.156813 0.695505 -1.385963 3 1 0 0.637744 -0.966080 -1.042490 4 6 0 -0.516253 -0.001188 0.540655 5 1 0 -0.142493 -0.652302 1.338030 6 1 0 -0.624807 1.002755 0.963118 7 6 0 1.875737 0.502990 -0.118288 8 1 0 1.977441 1.579814 0.016767 9 6 0 -1.852227 -0.496508 0.054295 10 1 0 -1.886908 -1.536324 -0.268174 11 6 0 -2.954579 0.252528 -0.044175 12 1 0 -3.884024 -0.149367 -0.434261 13 1 0 -2.963841 1.293122 0.268653 14 6 0 2.914113 -0.289556 0.164163 15 1 0 3.857874 0.111916 0.518692 16 1 0 2.852484 -1.367361 0.046072 --------------------------------------------------------------------- Rotational constants (GHZ): 14.9150491 1.3774318 1.3596651 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.3236809718 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.56D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\anti2\anti2 at correct b3lyp631gD optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998421 -0.056116 -0.001996 -0.001227 Ang= -6.44 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=19626819. 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) = -234.610819690 A.U. after 13 cycles NFock= 13 Conv=0.86D-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 -0.001876829 0.002609748 -0.000164603 2 1 0.000812192 -0.001082607 0.000209236 3 1 -0.001309145 -0.000890710 0.002148624 4 6 -0.002369366 -0.004853717 0.000528446 5 1 0.001107643 0.001458110 0.001269868 6 1 0.000160209 0.001580996 -0.000980401 7 6 0.005143837 -0.000487215 0.000406455 8 1 0.000581533 0.001436622 -0.000312479 9 6 -0.002137720 0.001854321 -0.004386538 10 1 0.000020195 -0.001102152 0.001098924 11 6 0.003276090 -0.000620130 0.003530001 12 1 -0.001319957 -0.000029311 0.000108265 13 1 -0.000217463 0.000385018 -0.001178347 14 6 -0.003320451 0.000118414 -0.004176012 15 1 0.000884984 0.000855558 0.000460379 16 1 0.000564247 -0.001232946 0.001438181 ------------------------------------------------------------------- Cartesian Forces: Max 0.005143837 RMS 0.001922060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004113709 RMS 0.001075356 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.47D-04 DEPred=-2.34D-03 R= 2.34D-01 Trust test= 2.34D-01 RLast= 1.38D+00 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00227 0.00192 0.00333 0.01722 0.01947 Eigenvalues --- 0.02408 0.03135 0.03236 0.04112 0.04123 Eigenvalues --- 0.04375 0.04610 0.04894 0.07378 0.07417 Eigenvalues --- 0.09509 0.10150 0.10639 0.10904 0.11371 Eigenvalues --- 0.12556 0.13225 0.13862 0.16252 0.16464 Eigenvalues --- 0.17983 0.20591 0.25721 0.27541 0.28789 Eigenvalues --- 0.34585 0.38833 0.39045 0.39420 0.39621 Eigenvalues --- 0.39765 0.39914 0.39926 0.39966 0.40033 Eigenvalues --- 0.57341 0.57832 RFO step: Lambda=-3.87263786D-03 EMin=-2.26638209D-03 Quartic linear search produced a step of -0.36110. Iteration 1 RMS(Cart)= 0.13447694 RMS(Int)= 0.05891333 Iteration 2 RMS(Cart)= 0.09557659 RMS(Int)= 0.00514366 Iteration 3 RMS(Cart)= 0.00659024 RMS(Int)= 0.00085402 Iteration 4 RMS(Cart)= 0.00002702 RMS(Int)= 0.00085368 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00085368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07439 0.00007 -0.00056 0.03537 0.03481 2.10920 R2 2.06815 0.00206 -0.00037 0.05385 0.05349 2.12164 R3 2.93393 0.00010 -0.00172 -0.00636 -0.00809 2.92584 R4 2.83433 0.00411 0.00226 0.03274 0.03500 2.86933 R5 2.06962 0.00210 -0.00052 0.04794 0.04741 2.11703 R6 2.06850 0.00177 -0.00019 0.04975 0.04956 2.11806 R7 2.84510 -0.00003 0.00169 -0.01967 -0.01798 2.82712 R8 2.05983 0.00097 -0.00036 0.03525 0.03489 2.09472 R9 2.52555 -0.00289 -0.00217 -0.00704 -0.00921 2.51634 R10 2.05833 0.00153 -0.00045 0.03583 0.03538 2.09372 R11 2.52541 -0.00284 -0.00202 -0.00407 -0.00609 2.51932 R12 2.05064 0.00117 0.00016 0.02273 0.02289 2.07353 R13 2.05345 0.00118 0.00033 0.02627 0.02660 2.08005 R14 2.05064 0.00104 0.00022 0.02211 0.02233 2.07297 R15 2.05225 0.00179 0.00030 0.03117 0.03147 2.08373 A1 1.86964 0.00000 0.00129 -0.08694 -0.08544 1.78420 A2 1.87925 0.00034 0.00201 0.00438 0.00681 1.88607 A3 1.92567 -0.00104 -0.00048 -0.04237 -0.04272 1.88295 A4 1.91941 -0.00160 -0.00159 -0.01159 -0.01698 1.90243 A5 1.91170 0.00070 -0.00136 0.05373 0.05055 1.96225 A6 1.95600 0.00151 0.00021 0.07410 0.07228 2.02828 A7 1.89166 -0.00089 0.00070 -0.02430 -0.02474 1.86691 A8 1.90977 -0.00024 -0.00203 0.00739 0.00303 1.91279 A9 1.95078 0.00170 0.00180 0.05776 0.05796 2.00874 A10 1.87352 -0.00011 0.00213 -0.09702 -0.09525 1.77828 A11 1.92030 -0.00004 -0.00180 0.02243 0.02088 1.94118 A12 1.91604 -0.00049 -0.00077 0.02675 0.02463 1.94067 A13 2.02060 0.00085 0.00104 -0.02475 -0.02370 1.99690 A14 2.18284 -0.00002 -0.00045 0.04089 0.04045 2.22329 A15 2.07963 -0.00083 -0.00055 -0.01622 -0.01676 2.06287 A16 2.02413 -0.00058 0.00310 -0.05015 -0.04744 1.97668 A17 2.17896 0.00114 -0.00266 0.06939 0.06633 2.24530 A18 2.07944 -0.00055 -0.00025 -0.02140 -0.02206 2.05738 A19 2.12400 0.00043 0.00000 0.02950 0.02948 2.15348 A20 2.12065 0.00011 -0.00024 0.02540 0.02514 2.14579 A21 2.03852 -0.00054 0.00023 -0.05498 -0.05477 1.98375 A22 2.12395 0.00037 -0.00071 0.03571 0.03496 2.15891 A23 2.11937 0.00032 0.00050 0.02425 0.02472 2.14408 A24 2.03986 -0.00069 0.00021 -0.06000 -0.05982 1.98004 D1 -3.12842 0.00016 -0.00431 0.02607 0.02124 -3.10718 D2 -1.09054 -0.00061 -0.00249 -0.09942 -0.10189 -1.19243 D3 1.03559 -0.00027 -0.00368 -0.02223 -0.02566 1.00992 D4 1.12326 0.00082 -0.00613 0.13340 0.12660 1.24986 D5 -3.12204 0.00005 -0.00431 0.00791 0.00347 -3.11857 D6 -0.99592 0.00039 -0.00550 0.08510 0.07970 -0.91622 D7 -1.00759 0.00003 -0.00342 0.02234 0.01880 -0.98880 D8 1.03029 -0.00074 -0.00160 -0.10316 -0.10434 0.92596 D9 -3.12677 -0.00040 -0.00279 -0.02596 -0.02811 3.12831 D10 0.73004 0.00115 0.16284 0.27271 0.43540 1.16544 D11 -2.42765 0.00081 0.16758 0.26651 0.43394 -1.99371 D12 2.78403 0.00096 0.16332 0.17380 0.33548 3.11951 D13 -0.37366 0.00061 0.16806 0.16760 0.33401 -0.03965 D14 -1.36391 0.00043 0.16049 0.24703 0.40931 -0.95460 D15 1.76159 0.00009 0.16522 0.24083 0.40785 2.16943 D16 1.15224 -0.00021 0.12413 -0.35025 -0.22615 0.92609 D17 -1.94992 -0.00052 0.11653 -0.28476 -0.16847 -2.11839 D18 -0.95029 -0.00018 0.12329 -0.37279 -0.25006 -1.20035 D19 2.23073 -0.00049 0.11569 -0.30729 -0.19238 2.03835 D20 -3.00844 0.00028 0.12222 -0.28383 -0.16069 3.11405 D21 0.17259 -0.00003 0.11462 -0.21833 -0.10301 0.06958 D22 -3.13167 0.00071 -0.00588 0.01178 0.00589 -3.12577 D23 0.01324 0.00077 -0.00672 0.02871 0.02198 0.03522 D24 -0.00667 0.00038 -0.00099 0.00534 0.00435 -0.00232 D25 3.13823 0.00043 -0.00183 0.02227 0.02044 -3.12452 D26 3.10432 0.00051 0.00482 -0.05358 -0.04891 3.05541 D27 -0.04359 0.00043 0.00552 -0.06889 -0.06351 -0.10710 D28 0.00331 0.00019 -0.00304 0.01435 0.01145 0.01477 D29 3.13859 0.00011 -0.00233 -0.00096 -0.00315 3.13544 Item Value Threshold Converged? Maximum Force 0.004114 0.000450 NO RMS Force 0.001075 0.000300 NO Maximum Displacement 0.604415 0.001800 NO RMS Displacement 0.205533 0.001200 NO Predicted change in Energy=-4.023121D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577532 -0.486110 -0.086894 2 1 0 0.318961 -1.171131 -0.929303 3 1 0 0.602919 -1.186699 0.790051 4 6 0 -0.592753 0.510627 0.097881 5 1 0 -0.298900 1.210751 0.921604 6 1 0 -0.642192 1.200042 -0.784459 7 6 0 1.936924 0.122803 -0.381462 8 1 0 1.954157 0.803764 -1.255944 9 6 0 -1.923537 -0.116673 0.369301 10 1 0 -1.907026 -0.827249 1.219218 11 6 0 -3.054548 -0.004383 -0.327501 12 1 0 -3.966612 -0.567548 -0.093046 13 1 0 -3.165147 0.679205 -1.183098 14 6 0 3.068585 -0.059742 0.296148 15 1 0 4.018173 0.424267 0.036617 16 1 0 3.142233 -0.731440 1.167502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116139 0.000000 3 H 1.122721 1.742714 0.000000 4 C 1.548287 2.171322 2.188526 0.000000 5 H 2.159754 3.079118 2.564829 1.120286 0.000000 6 H 2.194864 2.562665 3.118640 1.120830 1.740292 7 C 1.518385 2.142942 2.206084 2.603737 2.807226 8 H 2.219358 2.584719 3.158146 2.899228 3.159687 9 C 2.569035 2.797686 2.775782 1.496048 2.169455 10 H 2.827602 3.112783 2.571617 2.185091 2.613060 11 C 3.671778 3.619948 4.002981 2.550807 3.260430 12 H 4.544878 4.407922 4.695085 3.547089 4.200473 13 H 4.070291 3.953121 4.644700 2.878635 3.595509 14 C 2.556141 3.208948 2.755627 3.710799 3.653122 15 H 3.561187 4.142760 3.850563 4.612142 4.476481 16 H 2.865552 3.544120 2.607268 4.078841 3.959036 6 7 8 9 10 6 H 0.000000 7 C 2.823949 0.000000 8 H 2.668401 1.108478 0.000000 9 C 2.169503 3.940070 4.304083 0.000000 10 H 3.118402 4.270916 4.867789 1.107948 0.000000 11 C 2.734759 4.993384 5.157735 1.333165 2.094339 12 H 3.828079 5.950757 6.187757 2.142711 2.455886 13 H 2.606815 5.194549 5.121338 2.141252 3.102160 14 C 4.065050 1.331591 2.096803 4.992982 5.118381 15 H 4.795310 2.144124 2.464730 5.975551 6.170318 16 H 4.675751 2.140511 3.105071 5.164987 5.050433 11 12 13 14 15 11 C 0.000000 12 H 1.097263 0.000000 13 H 1.100714 1.839824 0.000000 14 C 6.155059 7.064229 6.449312 0.000000 15 H 7.095048 8.047192 7.290596 1.096968 0.000000 16 H 6.415897 7.221601 6.877375 1.102660 1.838975 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575503 -0.270074 -0.401495 2 1 0 0.298772 -0.171766 -1.478306 3 1 0 0.629327 -1.383833 -0.270547 4 6 0 -0.595971 0.281301 0.447520 5 1 0 -0.284578 0.207702 1.521140 6 1 0 -0.673909 1.390328 0.305232 7 6 0 1.922316 0.402339 -0.202882 8 1 0 1.911294 1.501419 -0.346496 9 6 0 -1.914691 -0.387250 0.219103 10 1 0 -1.870406 -1.489338 0.323940 11 6 0 -3.064898 0.155175 -0.181055 12 1 0 -3.966493 -0.431825 -0.396797 13 1 0 -3.203210 1.239816 -0.307525 14 6 0 3.073122 -0.176565 0.134240 15 1 0 4.012074 0.372635 0.275967 16 1 0 3.174844 -1.264695 0.280813 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1198501 1.2800994 1.2583225 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.2018456582 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.63D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\anti2\anti2 at correct b3lyp631gD optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973655 0.227976 0.002320 -0.004131 Ang= 26.36 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=19626819. 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) = -234.606582849 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0113 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 -0.003206080 -0.026262533 -0.000589726 2 1 0.001009153 0.007700541 0.003762001 3 1 0.004838611 0.012629883 -0.007408534 4 6 0.013398032 0.033271769 -0.005601747 5 1 -0.005622613 -0.009861712 -0.003451611 6 1 -0.001891796 -0.011289540 0.006355190 7 6 -0.009687956 0.010655884 -0.005488602 8 1 -0.000539794 -0.006122068 0.008015120 9 6 0.002291409 -0.018659184 0.009708315 10 1 -0.001936732 0.006086911 -0.006397834 11 6 -0.007619079 0.006695446 -0.008724526 12 1 0.007289088 0.003008259 0.003031417 13 1 0.004638549 -0.004779996 0.004886054 14 6 0.008960461 -0.006926929 0.010847785 15 1 -0.007556026 -0.001500911 -0.002680655 16 1 -0.004365228 0.005354180 -0.006262647 ------------------------------------------------------------------- Cartesian Forces: Max 0.033271769 RMS 0.009387157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013558087 RMS 0.004936953 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 DE= 4.24D-03 DEPred=-4.02D-03 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.13D+00 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78234. Iteration 1 RMS(Cart)= 0.11512914 RMS(Int)= 0.03317498 Iteration 2 RMS(Cart)= 0.05760095 RMS(Int)= 0.00142967 Iteration 3 RMS(Cart)= 0.00203345 RMS(Int)= 0.00014478 Iteration 4 RMS(Cart)= 0.00000184 RMS(Int)= 0.00014477 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10920 -0.00780 -0.02723 0.00000 -0.02723 2.08196 R2 2.12164 -0.01356 -0.04184 0.00000 -0.04184 2.07979 R3 2.92584 -0.00512 0.00633 0.00000 0.00633 2.93217 R4 2.86933 -0.01208 -0.02738 0.00000 -0.02738 2.84195 R5 2.11703 -0.01018 -0.03709 0.00000 -0.03709 2.07994 R6 2.11806 -0.01186 -0.03877 0.00000 -0.03877 2.07929 R7 2.82712 -0.00049 0.01406 0.00000 0.01406 2.84119 R8 2.09472 -0.01009 -0.02730 0.00000 -0.02730 2.06742 R9 2.51634 -0.00112 0.00720 0.00000 0.00720 2.52354 R10 2.09372 -0.00884 -0.02768 0.00000 -0.02768 2.06604 R11 2.51932 -0.00282 0.00476 0.00000 0.00476 2.52408 R12 2.07353 -0.00696 -0.01790 0.00000 -0.01790 2.05562 R13 2.08005 -0.00723 -0.02081 0.00000 -0.02081 2.05924 R14 2.07297 -0.00657 -0.01747 0.00000 -0.01747 2.05550 R15 2.08373 -0.00850 -0.02462 0.00000 -0.02462 2.05910 A1 1.78420 0.00183 0.06684 0.00000 0.06681 1.85101 A2 1.88607 0.00112 -0.00533 0.00000 -0.00539 1.88068 A3 1.88295 0.00367 0.03342 0.00000 0.03341 1.91637 A4 1.90243 0.00457 0.01328 0.00000 0.01394 1.91637 A5 1.96225 -0.00140 -0.03955 0.00000 -0.03926 1.92299 A6 2.02828 -0.00839 -0.05655 0.00000 -0.05623 1.97205 A7 1.86691 0.00377 0.01936 0.00000 0.01956 1.88648 A8 1.91279 0.00154 -0.00237 0.00000 -0.00197 1.91082 A9 2.00874 -0.00646 -0.04534 0.00000 -0.04508 1.96365 A10 1.77828 0.00231 0.07452 0.00000 0.07458 1.85286 A11 1.94118 -0.00089 -0.01633 0.00000 -0.01637 1.92481 A12 1.94067 0.00093 -0.01927 0.00000 -0.01905 1.92162 A13 1.99690 0.00253 0.01854 0.00000 0.01854 2.01544 A14 2.22329 -0.00577 -0.03164 0.00000 -0.03164 2.19165 A15 2.06287 0.00324 0.01311 0.00000 0.01311 2.07598 A16 1.97668 0.00639 0.03712 0.00000 0.03719 2.01387 A17 2.24530 -0.00913 -0.05189 0.00000 -0.05182 2.19347 A18 2.05738 0.00284 0.01726 0.00000 0.01733 2.07471 A19 2.15348 -0.00366 -0.02306 0.00000 -0.02306 2.13042 A20 2.14579 -0.00184 -0.01967 0.00000 -0.01966 2.12613 A21 1.98375 0.00550 0.04285 0.00000 0.04285 2.02660 A22 2.15891 -0.00404 -0.02735 0.00000 -0.02735 2.13157 A23 2.14408 -0.00172 -0.01934 0.00000 -0.01933 2.12475 A24 1.98004 0.00577 0.04680 0.00000 0.04681 2.02685 D1 -3.10718 -0.00103 -0.01662 0.00000 -0.01653 -3.12371 D2 -1.19243 0.00417 0.07972 0.00000 0.07972 -1.11271 D3 1.00992 0.00165 0.02008 0.00000 0.02004 1.02996 D4 1.24986 -0.00587 -0.09905 0.00000 -0.09895 1.15091 D5 -3.11857 -0.00067 -0.00271 0.00000 -0.00270 -3.12127 D6 -0.91622 -0.00319 -0.06235 0.00000 -0.06238 -0.97860 D7 -0.98880 -0.00109 -0.01471 0.00000 -0.01468 -1.00347 D8 0.92596 0.00410 0.08163 0.00000 0.08157 1.00753 D9 3.12831 0.00158 0.02199 0.00000 0.02189 -3.13299 D10 1.16544 -0.00207 -0.34063 0.00000 -0.34061 0.82484 D11 -1.99371 -0.00160 -0.33949 0.00000 -0.33946 -2.33317 D12 3.11951 0.00151 -0.26246 0.00000 -0.26217 2.85734 D13 -0.03965 0.00198 -0.26131 0.00000 -0.26102 -0.30067 D14 -0.95460 -0.00067 -0.32022 0.00000 -0.32053 -1.27513 D15 2.16943 -0.00020 -0.31907 0.00000 -0.31938 1.85005 D16 0.92609 0.00164 0.17693 0.00000 0.17694 1.10302 D17 -2.11839 0.00001 0.13180 0.00000 0.13185 -1.98654 D18 -1.20035 0.00215 0.19563 0.00000 0.19572 -1.00463 D19 2.03835 0.00052 0.15051 0.00000 0.15064 2.18899 D20 3.11405 -0.00069 0.12572 0.00000 0.12556 -3.04357 D21 0.06958 -0.00232 0.08059 0.00000 0.08047 0.15005 D22 -3.12577 -0.00114 -0.00461 0.00000 -0.00461 -3.13038 D23 0.03522 -0.00135 -0.01720 0.00000 -0.01720 0.01802 D24 -0.00232 -0.00067 -0.00340 0.00000 -0.00340 -0.00573 D25 -3.12452 -0.00088 -0.01599 0.00000 -0.01599 -3.14051 D26 3.05541 0.00257 0.03826 0.00000 0.03829 3.09370 D27 -0.10710 0.00250 0.04969 0.00000 0.04971 -0.05739 D28 0.01477 0.00075 -0.00896 0.00000 -0.00899 0.00578 D29 3.13544 0.00068 0.00247 0.00000 0.00244 3.13788 Item Value Threshold Converged? Maximum Force 0.013558 0.000450 NO RMS Force 0.004937 0.000300 NO Maximum Displacement 0.469871 0.001800 NO RMS Displacement 0.160296 0.001200 NO Predicted change in Energy=-2.804506D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554748 -0.551494 -0.196433 2 1 0 0.213356 -1.111192 -1.081867 3 1 0 0.633014 -1.287971 0.617661 4 6 0 -0.533977 0.499027 0.148034 5 1 0 -0.189881 1.074045 1.021187 6 1 0 -0.622409 1.220312 -0.678172 7 6 0 1.899297 0.064121 -0.470123 8 1 0 1.990112 0.591037 -1.424599 9 6 0 -1.870468 -0.128763 0.431153 10 1 0 -1.902783 -0.790175 1.301092 11 6 0 -2.970914 0.013009 -0.312470 12 1 0 -3.898107 -0.504496 -0.076283 13 1 0 -2.993346 0.662116 -1.187460 14 6 0 2.951280 0.029641 0.351729 15 1 0 3.897336 0.504063 0.100642 16 1 0 2.911509 -0.482795 1.312522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101728 0.000000 3 H 1.100578 1.759477 0.000000 4 C 1.551636 2.159622 2.185355 0.000000 5 H 2.163203 3.059526 2.533597 1.100657 0.000000 6 H 2.181070 2.509459 3.089782 1.100313 1.759630 7 C 1.503894 2.144292 2.148231 2.547956 2.758372 8 H 2.207722 2.484332 3.089208 2.975343 3.311727 9 C 2.540519 2.756215 2.765135 1.503491 2.149247 10 H 2.887734 3.203059 2.673040 2.205722 2.547096 11 C 3.572454 3.463434 3.942841 2.527239 3.261684 12 H 4.454724 4.275910 4.650425 3.517776 4.176982 13 H 3.878654 3.665884 4.495752 2.803326 3.592662 14 C 2.526175 3.294378 2.679772 3.522617 3.377254 15 H 3.517861 4.192742 3.759587 4.431570 4.228195 16 H 2.799283 3.661695 2.514494 3.767145 3.482420 6 7 8 9 10 6 H 0.000000 7 C 2.781917 0.000000 8 H 2.788979 1.094034 0.000000 9 C 2.146685 3.880802 4.343501 0.000000 10 H 3.098209 4.280517 4.948915 1.093299 0.000000 11 C 2.665857 4.873030 5.116906 1.335686 2.095135 12 H 3.750657 5.838521 6.139159 2.123673 2.441330 13 H 2.488432 4.980975 4.989603 2.122793 3.080806 14 C 3.905080 1.335402 2.096270 4.825003 5.013513 15 H 4.641946 2.124026 2.443651 5.811822 6.062797 16 H 4.399092 2.121677 3.081220 4.875393 4.824108 11 12 13 14 15 11 C 0.000000 12 H 1.087788 0.000000 13 H 1.089702 1.847780 0.000000 14 C 5.959347 6.883502 6.173143 0.000000 15 H 6.898164 7.862406 7.011825 1.087724 0.000000 16 H 6.122853 6.949829 6.513681 1.089630 1.847808 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545817 -0.064887 -0.571258 2 1 0 0.187359 0.469632 -1.465463 3 1 0 0.638486 -1.121490 -0.864984 4 6 0 -0.535173 0.081014 0.532259 5 1 0 -0.174225 -0.435613 1.434622 6 1 0 -0.638248 1.141460 0.807069 7 6 0 1.885673 0.477674 -0.156398 8 1 0 1.959212 1.568429 -0.114505 9 6 0 -1.866810 -0.475304 0.110672 10 1 0 -1.883580 -1.549919 -0.089886 11 6 0 -2.980797 0.234931 -0.085941 12 1 0 -3.903967 -0.223334 -0.433837 13 1 0 -3.018871 1.307652 0.101865 14 6 0 2.952780 -0.255108 0.171647 15 1 0 3.894487 0.197446 0.474179 16 1 0 2.930410 -1.344185 0.145052 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3852200 1.3520335 1.3361822 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5800519276 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.58D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\anti2\anti2 at correct b3lyp631gD optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997886 0.064985 0.000629 -0.000984 Ang= 7.45 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986439 -0.164092 -0.001645 0.003178 Ang= -18.89 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611180759 A.U. after 10 cycles NFock= 10 Conv=0.30D-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 -0.002147876 -0.003545609 -0.000515804 2 1 0.001088690 0.000767767 0.001223620 3 1 -0.000022525 0.002410595 0.000069573 4 6 0.001241550 0.003522124 -0.000430082 5 1 -0.000585190 -0.000950844 -0.000126096 6 1 -0.000218739 -0.001452845 0.000608513 7 6 0.001888618 0.001182475 -0.001134516 8 1 0.000086387 0.000045779 0.001806504 9 6 -0.001312054 -0.002602194 -0.001220089 10 1 -0.000257887 0.000478116 -0.000723564 11 6 0.001141723 0.001036504 0.000678575 12 1 0.000606367 0.000632309 0.000768952 13 1 0.000711055 -0.000795362 0.000289402 14 6 -0.001039883 -0.000801748 -0.000310780 15 1 -0.000888267 0.000154520 -0.000271585 16 1 -0.000291968 -0.000081586 -0.000712622 ------------------------------------------------------------------- Cartesian Forces: Max 0.003545609 RMS 0.001237553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002905235 RMS 0.000805484 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 ITU= 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.00331 0.00566 0.01953 0.02043 Eigenvalues --- 0.03150 0.03309 0.04103 0.04117 0.04347 Eigenvalues --- 0.04416 0.04631 0.04898 0.07387 0.07433 Eigenvalues --- 0.10044 0.10624 0.10705 0.11081 0.11475 Eigenvalues --- 0.12911 0.13301 0.13972 0.16452 0.17706 Eigenvalues --- 0.18333 0.21300 0.26927 0.28335 0.32650 Eigenvalues --- 0.38623 0.38973 0.39347 0.39500 0.39732 Eigenvalues --- 0.39781 0.39918 0.39939 0.40032 0.42453 Eigenvalues --- 0.57347 0.59261 RFO step: Lambda=-7.68856671D-04 EMin= 1.93963141D-03 Quartic linear search produced a step of 0.01752. Iteration 1 RMS(Cart)= 0.07630212 RMS(Int)= 0.00299698 Iteration 2 RMS(Cart)= 0.00411156 RMS(Int)= 0.00002851 Iteration 3 RMS(Cart)= 0.00000714 RMS(Int)= 0.00002778 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08196 -0.00171 0.00013 -0.00464 -0.00451 2.07746 R2 2.07979 -0.00156 0.00020 -0.00362 -0.00342 2.07637 R3 2.93217 -0.00106 -0.00003 -0.00362 -0.00365 2.92852 R4 2.84195 0.00010 0.00013 0.00587 0.00600 2.84795 R5 2.07994 -0.00078 0.00018 -0.00161 -0.00143 2.07851 R6 2.07929 -0.00139 0.00019 -0.00352 -0.00333 2.07596 R7 2.84119 -0.00030 -0.00007 0.00011 0.00004 2.84123 R8 2.06742 -0.00154 0.00013 -0.00363 -0.00350 2.06393 R9 2.52354 -0.00253 -0.00004 -0.00486 -0.00490 2.51864 R10 2.06604 -0.00086 0.00013 -0.00184 -0.00170 2.06433 R11 2.52408 -0.00291 -0.00002 -0.00517 -0.00519 2.51889 R12 2.05562 -0.00065 0.00009 -0.00105 -0.00096 2.05466 R13 2.05924 -0.00072 0.00010 -0.00139 -0.00129 2.05795 R14 2.05550 -0.00064 0.00009 -0.00100 -0.00092 2.05458 R15 2.05910 -0.00058 0.00012 -0.00099 -0.00087 2.05824 A1 1.85101 0.00042 -0.00033 0.01174 0.01143 1.86244 A2 1.88068 0.00062 0.00002 0.00682 0.00685 1.88753 A3 1.91637 -0.00001 -0.00016 -0.00053 -0.00067 1.91569 A4 1.91637 -0.00036 -0.00005 -0.00637 -0.00648 1.90989 A5 1.92299 0.00026 0.00020 -0.00596 -0.00582 1.91717 A6 1.97205 -0.00085 0.00028 -0.00437 -0.00413 1.96793 A7 1.88648 0.00010 -0.00009 -0.00009 -0.00018 1.88629 A8 1.91082 0.00007 0.00002 0.00108 0.00109 1.91191 A9 1.96365 -0.00022 0.00023 0.00099 0.00121 1.96486 A10 1.85286 0.00041 -0.00036 0.01061 0.01024 1.86309 A11 1.92481 -0.00019 0.00008 -0.00590 -0.00582 1.91899 A12 1.92162 -0.00014 0.00010 -0.00600 -0.00590 1.91572 A13 2.01544 0.00110 -0.00009 0.00638 0.00629 2.02173 A14 2.19165 -0.00123 0.00015 -0.00559 -0.00544 2.18620 A15 2.07598 0.00012 -0.00006 -0.00084 -0.00090 2.07508 A16 2.01387 0.00091 -0.00018 0.00484 0.00455 2.01842 A17 2.19347 -0.00116 0.00025 -0.00403 -0.00389 2.18958 A18 2.07471 0.00028 -0.00008 0.00044 0.00024 2.07495 A19 2.13042 -0.00048 0.00011 -0.00288 -0.00277 2.12766 A20 2.12613 -0.00031 0.00010 -0.00214 -0.00205 2.12407 A21 2.02660 0.00078 -0.00021 0.00505 0.00484 2.03144 A22 2.13157 -0.00057 0.00013 -0.00392 -0.00379 2.12778 A23 2.12475 -0.00015 0.00009 -0.00061 -0.00052 2.12424 A24 2.02685 0.00072 -0.00023 0.00453 0.00430 2.03115 D1 -3.12371 -0.00010 0.00008 -0.01555 -0.01547 -3.13918 D2 -1.11271 0.00048 -0.00039 -0.00246 -0.00284 -1.11555 D3 1.02996 0.00021 -0.00010 -0.00869 -0.00879 1.02117 D4 1.15091 -0.00075 0.00048 -0.02986 -0.02936 1.12155 D5 -3.12127 -0.00017 0.00001 -0.01677 -0.01674 -3.13801 D6 -0.97860 -0.00044 0.00030 -0.02300 -0.02268 -1.00129 D7 -1.00347 -0.00022 0.00007 -0.01425 -0.01420 -1.01767 D8 1.00753 0.00036 -0.00040 -0.00117 -0.00158 1.00595 D9 -3.13299 0.00009 -0.00011 -0.00740 -0.00752 -3.14051 D10 0.82484 0.00046 0.00166 0.16271 0.16438 0.98921 D11 -2.33317 0.00027 0.00166 0.15908 0.16073 -2.17244 D12 2.85734 0.00113 0.00128 0.17319 0.17446 3.03179 D13 -0.30067 0.00094 0.00128 0.16955 0.17081 -0.12986 D14 -1.27513 0.00025 0.00156 0.15730 0.15887 -1.11625 D15 1.85005 0.00006 0.00155 0.15367 0.15523 2.00528 D16 1.10302 0.00020 -0.00086 0.01542 0.01457 1.11759 D17 -1.98654 -0.00042 -0.00064 -0.01333 -0.01398 -2.00053 D18 -1.00463 0.00035 -0.00095 0.01900 0.01806 -0.98657 D19 2.18899 -0.00028 -0.00073 -0.00975 -0.01049 2.17850 D20 -3.04357 0.00004 -0.00062 0.01315 0.01255 -3.03102 D21 0.15005 -0.00058 -0.00039 -0.01559 -0.01600 0.13404 D22 -3.13038 0.00034 0.00002 0.00521 0.00523 -3.12515 D23 0.01802 0.00035 0.00008 0.00563 0.00570 0.02373 D24 -0.00573 0.00016 0.00002 0.00152 0.00154 -0.00419 D25 -3.14051 0.00016 0.00008 0.00194 0.00202 -3.13849 D26 3.09370 0.00099 -0.00019 0.02978 0.02958 3.12328 D27 -0.05739 0.00089 -0.00024 0.03343 0.03317 -0.02422 D28 0.00578 0.00033 0.00004 0.00001 0.00007 0.00585 D29 3.13788 0.00023 -0.00001 0.00366 0.00367 3.14154 Item Value Threshold Converged? Maximum Force 0.002905 0.000450 NO RMS Force 0.000805 0.000300 NO Maximum Displacement 0.292718 0.001800 NO RMS Displacement 0.076352 0.001200 NO Predicted change in Energy=-4.465267D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556838 -0.530171 -0.157359 2 1 0 0.240028 -1.130335 -1.022222 3 1 0 0.644754 -1.221745 0.691930 4 6 0 -0.551277 0.511874 0.138971 5 1 0 -0.232034 1.113264 1.002797 6 1 0 -0.643313 1.202159 -0.710644 7 6 0 1.893819 0.105179 -0.440323 8 1 0 1.943895 0.730741 -1.334208 9 6 0 -1.882903 -0.126204 0.422136 10 1 0 -1.927314 -0.750213 1.317665 11 6 0 -2.973523 -0.007992 -0.335027 12 1 0 -3.904768 -0.509749 -0.083635 13 1 0 -2.980488 0.601937 -1.237193 14 6 0 2.982607 -0.023356 0.317569 15 1 0 3.917618 0.472789 0.069210 16 1 0 2.984831 -0.637694 1.216945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099342 0.000000 3 H 1.098770 1.763654 0.000000 4 C 1.549706 2.161338 2.177542 0.000000 5 H 2.160824 3.058967 2.513496 1.099900 0.000000 6 H 2.178865 2.513543 3.082473 1.098549 1.764350 7 C 1.507070 2.144790 2.145435 2.545483 2.760088 8 H 2.213324 2.542460 3.099226 2.905864 3.215989 9 C 2.539948 2.757042 2.768040 1.503513 2.144484 10 H 2.897434 3.211999 2.688758 2.208090 2.538831 11 C 3.573189 3.472578 3.952185 2.522342 3.250038 12 H 4.462262 4.294812 4.669753 3.512715 4.159745 13 H 3.867865 3.663154 4.493296 2.793385 3.582318 14 C 2.523247 3.246873 2.653647 3.578646 3.477839 15 H 3.514556 4.157631 3.737762 4.469610 4.301326 16 H 2.792029 3.576382 2.468343 3.871382 3.668779 6 7 8 9 10 6 H 0.000000 7 C 2.777315 0.000000 8 H 2.702723 1.092184 0.000000 9 C 2.141102 3.880851 4.296915 0.000000 10 H 3.094261 4.292235 4.920561 1.092398 0.000000 11 C 2.652438 4.869796 5.071990 1.332938 2.092090 12 H 3.736423 5.842002 6.108159 2.119163 2.435527 13 H 2.469798 4.963934 4.927022 2.118550 3.076489 14 C 3.963131 1.332809 2.091878 4.867720 5.063185 15 H 4.684255 2.119085 2.435508 5.842036 6.100623 16 H 4.501566 2.118657 3.076450 4.958647 4.914466 11 12 13 14 15 11 C 0.000000 12 H 1.087279 0.000000 13 H 1.089020 1.849550 0.000000 14 C 5.991795 6.916176 6.194092 0.000000 15 H 6.919709 7.885332 7.021910 1.087238 0.000000 16 H 6.189275 7.012450 6.568448 1.089172 1.849476 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549983 -0.157248 -0.518280 2 1 0 0.215875 0.217387 -1.496325 3 1 0 0.656541 -1.246395 -0.616762 4 6 0 -0.552985 0.160745 0.522840 5 1 0 -0.216467 -0.212300 1.501295 6 1 0 -0.663667 1.249366 0.620116 7 6 0 1.879946 0.457042 -0.164574 8 1 0 1.910498 1.548660 -0.147226 9 6 0 -1.877584 -0.455141 0.166929 10 1 0 -1.902441 -1.547150 0.151728 11 6 0 -2.983976 0.218544 -0.147345 12 1 0 -3.909121 -0.287462 -0.412377 13 1 0 -3.010606 1.307238 -0.146976 14 6 0 2.984534 -0.223060 0.141575 15 1 0 3.913513 0.277359 0.403614 16 1 0 3.006371 -1.311999 0.136041 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8841889 1.3422947 1.3243442 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5605944765 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.51D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\anti2\anti2 at correct b3lyp631gD optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997966 0.063736 0.000689 -0.000939 Ang= 7.31 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=19626819. 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) = -234.611635937 A.U. after 11 cycles NFock= 11 Conv=0.84D-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 0.000899164 -0.000009931 0.000039288 2 1 -0.000016488 -0.000135433 0.000094588 3 1 0.000236241 0.000414594 -0.000397025 4 6 0.000680074 0.000860222 -0.000638717 5 1 -0.000305241 -0.000025071 -0.000311357 6 1 0.000121714 -0.000245318 0.000250745 7 6 -0.001894981 0.000008935 -0.000056807 8 1 -0.000371527 -0.000000960 0.000316655 9 6 0.000395578 -0.001009775 0.001038131 10 1 0.000045003 0.000034553 -0.000343266 11 6 -0.000833055 0.000515644 -0.000668749 12 1 0.000263552 0.000191528 0.000064362 13 1 0.000117490 -0.000189227 0.000209836 14 6 0.001021135 -0.000562467 0.000753455 15 1 -0.000204783 -0.000175568 -0.000091897 16 1 -0.000153875 0.000328273 -0.000259244 ------------------------------------------------------------------- Cartesian Forces: Max 0.001894981 RMS 0.000524150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001711444 RMS 0.000324399 Search for a local minimum. Step number 6 out of a maximum of 78 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 DE= -4.55D-04 DEPred=-4.47D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-01 DXNew= 4.2426D-01 1.2302D+00 Trust test= 1.02D+00 RLast= 4.10D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 0 1 0 Eigenvalues --- 0.00207 0.00328 0.00533 0.01956 0.02019 Eigenvalues --- 0.03148 0.03290 0.04094 0.04114 0.04339 Eigenvalues --- 0.04439 0.04633 0.04896 0.07384 0.07437 Eigenvalues --- 0.10052 0.10609 0.10700 0.11095 0.11480 Eigenvalues --- 0.12887 0.13312 0.13990 0.16554 0.17482 Eigenvalues --- 0.18396 0.21305 0.26928 0.28613 0.32792 Eigenvalues --- 0.38381 0.38923 0.39251 0.39497 0.39704 Eigenvalues --- 0.39783 0.39918 0.39939 0.40032 0.41665 Eigenvalues --- 0.57342 0.61038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.46968892D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21033 -0.21033 Iteration 1 RMS(Cart)= 0.02468934 RMS(Int)= 0.00029986 Iteration 2 RMS(Cart)= 0.00044121 RMS(Int)= 0.00000806 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07746 0.00000 -0.00095 0.00125 0.00030 2.07775 R2 2.07637 -0.00055 -0.00072 0.00026 -0.00046 2.07591 R3 2.92852 -0.00035 -0.00077 -0.00122 -0.00199 2.92653 R4 2.84795 -0.00171 0.00126 -0.00579 -0.00453 2.84342 R5 2.07851 -0.00035 -0.00030 0.00053 0.00023 2.07874 R6 2.07596 -0.00036 -0.00070 0.00043 -0.00027 2.07568 R7 2.84123 0.00027 0.00001 0.00115 0.00116 2.84239 R8 2.06393 -0.00028 -0.00074 0.00046 -0.00028 2.06365 R9 2.51864 0.00081 -0.00103 0.00177 0.00074 2.51939 R10 2.06433 -0.00030 -0.00036 0.00009 -0.00027 2.06406 R11 2.51889 0.00064 -0.00109 0.00160 0.00050 2.51939 R12 2.05466 -0.00030 -0.00020 -0.00006 -0.00026 2.05440 R13 2.05795 -0.00028 -0.00027 -0.00003 -0.00031 2.05764 R14 2.05458 -0.00023 -0.00019 -0.00003 -0.00022 2.05436 R15 2.05824 -0.00040 -0.00018 -0.00017 -0.00035 2.05789 A1 1.86244 -0.00009 0.00240 -0.00303 -0.00062 1.86182 A2 1.88753 0.00007 0.00144 -0.00040 0.00104 1.88857 A3 1.91569 0.00028 -0.00014 0.00101 0.00087 1.91656 A4 1.90989 0.00042 -0.00136 0.00233 0.00096 1.91085 A5 1.91717 -0.00009 -0.00122 0.00020 -0.00104 1.91613 A6 1.96793 -0.00057 -0.00087 -0.00027 -0.00115 1.96678 A7 1.88629 0.00017 -0.00004 0.00067 0.00063 1.88693 A8 1.91191 0.00006 0.00023 0.00043 0.00066 1.91257 A9 1.96486 -0.00020 0.00025 0.00163 0.00188 1.96675 A10 1.86309 -0.00008 0.00215 -0.00309 -0.00094 1.86215 A11 1.91899 -0.00006 -0.00122 -0.00088 -0.00211 1.91688 A12 1.91572 0.00013 -0.00124 0.00097 -0.00027 1.91545 A13 2.02173 -0.00026 0.00132 -0.00296 -0.00164 2.02009 A14 2.18620 -0.00008 -0.00114 0.00167 0.00052 2.18673 A15 2.07508 0.00035 -0.00019 0.00134 0.00115 2.07623 A16 2.01842 0.00030 0.00096 0.00036 0.00128 2.01970 A17 2.18958 -0.00056 -0.00082 -0.00154 -0.00239 2.18719 A18 2.07495 0.00027 0.00005 0.00124 0.00126 2.07621 A19 2.12766 -0.00006 -0.00058 0.00074 0.00016 2.12782 A20 2.12407 -0.00007 -0.00043 -0.00040 -0.00083 2.12325 A21 2.03144 0.00013 0.00102 -0.00035 0.00067 2.03211 A22 2.12778 -0.00005 -0.00080 0.00074 -0.00006 2.12772 A23 2.12424 -0.00009 -0.00011 -0.00063 -0.00074 2.12349 A24 2.03115 0.00014 0.00090 -0.00010 0.00081 2.03195 D1 -3.13918 0.00000 -0.00325 -0.00151 -0.00476 3.13925 D2 -1.11555 0.00003 -0.00060 -0.00457 -0.00517 -1.12072 D3 1.02117 0.00009 -0.00185 -0.00190 -0.00375 1.01742 D4 1.12155 -0.00016 -0.00618 0.00106 -0.00511 1.11644 D5 -3.13801 -0.00013 -0.00352 -0.00200 -0.00552 3.13966 D6 -1.00129 -0.00007 -0.00477 0.00067 -0.00410 -1.00539 D7 -1.01767 0.00003 -0.00299 -0.00069 -0.00368 -1.02135 D8 1.00595 0.00006 -0.00033 -0.00375 -0.00409 1.00186 D9 -3.14051 0.00013 -0.00158 -0.00108 -0.00267 3.14001 D10 0.98921 0.00007 0.03457 0.02034 0.05492 1.04413 D11 -2.17244 0.00012 0.03381 0.02345 0.05726 -2.11518 D12 3.03179 0.00008 0.03669 0.01737 0.05406 3.08586 D13 -0.12986 0.00013 0.03593 0.02048 0.05641 -0.07346 D14 -1.11625 0.00016 0.03342 0.02033 0.05375 -1.06251 D15 2.00528 0.00022 0.03265 0.02344 0.05609 2.06137 D16 1.11759 -0.00009 0.00306 -0.00952 -0.00646 1.11113 D17 -2.00053 -0.00019 -0.00294 -0.01269 -0.01564 -2.01617 D18 -0.98657 -0.00012 0.00380 -0.01085 -0.00705 -0.99361 D19 2.17850 -0.00022 -0.00221 -0.01402 -0.01623 2.16227 D20 -3.03102 -0.00007 0.00264 -0.00715 -0.00451 -3.03553 D21 0.13404 -0.00016 -0.00337 -0.01032 -0.01369 0.12036 D22 -3.12515 -0.00014 0.00110 -0.00519 -0.00409 -3.12924 D23 0.02373 -0.00017 0.00120 -0.00679 -0.00559 0.01814 D24 -0.00419 -0.00009 0.00032 -0.00204 -0.00171 -0.00590 D25 -3.13849 -0.00012 0.00042 -0.00363 -0.00321 3.14149 D26 3.12328 0.00014 0.00622 0.00272 0.00894 3.13221 D27 -0.02422 0.00011 0.00698 0.00281 0.00979 -0.01443 D28 0.00585 0.00004 0.00001 -0.00053 -0.00051 0.00534 D29 3.14154 0.00001 0.00077 -0.00044 0.00033 -3.14131 Item Value Threshold Converged? Maximum Force 0.001711 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.080021 0.001800 NO RMS Displacement 0.024703 0.001200 NO Predicted change in Energy=-3.686685D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560128 -0.524008 -0.141308 2 1 0 0.252574 -1.140584 -0.998131 3 1 0 0.650967 -1.201863 0.718356 4 6 0 -0.556621 0.512936 0.134280 5 1 0 -0.248477 1.127283 0.993160 6 1 0 -0.647491 1.192874 -0.723578 7 6 0 1.890725 0.118021 -0.426535 8 1 0 1.924041 0.772485 -1.300097 9 6 0 -1.887199 -0.128850 0.417251 10 1 0 -1.933767 -0.746597 1.316829 11 6 0 -2.976801 -0.010859 -0.341881 12 1 0 -3.910206 -0.507352 -0.088658 13 1 0 -2.979383 0.593232 -1.247795 14 6 0 2.994050 -0.038373 0.305340 15 1 0 3.925861 0.462180 0.054329 16 1 0 3.010367 -0.680040 1.185052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099500 0.000000 3 H 1.098526 1.763178 0.000000 4 C 1.548655 2.161314 2.177143 0.000000 5 H 2.160468 3.059332 2.511860 1.100023 0.000000 6 H 2.178317 2.516053 3.082196 1.098404 1.763718 7 C 1.504674 2.143442 2.142398 2.541648 2.758683 8 H 2.209965 2.558284 3.097244 2.877236 3.178796 9 C 2.541171 2.757814 2.772058 1.504127 2.143584 10 H 2.897451 3.208481 2.691893 2.209384 2.540943 11 C 3.579584 3.483648 3.962738 2.521579 3.243679 12 H 4.470676 4.307768 4.683793 3.512439 4.153387 13 H 3.873071 3.676139 4.501950 2.790404 3.572805 14 C 2.521767 3.229488 2.648458 3.597286 3.513664 15 H 3.512691 4.143616 3.732948 4.483482 4.329995 16 H 2.790564 3.547366 2.461072 3.905217 3.731395 6 7 8 9 10 6 H 0.000000 7 C 2.772379 0.000000 8 H 2.668685 1.092036 0.000000 9 C 2.141336 3.878870 4.276358 0.000000 10 H 3.095046 4.291110 4.902917 1.092255 0.000000 11 C 2.649594 4.869968 5.054707 1.333205 2.092976 12 H 3.733524 5.844319 6.094589 2.119379 2.436995 13 H 2.464162 4.961678 4.906979 2.118170 3.076645 14 C 3.979380 1.333201 2.092806 4.883370 5.080164 15 H 4.696232 2.119305 2.436810 5.854288 6.114759 16 H 4.531071 2.118422 3.076670 4.987934 4.946338 11 12 13 14 15 11 C 0.000000 12 H 1.087140 0.000000 13 H 1.088858 1.849679 0.000000 14 C 6.005890 6.931373 6.204277 0.000000 15 H 6.930186 7.897113 7.028165 1.087121 0.000000 16 H 6.214942 7.038928 6.589164 1.088988 1.849683 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554073 -0.188449 -0.496229 2 1 0 0.229109 0.125649 -1.498546 3 1 0 0.665287 -1.280845 -0.528845 4 6 0 -0.558627 0.187567 0.513149 5 1 0 -0.233023 -0.129500 1.514898 6 1 0 -0.669837 1.279755 0.548514 7 6 0 1.876659 0.448547 -0.166006 8 1 0 1.889315 1.540502 -0.161861 9 6 0 -1.881243 -0.447473 0.181775 10 1 0 -1.906657 -1.538662 0.222767 11 6 0 -2.987533 0.211438 -0.163759 12 1 0 -3.914049 -0.305553 -0.400744 13 1 0 -3.011367 1.298636 -0.218933 14 6 0 2.996153 -0.211132 0.132294 15 1 0 3.921114 0.306476 0.373875 16 1 0 3.033225 -1.299449 0.141526 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0904126 1.3384563 1.3193256 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5333898485 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.47D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\anti2\anti2 at correct b3lyp631gD optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 0.022008 0.000272 -0.000449 Ang= 2.52 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=19626819. 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) = -234.611682811 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 0.000115398 -0.000325234 0.000390108 2 1 -0.000082642 -0.000015677 -0.000041229 3 1 0.000142683 0.000145525 -0.000355750 4 6 0.000270702 0.000520760 -0.000228762 5 1 -0.000230759 -0.000045553 -0.000314401 6 1 0.000063795 -0.000269686 0.000130987 7 6 -0.000528430 0.000267245 0.000000216 8 1 -0.000085502 -0.000072228 0.000079460 9 6 0.000222510 -0.000208593 0.000742715 10 1 0.000073824 -0.000036230 -0.000338770 11 6 -0.000476844 0.000224765 -0.000401844 12 1 0.000213716 0.000032824 -0.000019448 13 1 0.000015643 -0.000052247 0.000197087 14 6 0.000513021 -0.000270785 0.000428618 15 1 -0.000145423 -0.000148499 -0.000081548 16 1 -0.000081693 0.000253613 -0.000187439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742715 RMS 0.000267445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000357977 RMS 0.000145413 Search for a local minimum. Step number 7 out of a maximum of 78 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 4 5 6 7 DE= -4.69D-05 DEPred=-3.69D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 7.1352D-01 4.2118D-01 Trust test= 1.27D+00 RLast= 1.40D-01 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 0 1 0 Eigenvalues --- 0.00225 0.00314 0.00463 0.01953 0.02099 Eigenvalues --- 0.03139 0.03486 0.04097 0.04121 0.04313 Eigenvalues --- 0.04418 0.04643 0.04902 0.07390 0.07439 Eigenvalues --- 0.10072 0.10589 0.10674 0.11150 0.11502 Eigenvalues --- 0.12880 0.13281 0.13996 0.16520 0.17405 Eigenvalues --- 0.18261 0.21311 0.26870 0.28559 0.31634 Eigenvalues --- 0.37472 0.38853 0.39104 0.39486 0.39683 Eigenvalues --- 0.39813 0.39919 0.39932 0.40032 0.40325 Eigenvalues --- 0.57345 0.60166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.56697281D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19757 -0.19177 -0.00580 Iteration 1 RMS(Cart)= 0.01081230 RMS(Int)= 0.00005089 Iteration 2 RMS(Cart)= 0.00007523 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07775 0.00006 0.00003 -0.00003 0.00001 2.07776 R2 2.07591 -0.00036 -0.00011 -0.00054 -0.00065 2.07527 R3 2.92653 -0.00005 -0.00041 -0.00035 -0.00076 2.92577 R4 2.84342 -0.00032 -0.00086 0.00102 0.00017 2.84359 R5 2.07874 -0.00034 0.00004 -0.00026 -0.00022 2.07852 R6 2.07568 -0.00028 -0.00007 -0.00043 -0.00050 2.07518 R7 2.84239 0.00001 0.00023 -0.00036 -0.00013 2.84225 R8 2.06365 -0.00011 -0.00008 -0.00018 -0.00025 2.06340 R9 2.51939 0.00034 0.00012 -0.00005 0.00007 2.51946 R10 2.06406 -0.00026 -0.00006 -0.00031 -0.00038 2.06369 R11 2.51939 0.00035 0.00007 -0.00001 0.00006 2.51946 R12 2.05440 -0.00020 -0.00006 -0.00025 -0.00030 2.05409 R13 2.05764 -0.00019 -0.00007 -0.00030 -0.00037 2.05727 R14 2.05436 -0.00017 -0.00005 -0.00022 -0.00027 2.05409 R15 2.05789 -0.00030 -0.00007 -0.00037 -0.00044 2.05745 A1 1.86182 -0.00005 -0.00006 0.00063 0.00057 1.86239 A2 1.88857 -0.00005 0.00025 0.00011 0.00035 1.88892 A3 1.91656 0.00013 0.00017 -0.00031 -0.00014 1.91642 A4 1.91085 0.00026 0.00015 0.00083 0.00098 1.91183 A5 1.91613 -0.00009 -0.00024 -0.00075 -0.00099 1.91514 A6 1.96678 -0.00021 -0.00025 -0.00043 -0.00068 1.96610 A7 1.88693 0.00013 0.00012 0.00032 0.00044 1.88737 A8 1.91257 0.00003 0.00014 0.00032 0.00046 1.91303 A9 1.96675 -0.00019 0.00038 -0.00014 0.00024 1.96699 A10 1.86215 -0.00004 -0.00013 0.00029 0.00016 1.86231 A11 1.91688 -0.00001 -0.00045 -0.00050 -0.00095 1.91592 A12 1.91545 0.00008 -0.00009 -0.00025 -0.00034 1.91511 A13 2.02009 -0.00008 -0.00029 0.00049 0.00020 2.02029 A14 2.18673 -0.00001 0.00007 -0.00055 -0.00048 2.18625 A15 2.07623 0.00009 0.00022 0.00008 0.00030 2.07654 A16 2.01970 0.00010 0.00028 -0.00011 0.00017 2.01987 A17 2.18719 -0.00019 -0.00050 -0.00022 -0.00072 2.18647 A18 2.07621 0.00009 0.00025 0.00034 0.00058 2.07679 A19 2.12782 -0.00006 0.00002 -0.00031 -0.00029 2.12753 A20 2.12325 0.00000 -0.00018 -0.00014 -0.00031 2.12293 A21 2.03211 0.00007 0.00016 0.00044 0.00060 2.03272 A22 2.12772 -0.00006 -0.00003 -0.00036 -0.00039 2.12733 A23 2.12349 -0.00002 -0.00015 -0.00002 -0.00017 2.12333 A24 2.03195 0.00008 0.00018 0.00038 0.00056 2.03252 D1 3.13925 0.00000 -0.00103 0.00018 -0.00085 3.13840 D2 -1.12072 0.00004 -0.00104 0.00087 -0.00017 -1.12089 D3 1.01742 0.00005 -0.00079 0.00068 -0.00011 1.01731 D4 1.11644 -0.00006 -0.00118 -0.00107 -0.00225 1.11419 D5 3.13966 -0.00002 -0.00119 -0.00038 -0.00157 3.13809 D6 -1.00539 -0.00002 -0.00094 -0.00057 -0.00151 -1.00690 D7 -1.02135 0.00000 -0.00081 -0.00040 -0.00121 -1.02257 D8 1.00186 0.00005 -0.00082 0.00029 -0.00053 1.00133 D9 3.14001 0.00005 -0.00057 0.00010 -0.00048 3.13953 D10 1.04413 -0.00006 0.01180 -0.00295 0.00885 1.05298 D11 -2.11518 0.00002 0.01225 -0.00160 0.01065 -2.10453 D12 3.08586 -0.00009 0.01169 -0.00281 0.00888 3.09474 D13 -0.07346 -0.00001 0.01213 -0.00145 0.01068 -0.06278 D14 -1.06251 0.00005 0.01154 -0.00259 0.00895 -1.05356 D15 2.06137 0.00012 0.01198 -0.00123 0.01075 2.07211 D16 1.11113 -0.00014 -0.00119 -0.02111 -0.02230 1.08883 D17 -2.01617 -0.00008 -0.00317 -0.02182 -0.02499 -2.04116 D18 -0.99361 -0.00017 -0.00129 -0.02107 -0.02236 -1.01597 D19 2.16227 -0.00011 -0.00327 -0.02178 -0.02505 2.13722 D20 -3.03553 -0.00017 -0.00082 -0.02098 -0.02180 -3.05732 D21 0.12036 -0.00011 -0.00280 -0.02169 -0.02449 0.09587 D22 -3.12924 -0.00014 -0.00078 -0.00153 -0.00231 -3.13155 D23 0.01814 -0.00013 -0.00107 -0.00168 -0.00275 0.01538 D24 -0.00590 -0.00007 -0.00033 -0.00013 -0.00046 -0.00635 D25 3.14149 -0.00006 -0.00062 -0.00028 -0.00090 3.14058 D26 3.13221 -0.00007 0.00194 0.00114 0.00308 3.13529 D27 -0.01443 -0.00008 0.00213 0.00107 0.00320 -0.01123 D28 0.00534 -0.00001 -0.00010 0.00041 0.00031 0.00565 D29 -3.14131 -0.00002 0.00009 0.00034 0.00043 -3.14088 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000145 0.000300 YES Maximum Displacement 0.035817 0.001800 NO RMS Displacement 0.010807 0.001200 NO Predicted change in Energy=-1.039185D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562936 -0.526105 -0.137244 2 1 0 0.260284 -1.149927 -0.990564 3 1 0 0.655193 -1.196995 0.727282 4 6 0 -0.557739 0.508781 0.127661 5 1 0 -0.255006 1.129805 0.983511 6 1 0 -0.648540 1.182538 -0.734727 7 6 0 1.891795 0.119268 -0.423489 8 1 0 1.922824 0.774410 -1.296459 9 6 0 -1.887149 -0.135040 0.411121 10 1 0 -1.928768 -0.764025 1.302878 11 6 0 -2.981868 -0.003301 -0.338386 12 1 0 -3.915006 -0.499550 -0.084389 13 1 0 -2.988437 0.612185 -1.236338 14 6 0 2.996517 -0.037023 0.306366 15 1 0 3.927340 0.464204 0.053669 16 1 0 3.014395 -0.678739 1.185721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099504 0.000000 3 H 1.098184 1.763282 0.000000 4 C 1.548250 2.161228 2.177251 0.000000 5 H 2.160361 3.059358 2.511596 1.099907 0.000000 6 H 2.178101 2.516309 3.082105 1.098138 1.763516 7 C 1.504761 2.143422 2.141496 2.540808 2.758547 8 H 2.210071 2.561383 3.096587 2.872607 3.172934 9 C 2.540975 2.757932 2.773304 1.504056 2.142744 10 H 2.887758 3.193861 2.682467 2.209274 2.547561 11 C 3.588791 3.500234 3.973508 2.521077 3.235292 12 H 4.478333 4.321711 4.693821 3.511828 4.146180 13 H 3.887926 3.704002 4.517187 2.789172 3.559115 14 C 2.521568 3.226074 2.646602 3.600358 3.520287 15 H 3.512318 4.140428 3.730990 4.485911 4.335856 16 H 2.789835 3.541661 2.458575 3.910222 3.741751 6 7 8 9 10 6 H 0.000000 7 C 2.771410 0.000000 8 H 2.663461 1.091902 0.000000 9 C 2.140825 3.878358 4.273034 0.000000 10 H 3.095146 4.284536 4.894701 1.092056 0.000000 11 C 2.647210 4.875947 5.057543 1.333239 2.093195 12 H 3.731241 5.849518 6.096913 2.119104 2.437128 13 H 2.460088 4.971957 4.914308 2.117853 3.076438 14 C 3.982167 1.333239 2.092914 4.885773 5.077402 15 H 4.698537 2.118987 2.436628 5.856207 6.112535 16 H 4.535368 2.118160 3.076424 4.992069 4.945287 11 12 13 14 15 11 C 0.000000 12 H 1.086979 0.000000 13 H 1.088661 1.849722 0.000000 14 C 6.013147 6.937995 6.214587 0.000000 15 H 6.936096 7.902549 7.036618 1.086976 0.000000 16 H 6.223688 7.047119 6.600519 1.088753 1.849684 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557129 -0.202698 -0.491105 2 1 0 0.237005 0.083162 -1.503386 3 1 0 0.670649 -1.294998 -0.492549 4 6 0 -0.560076 0.200495 0.502056 5 1 0 -0.239807 -0.089076 1.513675 6 1 0 -0.672100 1.292893 0.507059 7 6 0 1.877457 0.444805 -0.172074 8 1 0 1.887043 1.536523 -0.189688 9 6 0 -1.881022 -0.443867 0.182552 10 1 0 -1.900843 -1.534601 0.232469 11 6 0 -2.992703 0.207640 -0.159836 12 1 0 -3.918541 -0.315296 -0.385417 13 1 0 -3.021162 1.294057 -0.223655 14 6 0 2.998762 -0.206031 0.138754 15 1 0 3.922301 0.318884 0.369092 16 1 0 3.038178 -1.293612 0.170319 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1955785 1.3365248 1.3166401 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5142202961 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\anti2\anti2 at correct b3lyp631gD optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.010273 0.000119 -0.000228 Ang= 1.18 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=19626819. 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) = -234.611700050 A.U. after 9 cycles NFock= 9 Conv=0.71D-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 0.000264262 0.000047558 0.000197385 2 1 -0.000082812 -0.000043719 -0.000050132 3 1 0.000049140 -0.000018669 -0.000213124 4 6 0.000158375 0.000197748 -0.000061369 5 1 -0.000110594 0.000015825 -0.000224178 6 1 0.000060883 -0.000120190 0.000048717 7 6 -0.000460921 0.000037446 0.000046033 8 1 -0.000062450 -0.000053377 -0.000009949 9 6 0.000131435 -0.000004083 0.000518234 10 1 0.000035311 -0.000054282 -0.000196656 11 6 -0.000337672 0.000075855 -0.000251226 12 1 0.000102346 -0.000015181 -0.000044107 13 1 -0.000027547 0.000004414 0.000098504 14 6 0.000363547 -0.000117282 0.000270928 15 1 -0.000050754 -0.000090710 -0.000039931 16 1 -0.000032546 0.000138648 -0.000089129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518234 RMS 0.000167036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333571 RMS 0.000096411 Search for a local minimum. Step number 8 out of a maximum of 78 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 4 5 6 7 8 DE= -1.72D-05 DEPred=-1.04D-05 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 6.29D-02 DXNew= 7.1352D-01 1.8878D-01 Trust test= 1.66D+00 RLast= 6.29D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 -1 0 1 0 Eigenvalues --- 0.00224 0.00271 0.00357 0.01941 0.02086 Eigenvalues --- 0.03110 0.03343 0.04105 0.04129 0.04370 Eigenvalues --- 0.04479 0.04651 0.04900 0.07397 0.07448 Eigenvalues --- 0.09998 0.10602 0.10643 0.11157 0.11425 Eigenvalues --- 0.12921 0.13246 0.13927 0.16536 0.17477 Eigenvalues --- 0.18183 0.21306 0.26891 0.28557 0.31057 Eigenvalues --- 0.36787 0.38786 0.39014 0.39434 0.39657 Eigenvalues --- 0.39768 0.39919 0.39925 0.39999 0.40034 Eigenvalues --- 0.57348 0.59087 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.84014902D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.24356 -1.27588 -0.07129 0.10361 Iteration 1 RMS(Cart)= 0.01558187 RMS(Int)= 0.00011837 Iteration 2 RMS(Cart)= 0.00016300 RMS(Int)= 0.00000467 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07776 0.00009 0.00047 -0.00011 0.00036 2.07812 R2 2.07527 -0.00015 -0.00044 0.00003 -0.00041 2.07486 R3 2.92577 0.00003 -0.00051 0.00014 -0.00037 2.92540 R4 2.84359 -0.00028 -0.00027 -0.00054 -0.00081 2.84278 R5 2.07852 -0.00020 -0.00013 -0.00014 -0.00028 2.07825 R6 2.07518 -0.00012 -0.00027 -0.00002 -0.00030 2.07488 R7 2.84225 0.00011 -0.00021 0.00055 0.00035 2.84260 R8 2.06340 -0.00002 0.00006 -0.00011 -0.00005 2.06334 R9 2.51946 0.00032 0.00057 -0.00009 0.00049 2.51994 R10 2.06369 -0.00013 -0.00028 -0.00001 -0.00030 2.06339 R11 2.51946 0.00033 0.00060 -0.00012 0.00048 2.51993 R12 2.05409 -0.00009 -0.00027 0.00003 -0.00024 2.05386 R13 2.05727 -0.00008 -0.00032 0.00005 -0.00027 2.05700 R14 2.05409 -0.00007 -0.00024 0.00001 -0.00023 2.05386 R15 2.05745 -0.00016 -0.00045 0.00003 -0.00042 2.05703 A1 1.86239 -0.00005 -0.00045 -0.00045 -0.00090 1.86149 A2 1.88892 -0.00006 -0.00030 -0.00021 -0.00052 1.88841 A3 1.91642 0.00006 -0.00013 -0.00012 -0.00025 1.91618 A4 1.91183 0.00014 0.00185 -0.00074 0.00112 1.91295 A5 1.91514 -0.00005 -0.00060 0.00074 0.00015 1.91528 A6 1.96610 -0.00004 -0.00038 0.00069 0.00032 1.96642 A7 1.88737 0.00008 0.00055 0.00023 0.00078 1.88815 A8 1.91303 0.00000 0.00044 -0.00026 0.00018 1.91321 A9 1.96699 -0.00012 0.00011 -0.00043 -0.00032 1.96667 A10 1.86231 -0.00004 -0.00083 0.00003 -0.00080 1.86152 A11 1.91592 0.00002 -0.00051 0.00050 -0.00001 1.91591 A12 1.91511 0.00007 0.00019 -0.00004 0.00015 1.91526 A13 2.02029 -0.00011 -0.00035 -0.00004 -0.00039 2.01991 A14 2.18625 0.00007 -0.00005 0.00038 0.00033 2.18658 A15 2.07654 0.00004 0.00043 -0.00035 0.00008 2.07662 A16 2.01987 0.00002 -0.00031 0.00015 -0.00014 2.01973 A17 2.18647 -0.00002 -0.00042 0.00054 0.00015 2.18662 A18 2.07679 0.00000 0.00066 -0.00071 -0.00003 2.07676 A19 2.12753 -0.00003 -0.00008 -0.00031 -0.00040 2.12713 A20 2.12293 0.00002 -0.00015 0.00036 0.00022 2.12315 A21 2.03272 0.00000 0.00023 -0.00005 0.00018 2.03289 A22 2.12733 -0.00001 -0.00010 -0.00015 -0.00025 2.12708 A23 2.12333 -0.00001 -0.00013 0.00006 -0.00007 2.12326 A24 2.03252 0.00002 0.00023 0.00009 0.00032 2.03284 D1 3.13840 0.00001 0.00070 0.00181 0.00251 3.14090 D2 -1.12089 0.00000 0.00025 0.00184 0.00209 -1.11880 D3 1.01731 0.00001 0.00089 0.00129 0.00219 1.01949 D4 1.11419 0.00002 0.00041 0.00285 0.00326 1.11744 D5 3.13809 0.00001 -0.00004 0.00288 0.00284 3.14093 D6 -1.00690 0.00002 0.00060 0.00234 0.00294 -1.00396 D7 -1.02257 0.00001 0.00008 0.00196 0.00204 -1.02053 D8 1.00133 0.00001 -0.00037 0.00199 0.00162 1.00296 D9 3.13953 0.00002 0.00027 0.00145 0.00172 3.14125 D10 1.05298 -0.00004 -0.00780 0.00202 -0.00578 1.04720 D11 -2.10453 0.00000 -0.00526 0.00176 -0.00350 -2.10804 D12 3.09474 -0.00009 -0.00878 0.00184 -0.00693 3.08781 D13 -0.06278 -0.00004 -0.00624 0.00158 -0.00466 -0.06743 D14 -1.05356 0.00002 -0.00707 0.00190 -0.00517 -1.05872 D15 2.07211 0.00006 -0.00453 0.00164 -0.00289 2.06923 D16 1.08883 -0.00010 -0.02904 -0.00255 -0.03159 1.05725 D17 -2.04116 -0.00002 -0.02913 -0.00085 -0.02998 -2.07114 D18 -1.01597 -0.00013 -0.02945 -0.00291 -0.03236 -1.04833 D19 2.13722 -0.00005 -0.02954 -0.00121 -0.03075 2.10647 D20 -3.05732 -0.00012 -0.02826 -0.00321 -0.03147 -3.08880 D21 0.09587 -0.00004 -0.02835 -0.00152 -0.02987 0.06600 D22 -3.13155 -0.00009 -0.00328 0.00060 -0.00268 -3.13423 D23 0.01538 -0.00008 -0.00383 0.00101 -0.00282 0.01256 D24 -0.00635 -0.00004 -0.00067 0.00033 -0.00034 -0.00669 D25 3.14058 -0.00003 -0.00123 0.00075 -0.00048 3.14010 D26 3.13529 -0.00010 0.00048 -0.00107 -0.00059 3.13471 D27 -0.01123 -0.00010 0.00022 -0.00109 -0.00086 -0.01210 D28 0.00565 -0.00002 0.00040 0.00068 0.00107 0.00672 D29 -3.14088 -0.00002 0.00015 0.00065 0.00079 -3.14008 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.055267 0.001800 NO RMS Displacement 0.015582 0.001200 NO Predicted change in Energy=-6.997173D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566250 -0.529772 -0.137190 2 1 0 0.267238 -1.158148 -0.988695 3 1 0 0.657528 -1.197283 0.729779 4 6 0 -0.557427 0.503745 0.119069 5 1 0 -0.258476 1.131553 0.971103 6 1 0 -0.648455 1.171831 -0.747498 7 6 0 1.894297 0.116566 -0.422770 8 1 0 1.927524 0.763171 -1.301967 9 6 0 -1.885647 -0.142214 0.404208 10 1 0 -1.918701 -0.790092 1.282503 11 6 0 -2.988473 0.007461 -0.330347 12 1 0 -3.919672 -0.491951 -0.075968 13 1 0 -3.003748 0.641431 -1.215061 14 6 0 2.996759 -0.031030 0.312760 15 1 0 3.927659 0.468867 0.058233 16 1 0 3.012111 -0.663651 1.198456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099693 0.000000 3 H 1.097969 1.762671 0.000000 4 C 1.548056 2.160811 2.177746 0.000000 5 H 2.160668 3.059397 2.514115 1.099761 0.000000 6 H 2.177943 2.515049 3.082310 1.097981 1.762752 7 C 1.504333 2.143009 2.141066 2.540560 2.758171 8 H 2.209406 2.558546 3.095846 2.874305 3.175083 9 C 2.540691 2.758118 2.772527 1.504239 2.142787 10 H 2.873722 3.173663 2.666133 2.209222 2.558522 11 C 3.600276 3.520188 3.983541 2.521559 3.226490 12 H 4.486499 4.336716 4.700796 3.512000 4.139623 13 H 3.908761 3.740197 4.535219 2.789865 3.543451 14 C 2.521621 3.227145 2.646895 3.599408 3.518745 15 H 3.512056 4.140279 3.731056 4.485634 4.335459 16 H 2.790002 3.544360 2.459366 3.907620 3.737805 6 7 8 9 10 6 H 0.000000 7 C 2.772114 0.000000 8 H 2.666479 1.091875 0.000000 9 C 2.140977 3.877993 4.274462 0.000000 10 H 3.095734 4.274217 4.887286 1.091898 0.000000 11 C 2.646782 4.884863 5.067758 1.333491 2.093272 12 H 3.730949 5.856005 6.104761 2.118996 2.436846 13 H 2.459135 4.989394 4.933540 2.118084 3.076429 14 C 3.982287 1.333496 2.093171 4.884528 5.067378 15 H 4.699380 2.118972 2.436657 5.855565 6.104403 16 H 4.533815 2.118165 3.076405 4.989064 4.933149 11 12 13 14 15 11 C 0.000000 12 H 1.086854 0.000000 13 H 1.088518 1.849595 0.000000 14 C 6.019807 6.942664 6.228365 0.000000 15 H 6.942389 7.907071 7.049500 1.086855 0.000000 16 H 6.228534 7.050054 6.612024 1.088532 1.849576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560467 -0.212554 -0.490381 2 1 0 0.243881 0.052205 -1.509695 3 1 0 0.673784 -1.304463 -0.469674 4 6 0 -0.560233 0.212005 0.489547 5 1 0 -0.243693 -0.053522 1.508749 6 1 0 -0.673292 1.303966 0.469536 7 6 0 1.879553 0.441062 -0.180842 8 1 0 1.890492 1.531906 -0.226999 9 6 0 -1.879504 -0.441033 0.180029 10 1 0 -1.890286 -1.531967 0.224626 11 6 0 -2.999425 0.203413 -0.149613 12 1 0 -3.922950 -0.326020 -0.368828 13 1 0 -3.037064 1.289685 -0.208495 14 6 0 2.999127 -0.202851 0.151036 15 1 0 3.922347 0.326996 0.370540 16 1 0 3.036861 -1.289043 0.211584 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2793810 1.3346891 1.3142435 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4826300872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\anti2\anti2 at correct b3lyp631gD optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.008220 0.000073 -0.000198 Ang= 0.94 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=19626819. 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) = -234.611710350 A.U. after 10 cycles NFock= 10 Conv=0.59D-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 0.000027067 0.000006625 -0.000007158 2 1 -0.000003569 0.000002919 -0.000007972 3 1 0.000012730 0.000009704 -0.000002643 4 6 0.000004418 0.000044647 0.000032444 5 1 0.000000710 -0.000006455 -0.000034260 6 1 0.000001549 -0.000018781 0.000004602 7 6 -0.000035149 -0.000038849 0.000008707 8 1 -0.000019290 -0.000009321 0.000001001 9 6 0.000013800 0.000004460 0.000026515 10 1 -0.000001186 0.000012741 -0.000013666 11 6 -0.000016252 -0.000002309 -0.000011532 12 1 0.000002194 0.000001541 -0.000003231 13 1 -0.000002913 0.000000922 0.000000573 14 6 0.000021732 -0.000007767 0.000014434 15 1 0.000000067 -0.000005302 0.000000246 16 1 -0.000005905 0.000005226 -0.000008060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044647 RMS 0.000015615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054869 RMS 0.000011462 Search for a local minimum. Step number 9 out of a maximum of 78 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 4 5 6 7 8 9 DE= -1.03D-05 DEPred=-7.00D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 7.75D-02 DXNew= 7.1352D-01 2.3237D-01 Trust test= 1.47D+00 RLast= 7.75D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 0 -1 0 1 0 Eigenvalues --- 0.00228 0.00237 0.00335 0.01932 0.02002 Eigenvalues --- 0.03108 0.03199 0.04091 0.04115 0.04331 Eigenvalues --- 0.04468 0.04660 0.04903 0.07396 0.07452 Eigenvalues --- 0.09992 0.10587 0.10637 0.11214 0.11399 Eigenvalues --- 0.12889 0.13255 0.13921 0.16610 0.17467 Eigenvalues --- 0.18057 0.21309 0.26853 0.28648 0.31191 Eigenvalues --- 0.36924 0.38786 0.38997 0.39395 0.39654 Eigenvalues --- 0.39763 0.39918 0.39925 0.40007 0.40033 Eigenvalues --- 0.57342 0.59185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.08124772D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04000 -0.12511 0.10555 -0.01988 -0.00056 Iteration 1 RMS(Cart)= 0.00082093 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07812 0.00001 0.00002 -0.00001 0.00001 2.07813 R2 2.07486 -0.00001 0.00003 -0.00006 -0.00003 2.07483 R3 2.92540 0.00001 0.00001 0.00007 0.00008 2.92548 R4 2.84278 -0.00005 -0.00014 -0.00003 -0.00017 2.84261 R5 2.07825 -0.00003 0.00001 -0.00011 -0.00010 2.07815 R6 2.07488 -0.00002 0.00002 -0.00007 -0.00004 2.07484 R7 2.84260 0.00000 0.00005 -0.00005 0.00000 2.84260 R8 2.06334 -0.00001 0.00001 -0.00002 -0.00001 2.06334 R9 2.51994 0.00002 0.00003 0.00000 0.00002 2.51997 R10 2.06339 -0.00002 0.00001 -0.00006 -0.00005 2.06334 R11 2.51993 0.00002 0.00002 0.00001 0.00003 2.51997 R12 2.05386 0.00000 0.00001 -0.00002 -0.00001 2.05385 R13 2.05700 0.00000 0.00001 -0.00002 0.00000 2.05700 R14 2.05386 0.00000 0.00001 -0.00002 -0.00001 2.05385 R15 2.05703 -0.00001 0.00001 -0.00004 -0.00003 2.05700 A1 1.86149 0.00001 -0.00009 0.00019 0.00009 1.86159 A2 1.88841 -0.00001 -0.00003 -0.00009 -0.00012 1.88829 A3 1.91618 0.00000 0.00002 -0.00002 0.00000 1.91617 A4 1.91295 0.00001 -0.00002 0.00013 0.00011 1.91306 A5 1.91528 -0.00001 0.00007 -0.00015 -0.00009 1.91520 A6 1.96642 0.00001 0.00004 -0.00003 0.00001 1.96643 A7 1.88815 0.00001 0.00001 0.00009 0.00010 1.88824 A8 1.91321 0.00000 -0.00002 -0.00012 -0.00014 1.91307 A9 1.96667 -0.00002 0.00001 -0.00018 -0.00018 1.96649 A10 1.86152 0.00000 -0.00006 0.00010 0.00004 1.86156 A11 1.91591 0.00002 0.00003 0.00018 0.00021 1.91613 A12 1.91526 0.00000 0.00003 -0.00005 -0.00002 1.91524 A13 2.01991 -0.00002 -0.00006 -0.00010 -0.00016 2.01974 A14 2.18658 0.00001 0.00006 -0.00001 0.00005 2.18663 A15 2.07662 0.00002 0.00000 0.00011 0.00011 2.07673 A16 2.01973 0.00000 0.00001 0.00002 0.00002 2.01975 A17 2.18662 0.00001 0.00002 -0.00002 0.00000 2.18662 A18 2.07676 -0.00001 -0.00002 0.00000 -0.00003 2.07674 A19 2.12713 0.00000 0.00001 -0.00001 0.00000 2.12713 A20 2.12315 0.00000 0.00002 0.00001 0.00003 2.12318 A21 2.03289 0.00000 -0.00003 0.00000 -0.00002 2.03287 A22 2.12708 0.00001 0.00002 0.00003 0.00005 2.12713 A23 2.12326 -0.00001 0.00000 -0.00008 -0.00008 2.12318 A24 2.03284 0.00000 -0.00002 0.00005 0.00003 2.03287 D1 3.14090 0.00001 0.00007 0.00057 0.00064 3.14154 D2 -1.11880 0.00001 -0.00001 0.00067 0.00066 -1.11814 D3 1.01949 0.00000 0.00002 0.00040 0.00042 1.01991 D4 1.11744 0.00000 0.00020 0.00033 0.00053 1.11798 D5 3.14093 0.00000 0.00013 0.00043 0.00056 3.14149 D6 -1.00396 -0.00001 0.00015 0.00016 0.00031 -1.00365 D7 -1.02053 0.00001 0.00010 0.00045 0.00056 -1.01997 D8 1.00296 0.00001 0.00003 0.00056 0.00058 1.00354 D9 3.14125 0.00000 0.00005 0.00029 0.00034 3.14159 D10 1.04720 0.00000 0.00023 0.00021 0.00044 1.04764 D11 -2.10804 0.00000 0.00021 0.00011 0.00033 -2.10771 D12 3.08781 0.00000 0.00017 0.00034 0.00051 3.08831 D13 -0.06743 0.00000 0.00015 0.00024 0.00039 -0.06704 D14 -1.05872 0.00001 0.00022 0.00037 0.00059 -1.05813 D15 2.06923 0.00000 0.00020 0.00027 0.00047 2.06970 D16 1.05725 0.00000 0.00051 0.00038 0.00089 1.05813 D17 -2.07114 0.00001 0.00060 0.00074 0.00134 -2.06979 D18 -1.04833 0.00000 0.00047 0.00026 0.00074 -1.04759 D19 2.10647 0.00001 0.00056 0.00063 0.00119 2.10767 D20 -3.08880 -0.00001 0.00051 0.00006 0.00058 -3.08822 D21 0.06600 0.00000 0.00060 0.00043 0.00103 0.06703 D22 -3.13423 0.00000 0.00001 0.00006 0.00007 -3.13416 D23 0.01256 0.00000 0.00001 0.00002 0.00003 0.01259 D24 -0.00669 0.00000 -0.00001 -0.00005 -0.00005 -0.00675 D25 3.14010 0.00000 -0.00001 -0.00008 -0.00009 3.14001 D26 3.13471 -0.00001 -0.00009 -0.00036 -0.00045 3.13426 D27 -0.01210 -0.00001 -0.00009 -0.00033 -0.00041 -0.01251 D28 0.00672 0.00000 0.00001 0.00002 0.00002 0.00674 D29 -3.14008 0.00000 0.00000 0.00005 0.00006 -3.14003 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002636 0.001800 NO RMS Displacement 0.000821 0.001200 YES Predicted change in Energy=-3.835353D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566070 -0.529375 -0.137225 2 1 0 0.266895 -1.157364 -0.988966 3 1 0 0.657300 -1.197154 0.729523 4 6 0 -0.557454 0.504311 0.119264 5 1 0 -0.258262 1.132244 0.971053 6 1 0 -0.648620 1.172168 -0.747436 7 6 0 1.894174 0.116735 -0.422582 8 1 0 1.927236 0.763971 -1.301317 9 6 0 -1.885589 -0.141721 0.404625 10 1 0 -1.918697 -0.788947 1.283367 11 6 0 -2.988188 0.006788 -0.330540 12 1 0 -3.919222 -0.492934 -0.076184 13 1 0 -3.003439 0.640036 -1.215769 14 6 0 2.996764 -0.031627 0.312626 15 1 0 3.927742 0.468221 0.058309 16 1 0 3.012061 -0.664867 1.197863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099700 0.000000 3 H 1.097954 1.762726 0.000000 4 C 1.548096 2.160762 2.177849 0.000000 5 H 2.160737 3.059374 2.514495 1.099709 0.000000 6 H 2.177862 2.514603 3.082292 1.097958 1.762719 7 C 1.504243 2.142932 2.140913 2.540530 2.757980 8 H 2.209214 2.558481 3.095652 2.873875 3.174223 9 C 2.540573 2.758046 2.772324 1.504237 2.142900 10 H 2.873940 3.174278 2.666297 2.209216 2.558430 11 C 3.599666 3.519140 3.982812 2.521571 3.226964 12 H 4.485856 4.335691 4.699962 3.512006 4.140114 13 H 3.907963 3.738605 4.534362 2.789906 3.544074 14 C 2.521585 3.227013 2.646762 3.599595 3.518993 15 H 3.512017 4.140182 3.730924 4.485755 4.335511 16 H 2.789926 3.544109 2.459181 3.907914 3.738457 6 7 8 9 10 6 H 0.000000 7 C 2.772232 0.000000 8 H 2.666166 1.091871 0.000000 9 C 2.140944 3.877844 4.274125 0.000000 10 H 3.095679 4.274168 4.887059 1.091873 0.000000 11 C 2.646789 4.884467 5.067260 1.333509 2.093251 12 H 3.730950 5.855533 6.104247 2.119008 2.436822 13 H 2.459201 4.988948 4.932974 2.118115 3.076417 14 C 3.982672 1.333509 2.093246 4.884460 5.067310 15 H 4.699772 2.119008 2.436816 5.855491 6.104268 16 H 4.534256 2.118116 3.076414 4.988976 4.933061 11 12 13 14 15 11 C 0.000000 12 H 1.086850 0.000000 13 H 1.088516 1.849578 0.000000 14 C 6.019534 6.942250 6.228126 0.000000 15 H 6.942205 7.906754 7.049401 1.086851 0.000000 16 H 6.228172 7.049500 6.611704 1.088517 1.849579 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560285 -0.212133 -0.490207 2 1 0 0.243534 0.053329 -1.509293 3 1 0 0.673550 -1.304045 -0.470147 4 6 0 -0.560263 0.212084 0.490106 5 1 0 -0.243493 -0.053450 1.509179 6 1 0 -0.673463 1.304009 0.470137 7 6 0 1.879432 0.441083 -0.180520 8 1 0 1.890213 1.531970 -0.225592 9 6 0 -1.879441 -0.441087 0.180483 10 1 0 -1.890269 -1.531975 0.225568 11 6 0 -2.999145 0.203200 -0.150281 12 1 0 -3.922503 -0.326347 -0.369905 13 1 0 -3.036769 1.289439 -0.209750 14 6 0 2.999127 -0.203146 0.150386 15 1 0 3.922429 0.326448 0.370133 16 1 0 3.036799 -1.289384 0.209864 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2766521 1.3347974 1.3143737 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4862494133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\anti2\anti2 at correct b3lyp631gD optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000127 -0.000005 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611710363 A.U. after 7 cycles NFock= 7 Conv=0.38D-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 0.000000742 -0.000000715 0.000002453 2 1 -0.000002588 -0.000003686 0.000002135 3 1 -0.000002786 -0.000000292 0.000003560 4 6 0.000005984 0.000007441 0.000006223 5 1 0.000001782 0.000002139 -0.000006971 6 1 -0.000000513 -0.000004693 -0.000003414 7 6 -0.000000763 -0.000005240 -0.000001537 8 1 0.000001638 -0.000006127 -0.000003264 9 6 -0.000001883 0.000007238 -0.000000193 10 1 -0.000000772 0.000006116 0.000001102 11 6 -0.000001184 0.000000976 0.000001179 12 1 -0.000001013 0.000003935 0.000001776 13 1 0.000000460 0.000000971 -0.000000874 14 6 0.000000731 -0.000002417 -0.000000369 15 1 0.000000747 -0.000005398 -0.000002616 16 1 -0.000000580 -0.000000248 0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007441 RMS 0.000003287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003870 RMS 0.000001313 Search for a local minimum. Step number 10 out of a maximum of 78 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 4 5 6 7 8 9 10 DE= -1.35D-08 DEPred=-3.84D-08 R= 3.53D-01 Trust test= 3.53D-01 RLast= 3.22D-03 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 1 0 -1 0 1 0 Eigenvalues --- 0.00222 0.00233 0.00330 0.01926 0.01943 Eigenvalues --- 0.03097 0.03143 0.04059 0.04099 0.04268 Eigenvalues --- 0.04434 0.04649 0.04884 0.07406 0.07453 Eigenvalues --- 0.09996 0.10591 0.10654 0.11226 0.11443 Eigenvalues --- 0.12893 0.13258 0.13923 0.16509 0.17330 Eigenvalues --- 0.18017 0.21341 0.26938 0.28785 0.31584 Eigenvalues --- 0.36814 0.38785 0.38968 0.39271 0.39654 Eigenvalues --- 0.39759 0.39917 0.39934 0.40004 0.40032 Eigenvalues --- 0.57336 0.59477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.82577990D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.09167 -0.08831 -0.00591 0.00031 0.00223 Iteration 1 RMS(Cart)= 0.00007488 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 R2 2.07483 0.00000 0.00000 0.00000 0.00000 2.07484 R3 2.92548 0.00000 0.00001 0.00000 0.00001 2.92549 R4 2.84261 0.00000 -0.00001 0.00001 0.00000 2.84260 R5 2.07815 0.00000 -0.00001 0.00000 -0.00001 2.07814 R6 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R7 2.84260 0.00000 0.00000 0.00001 0.00001 2.84261 R8 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R9 2.51997 0.00000 0.00000 0.00000 0.00000 2.51997 R10 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R11 2.51997 0.00000 0.00000 0.00000 0.00000 2.51997 R12 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R13 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R14 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R15 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 A1 1.86159 0.00000 0.00001 -0.00001 -0.00001 1.86158 A2 1.88829 0.00000 -0.00002 0.00000 -0.00002 1.88827 A3 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A4 1.91306 0.00000 0.00001 -0.00001 0.00000 1.91306 A5 1.91520 0.00000 0.00000 0.00002 0.00002 1.91521 A6 1.96643 0.00000 0.00001 0.00001 0.00001 1.96644 A7 1.88824 0.00000 0.00001 0.00001 0.00002 1.88827 A8 1.91307 0.00000 -0.00001 0.00000 -0.00001 1.91306 A9 1.96649 0.00000 -0.00002 -0.00002 -0.00004 1.96645 A10 1.86156 0.00000 0.00000 0.00002 0.00002 1.86158 A11 1.91613 0.00000 0.00003 0.00001 0.00004 1.91616 A12 1.91524 0.00000 0.00000 -0.00003 -0.00003 1.91521 A13 2.01974 0.00000 -0.00001 0.00002 0.00000 2.01975 A14 2.18663 0.00000 0.00001 0.00000 0.00001 2.18663 A15 2.07673 0.00000 0.00001 -0.00002 -0.00001 2.07672 A16 2.01975 0.00000 0.00000 0.00000 0.00000 2.01975 A17 2.18662 0.00000 0.00001 0.00001 0.00002 2.18663 A18 2.07674 0.00000 -0.00001 -0.00001 -0.00001 2.07672 A19 2.12713 0.00000 0.00000 0.00000 0.00000 2.12713 A20 2.12318 0.00000 0.00001 0.00000 0.00000 2.12318 A21 2.03287 0.00000 0.00000 0.00000 0.00000 2.03287 A22 2.12713 0.00000 0.00000 0.00000 0.00000 2.12713 A23 2.12318 0.00000 -0.00001 0.00001 0.00000 2.12318 A24 2.03287 0.00000 0.00000 0.00000 0.00000 2.03287 D1 3.14154 0.00000 0.00008 -0.00002 0.00006 -3.14158 D2 -1.11814 0.00000 0.00008 0.00001 0.00009 -1.11804 D3 1.01991 0.00000 0.00005 -0.00003 0.00003 1.01994 D4 1.11798 0.00000 0.00008 0.00001 0.00008 1.11806 D5 3.14149 0.00000 0.00008 0.00004 0.00011 -3.14159 D6 -1.00365 0.00000 0.00005 -0.00001 0.00004 -1.00360 D7 -1.01997 0.00000 0.00007 -0.00002 0.00005 -1.01992 D8 1.00354 0.00000 0.00007 0.00001 0.00008 1.00362 D9 3.14159 0.00000 0.00004 -0.00003 0.00001 -3.14158 D10 1.04764 0.00000 -0.00012 0.00006 -0.00007 1.04758 D11 -2.10771 0.00000 -0.00014 0.00007 -0.00007 -2.10778 D12 3.08831 0.00000 -0.00012 0.00005 -0.00007 3.08824 D13 -0.06704 0.00000 -0.00013 0.00006 -0.00007 -0.06712 D14 -1.05813 0.00000 -0.00011 0.00006 -0.00005 -1.05818 D15 2.06970 0.00000 -0.00012 0.00007 -0.00005 2.06965 D16 1.05813 0.00000 0.00005 0.00000 0.00004 1.05818 D17 -2.06979 0.00000 0.00012 0.00002 0.00014 -2.06965 D18 -1.04759 0.00000 0.00003 -0.00002 0.00002 -1.04758 D19 2.10767 0.00000 0.00011 0.00001 0.00011 2.10778 D20 -3.08822 0.00000 0.00001 -0.00003 -0.00002 -3.08824 D21 0.06703 0.00000 0.00009 0.00000 0.00008 0.06712 D22 -3.13416 0.00000 0.00001 -0.00002 0.00000 -3.13417 D23 0.01259 0.00000 0.00001 -0.00001 0.00000 0.01260 D24 -0.00675 0.00000 0.00000 -0.00001 -0.00001 -0.00675 D25 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D26 3.13426 0.00000 -0.00007 -0.00002 -0.00009 3.13417 D27 -0.01251 0.00000 -0.00007 -0.00002 -0.00009 -0.01260 D28 0.00674 0.00000 0.00001 0.00001 0.00001 0.00675 D29 -3.14003 0.00000 0.00001 0.00001 0.00002 -3.14001 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000272 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-8.936514D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0997 -DE/DX = 0.0 ! ! R2 R(1,3) 1.098 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5481 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5042 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0997 -DE/DX = 0.0 ! ! R6 R(4,6) 1.098 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3335 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3335 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0869 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0869 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6612 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.1909 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7886 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6101 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.7327 -DE/DX = 0.0 ! ! A6 A(4,1,7) 112.6682 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.1884 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6108 -DE/DX = 0.0 ! ! A9 A(1,4,9) 112.6714 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6595 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.7859 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.7352 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.7229 -DE/DX = 0.0 ! ! A14 A(1,7,14) 125.2846 -DE/DX = 0.0 ! ! A15 A(8,7,14) 118.988 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.7233 -DE/DX = 0.0 ! ! A17 A(4,9,11) 125.2839 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.9883 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8754 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.649 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.4749 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8754 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.6491 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4749 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -180.0032 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -64.0646 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 58.4366 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 64.0553 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -180.0061 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) -57.5049 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -58.44 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 57.4986 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) -180.0002 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 60.0256 -DE/DX = 0.0 ! ! D11 D(2,1,7,14) -120.7629 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 176.9472 -DE/DX = 0.0 ! ! D13 D(3,1,7,14) -3.8413 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -60.6264 -DE/DX = 0.0 ! ! D15 D(4,1,7,14) 118.5851 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 60.6266 -DE/DX = 0.0 ! ! D17 D(1,4,9,11) -118.5905 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -60.0226 -DE/DX = 0.0 ! ! D19 D(5,4,9,11) 120.7604 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -176.9421 -DE/DX = 0.0 ! ! D21 D(6,4,9,11) 3.8408 -DE/DX = 0.0 ! ! D22 D(1,7,14,15) -179.5744 -DE/DX = 0.0 ! ! D23 D(1,7,14,16) 0.7216 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -0.3865 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 179.9095 -DE/DX = 0.0 ! ! D26 D(4,9,11,12) 179.5799 -DE/DX = 0.0 ! ! D27 D(4,9,11,13) -0.7167 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 0.3863 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -179.9104 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566070 -0.529375 -0.137225 2 1 0 0.266895 -1.157364 -0.988966 3 1 0 0.657300 -1.197154 0.729523 4 6 0 -0.557454 0.504311 0.119264 5 1 0 -0.258262 1.132244 0.971053 6 1 0 -0.648620 1.172168 -0.747436 7 6 0 1.894174 0.116735 -0.422582 8 1 0 1.927236 0.763971 -1.301317 9 6 0 -1.885589 -0.141721 0.404625 10 1 0 -1.918697 -0.788947 1.283367 11 6 0 -2.988188 0.006788 -0.330540 12 1 0 -3.919222 -0.492934 -0.076184 13 1 0 -3.003439 0.640036 -1.215769 14 6 0 2.996764 -0.031627 0.312626 15 1 0 3.927742 0.468221 0.058309 16 1 0 3.012061 -0.664867 1.197863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099700 0.000000 3 H 1.097954 1.762726 0.000000 4 C 1.548096 2.160762 2.177849 0.000000 5 H 2.160737 3.059374 2.514495 1.099709 0.000000 6 H 2.177862 2.514603 3.082292 1.097958 1.762719 7 C 1.504243 2.142932 2.140913 2.540530 2.757980 8 H 2.209214 2.558481 3.095652 2.873875 3.174223 9 C 2.540573 2.758046 2.772324 1.504237 2.142900 10 H 2.873940 3.174278 2.666297 2.209216 2.558430 11 C 3.599666 3.519140 3.982812 2.521571 3.226964 12 H 4.485856 4.335691 4.699962 3.512006 4.140114 13 H 3.907963 3.738605 4.534362 2.789906 3.544074 14 C 2.521585 3.227013 2.646762 3.599595 3.518993 15 H 3.512017 4.140182 3.730924 4.485755 4.335511 16 H 2.789926 3.544109 2.459181 3.907914 3.738457 6 7 8 9 10 6 H 0.000000 7 C 2.772232 0.000000 8 H 2.666166 1.091871 0.000000 9 C 2.140944 3.877844 4.274125 0.000000 10 H 3.095679 4.274168 4.887059 1.091873 0.000000 11 C 2.646789 4.884467 5.067260 1.333509 2.093251 12 H 3.730950 5.855533 6.104247 2.119008 2.436822 13 H 2.459201 4.988948 4.932974 2.118115 3.076417 14 C 3.982672 1.333509 2.093246 4.884460 5.067310 15 H 4.699772 2.119008 2.436816 5.855491 6.104268 16 H 4.534256 2.118116 3.076414 4.988976 4.933061 11 12 13 14 15 11 C 0.000000 12 H 1.086850 0.000000 13 H 1.088516 1.849578 0.000000 14 C 6.019534 6.942250 6.228126 0.000000 15 H 6.942205 7.906754 7.049401 1.086851 0.000000 16 H 6.228172 7.049500 6.611704 1.088517 1.849579 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560285 -0.212133 -0.490207 2 1 0 0.243534 0.053329 -1.509293 3 1 0 0.673550 -1.304045 -0.470147 4 6 0 -0.560263 0.212084 0.490106 5 1 0 -0.243493 -0.053450 1.509179 6 1 0 -0.673463 1.304009 0.470137 7 6 0 1.879432 0.441083 -0.180520 8 1 0 1.890213 1.531970 -0.225592 9 6 0 -1.879441 -0.441087 0.180483 10 1 0 -1.890269 -1.531975 0.225568 11 6 0 -2.999145 0.203200 -0.150281 12 1 0 -3.922503 -0.326347 -0.369905 13 1 0 -3.036769 1.289439 -0.209750 14 6 0 2.999127 -0.203146 0.150386 15 1 0 3.922429 0.326448 0.370133 16 1 0 3.036799 -1.289384 0.209864 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2766521 1.3347974 1.3143737 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) (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 -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43914 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38018 -0.35062 -0.33829 Alpha occ. eigenvalues -- -0.32900 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18784 0.18826 Alpha virt. eigenvalues -- 0.19139 0.20591 0.24365 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37520 0.37742 0.48794 0.51648 0.53034 Alpha virt. eigenvalues -- 0.53185 0.54844 0.58048 0.60559 0.60758 Alpha virt. eigenvalues -- 0.65081 0.66975 0.67849 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74650 0.76289 0.79366 0.83500 0.84897 Alpha virt. eigenvalues -- 0.86693 0.87552 0.90043 0.90131 0.93155 Alpha virt. eigenvalues -- 0.93340 0.95925 0.96571 0.99381 1.10444 Alpha virt. eigenvalues -- 1.17502 1.18917 1.30458 1.30960 1.33669 Alpha virt. eigenvalues -- 1.37830 1.47344 1.48766 1.60931 1.62168 Alpha virt. eigenvalues -- 1.67715 1.71129 1.75446 1.85537 1.90208 Alpha virt. eigenvalues -- 1.91170 1.94124 1.98935 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08913 2.13627 2.20150 2.23353 2.25379 Alpha virt. eigenvalues -- 2.34889 2.35741 2.41825 2.46356 2.51942 Alpha virt. eigenvalues -- 2.59878 2.61722 2.78458 2.78807 2.85128 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18610 4.32153 Alpha virt. eigenvalues -- 4.39382 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054552 0.363108 0.367803 0.351919 -0.044005 -0.038449 2 H 0.363108 0.596248 -0.035490 -0.044003 0.006300 -0.004590 3 H 0.367803 -0.035490 0.597698 -0.038446 -0.004591 0.005350 4 C 0.351919 -0.044003 -0.038446 5.054556 0.363107 0.367805 5 H -0.044005 0.006300 -0.004591 0.363107 0.596258 -0.035490 6 H -0.038449 -0.004590 0.005350 0.367805 -0.035490 0.597695 7 C 0.388353 -0.032381 -0.037950 -0.041041 0.000503 -0.002065 8 H -0.056901 -0.001951 0.005400 -0.002107 -0.000168 0.004042 9 C -0.041038 0.000502 -0.002065 0.388352 -0.032384 -0.037948 10 H -0.002106 -0.000168 0.004041 -0.056899 -0.001952 0.005400 11 C -0.001595 0.001651 0.000083 -0.032338 0.000815 -0.006774 12 H -0.000103 -0.000051 0.000005 0.004903 -0.000207 0.000054 13 H 0.000191 0.000066 0.000020 -0.012414 0.000154 0.007094 14 C -0.032339 0.000816 -0.006775 -0.001596 0.001651 0.000083 15 H 0.004903 -0.000207 0.000054 -0.000103 -0.000051 0.000005 16 H -0.012414 0.000154 0.007094 0.000191 0.000066 0.000020 7 8 9 10 11 12 1 C 0.388353 -0.056901 -0.041038 -0.002106 -0.001595 -0.000103 2 H -0.032381 -0.001951 0.000502 -0.000168 0.001651 -0.000051 3 H -0.037950 0.005400 -0.002065 0.004041 0.000083 0.000005 4 C -0.041041 -0.002107 0.388352 -0.056899 -0.032338 0.004903 5 H 0.000503 -0.000168 -0.032384 -0.001952 0.000815 -0.000207 6 H -0.002065 0.004042 -0.037948 0.005400 -0.006774 0.000054 7 C 4.770392 0.367100 0.003960 0.000030 -0.000045 0.000002 8 H 0.367100 0.610140 0.000030 0.000006 0.000000 0.000000 9 C 0.003960 0.000030 4.770387 0.367100 0.684990 -0.024701 10 H 0.000030 0.000006 0.367100 0.610138 -0.047487 -0.008198 11 C -0.000045 0.000000 0.684990 -0.047487 5.007055 0.365379 12 H 0.000002 0.000000 -0.024701 -0.008198 0.365379 0.568435 13 H -0.000008 0.000000 -0.035266 0.006119 0.368714 -0.043777 14 C 0.684991 -0.047487 -0.000045 0.000000 -0.000001 0.000000 15 H -0.024701 -0.008198 0.000002 0.000000 0.000000 0.000000 16 H -0.035266 0.006120 -0.000008 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000191 -0.032339 0.004903 -0.012414 2 H 0.000066 0.000816 -0.000207 0.000154 3 H 0.000020 -0.006775 0.000054 0.007094 4 C -0.012414 -0.001596 -0.000103 0.000191 5 H 0.000154 0.001651 -0.000051 0.000066 6 H 0.007094 0.000083 0.000005 0.000020 7 C -0.000008 0.684991 -0.024701 -0.035266 8 H 0.000000 -0.047487 -0.008198 0.006120 9 C -0.035266 -0.000045 0.000002 -0.000008 10 H 0.006119 0.000000 0.000000 0.000000 11 C 0.368714 -0.000001 0.000000 0.000000 12 H -0.043777 0.000000 0.000000 0.000000 13 H 0.574900 0.000000 0.000000 0.000000 14 C 0.000000 5.007053 0.365380 0.368713 15 H 0.000000 0.365380 0.568434 -0.043777 16 H 0.000000 0.368713 -0.043777 0.574901 Mulliken charges: 1 1 C -0.301881 2 H 0.149995 3 H 0.137768 4 C -0.301885 5 H 0.149994 6 H 0.137768 7 C -0.041874 8 H 0.123974 9 C -0.041870 10 H 0.123974 11 C -0.340446 12 H 0.138258 13 H 0.134207 14 C -0.340445 15 H 0.138259 16 H 0.134206 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014118 4 C -0.014123 7 C 0.082099 9 C 0.082104 11 C -0.067982 14 C -0.067981 Electronic spatial extent (au): = 926.2566 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3811 YY= -35.8019 ZZ= -40.5346 XY= 0.1562 XZ= 1.1421 YZ= -0.4383 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1419 YY= 2.4373 ZZ= -2.2954 XY= 0.1562 XZ= 1.1421 YZ= -0.4383 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0012 YYY= 0.0000 ZZZ= -0.0004 XYY= 0.0000 XXY= -0.0001 XXZ= 0.0017 XZZ= 0.0005 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.4712 YYYY= -100.4556 ZZZZ= -83.7497 XXXY= 8.2830 XXXZ= 27.2977 YYYX= -1.1991 YYYZ= -0.9523 ZZZX= -0.3408 ZZZY= -0.9008 XXYY= -187.1091 XXZZ= -215.9049 YYZZ= -33.4087 XXYZ= -0.2006 YYXZ= 0.4419 ZZXY= 0.0976 N-N= 2.114862494133D+02 E-N=-9.649390776688D+02 KE= 2.322230372573D+02 1|1| IMPERIAL COLLEGE-CHWS-100|FOpt|RB3LYP|6-31G(d)|C6H10|SDS111|13-Ma r-2014|0||# opt=calcfc freq b3lyp/6-31g(d) geom=connectivity||Title Ca rd Required||0,1|C,0.5660704586,-0.529375156,-0.1372248569|H,0.2668949 267,-1.1573642629,-0.9889658817|H,0.6572997807,-1.1971540481,0.7295231 448|C,-0.5574543944,0.5043113667,0.1192641994|H,-0.258261669,1.1322442 075,0.9710533959|H,-0.6486202852,1.1721683761,-0.7474355058|C,1.894173 7592,0.1167354223,-0.4225820208|H,1.9272356738,0.7639711813,-1.3013165 549|C,-1.8855889493,-0.1417205578,0.4046252333|H,-1.9186973619,-0.7889 469315,1.2833673295|C,-2.9881884246,0.0067878398,-0.330539508|H,-3.919 2223948,-0.4929343115,-0.0761835075|H,-3.0034388274,0.6400361121,-1.21 57692895|C,2.9967636719,-0.0316270177,0.3126263207|H,3.9277416896,0.46 82206551,0.0583085124|H,3.0120613861,-0.6648668453,1.1978625091||Versi on=EM64W-G09RevD.01|State=1-A|HF=-234.6117104|RMSD=3.831e-009|RMSF=3.2 87e-006|Dipole=-0.0000012,0.0000097,0.0000185|Quadrupole=-0.1205012,-0 .6522428,0.7727439,0.7711487,0.4152982,-1.6304874|PG=C01 [X(C6H10)]||@ THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 4 minutes 56.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 15:43:06 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\anti2\anti2 at correct b3lyp631gD optfreq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5660704586,-0.529375156,-0.1372248569 H,0,0.2668949267,-1.1573642629,-0.9889658817 H,0,0.6572997807,-1.1971540481,0.7295231448 C,0,-0.5574543944,0.5043113667,0.1192641994 H,0,-0.258261669,1.1322442075,0.9710533959 H,0,-0.6486202852,1.1721683761,-0.7474355058 C,0,1.8941737592,0.1167354223,-0.4225820208 H,0,1.9272356738,0.7639711813,-1.3013165549 C,0,-1.8855889493,-0.1417205578,0.4046252333 H,0,-1.9186973619,-0.7889469315,1.2833673295 C,0,-2.9881884246,0.0067878398,-0.330539508 H,0,-3.9192223948,-0.4929343115,-0.0761835075 H,0,-3.0034388274,0.6400361121,-1.2157692895 C,0,2.9967636719,-0.0316270177,0.3126263207 H,0,3.9277416896,0.4682206551,0.0583085124 H,0,3.0120613861,-0.6648668453,1.1978625091 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0997 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.098 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5481 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.5042 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0997 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.098 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.5042 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0919 calculate D2E/DX2 analytically ! ! R9 R(7,14) 1.3335 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0919 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3335 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0869 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0885 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0869 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.6612 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.1909 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.7886 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.6101 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 109.7327 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 112.6682 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 108.1884 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.6108 calculate D2E/DX2 analytically ! ! A9 A(1,4,9) 112.6714 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 106.6595 calculate D2E/DX2 analytically ! ! A11 A(5,4,9) 109.7859 calculate D2E/DX2 analytically ! ! A12 A(6,4,9) 109.7352 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 115.7229 calculate D2E/DX2 analytically ! ! A14 A(1,7,14) 125.2846 calculate D2E/DX2 analytically ! ! A15 A(8,7,14) 118.988 calculate D2E/DX2 analytically ! ! A16 A(4,9,10) 115.7233 calculate D2E/DX2 analytically ! ! A17 A(4,9,11) 125.2839 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 118.9883 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 121.8754 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 121.649 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 116.4749 calculate D2E/DX2 analytically ! ! A22 A(7,14,15) 121.8754 calculate D2E/DX2 analytically ! ! A23 A(7,14,16) 121.6491 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.4749 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.9968 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -64.0646 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,9) 58.4366 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 64.0553 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 179.9939 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,9) -57.5049 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) -58.44 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) 57.4986 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,9) 179.9998 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 60.0256 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,14) -120.7629 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,8) 176.9472 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,14) -3.8413 calculate D2E/DX2 analytically ! ! D14 D(4,1,7,8) -60.6264 calculate D2E/DX2 analytically ! ! D15 D(4,1,7,14) 118.5851 calculate D2E/DX2 analytically ! ! D16 D(1,4,9,10) 60.6266 calculate D2E/DX2 analytically ! ! D17 D(1,4,9,11) -118.5905 calculate D2E/DX2 analytically ! ! D18 D(5,4,9,10) -60.0226 calculate D2E/DX2 analytically ! ! D19 D(5,4,9,11) 120.7604 calculate D2E/DX2 analytically ! ! D20 D(6,4,9,10) -176.9421 calculate D2E/DX2 analytically ! ! D21 D(6,4,9,11) 3.8408 calculate D2E/DX2 analytically ! ! D22 D(1,7,14,15) -179.5744 calculate D2E/DX2 analytically ! ! D23 D(1,7,14,16) 0.7216 calculate D2E/DX2 analytically ! ! D24 D(8,7,14,15) -0.3865 calculate D2E/DX2 analytically ! ! D25 D(8,7,14,16) 179.9095 calculate D2E/DX2 analytically ! ! D26 D(4,9,11,12) 179.5799 calculate D2E/DX2 analytically ! ! D27 D(4,9,11,13) -0.7167 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,12) 0.3863 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,13) -179.9104 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566070 -0.529375 -0.137225 2 1 0 0.266895 -1.157364 -0.988966 3 1 0 0.657300 -1.197154 0.729523 4 6 0 -0.557454 0.504311 0.119264 5 1 0 -0.258262 1.132244 0.971053 6 1 0 -0.648620 1.172168 -0.747436 7 6 0 1.894174 0.116735 -0.422582 8 1 0 1.927236 0.763971 -1.301317 9 6 0 -1.885589 -0.141721 0.404625 10 1 0 -1.918697 -0.788947 1.283367 11 6 0 -2.988188 0.006788 -0.330540 12 1 0 -3.919222 -0.492934 -0.076184 13 1 0 -3.003439 0.640036 -1.215769 14 6 0 2.996764 -0.031627 0.312626 15 1 0 3.927742 0.468221 0.058309 16 1 0 3.012061 -0.664867 1.197863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099700 0.000000 3 H 1.097954 1.762726 0.000000 4 C 1.548096 2.160762 2.177849 0.000000 5 H 2.160737 3.059374 2.514495 1.099709 0.000000 6 H 2.177862 2.514603 3.082292 1.097958 1.762719 7 C 1.504243 2.142932 2.140913 2.540530 2.757980 8 H 2.209214 2.558481 3.095652 2.873875 3.174223 9 C 2.540573 2.758046 2.772324 1.504237 2.142900 10 H 2.873940 3.174278 2.666297 2.209216 2.558430 11 C 3.599666 3.519140 3.982812 2.521571 3.226964 12 H 4.485856 4.335691 4.699962 3.512006 4.140114 13 H 3.907963 3.738605 4.534362 2.789906 3.544074 14 C 2.521585 3.227013 2.646762 3.599595 3.518993 15 H 3.512017 4.140182 3.730924 4.485755 4.335511 16 H 2.789926 3.544109 2.459181 3.907914 3.738457 6 7 8 9 10 6 H 0.000000 7 C 2.772232 0.000000 8 H 2.666166 1.091871 0.000000 9 C 2.140944 3.877844 4.274125 0.000000 10 H 3.095679 4.274168 4.887059 1.091873 0.000000 11 C 2.646789 4.884467 5.067260 1.333509 2.093251 12 H 3.730950 5.855533 6.104247 2.119008 2.436822 13 H 2.459201 4.988948 4.932974 2.118115 3.076417 14 C 3.982672 1.333509 2.093246 4.884460 5.067310 15 H 4.699772 2.119008 2.436816 5.855491 6.104268 16 H 4.534256 2.118116 3.076414 4.988976 4.933061 11 12 13 14 15 11 C 0.000000 12 H 1.086850 0.000000 13 H 1.088516 1.849578 0.000000 14 C 6.019534 6.942250 6.228126 0.000000 15 H 6.942205 7.906754 7.049401 1.086851 0.000000 16 H 6.228172 7.049500 6.611704 1.088517 1.849579 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560285 -0.212133 -0.490207 2 1 0 0.243534 0.053329 -1.509293 3 1 0 0.673550 -1.304045 -0.470147 4 6 0 -0.560263 0.212084 0.490106 5 1 0 -0.243493 -0.053450 1.509179 6 1 0 -0.673463 1.304009 0.470137 7 6 0 1.879432 0.441083 -0.180520 8 1 0 1.890213 1.531970 -0.225592 9 6 0 -1.879441 -0.441087 0.180483 10 1 0 -1.890269 -1.531975 0.225568 11 6 0 -2.999145 0.203200 -0.150281 12 1 0 -3.922503 -0.326347 -0.369905 13 1 0 -3.036769 1.289439 -0.209750 14 6 0 2.999127 -0.203146 0.150386 15 1 0 3.922429 0.326448 0.370133 16 1 0 3.036799 -1.289384 0.209864 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2766521 1.3347974 1.3143737 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4862494133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\anti2\anti2 at correct b3lyp631gD optfreq.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=19626819. 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) = -234.611710363 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=19573725. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.65D+01 5.72D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.56D+00 4.92D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.52D-02 4.08D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.87D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.31D-08 4.22D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-11 6.61D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 258 with 51 vectors. Isotropic polarizability for W= 0.000000 63.29 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) (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) (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 -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43914 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38018 -0.35062 -0.33829 Alpha occ. eigenvalues -- -0.32900 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18784 0.18826 Alpha virt. eigenvalues -- 0.19139 0.20591 0.24365 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37520 0.37742 0.48794 0.51648 0.53034 Alpha virt. eigenvalues -- 0.53185 0.54844 0.58048 0.60559 0.60758 Alpha virt. eigenvalues -- 0.65081 0.66975 0.67849 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74650 0.76289 0.79366 0.83500 0.84897 Alpha virt. eigenvalues -- 0.86693 0.87552 0.90043 0.90131 0.93155 Alpha virt. eigenvalues -- 0.93340 0.95925 0.96571 0.99381 1.10444 Alpha virt. eigenvalues -- 1.17502 1.18917 1.30458 1.30960 1.33669 Alpha virt. eigenvalues -- 1.37830 1.47344 1.48766 1.60931 1.62168 Alpha virt. eigenvalues -- 1.67715 1.71129 1.75446 1.85537 1.90208 Alpha virt. eigenvalues -- 1.91170 1.94124 1.98935 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08913 2.13627 2.20150 2.23353 2.25379 Alpha virt. eigenvalues -- 2.34889 2.35741 2.41825 2.46356 2.51942 Alpha virt. eigenvalues -- 2.59878 2.61722 2.78458 2.78807 2.85128 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18610 4.32153 Alpha virt. eigenvalues -- 4.39382 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054552 0.363108 0.367803 0.351919 -0.044005 -0.038448 2 H 0.363108 0.596248 -0.035490 -0.044003 0.006300 -0.004590 3 H 0.367803 -0.035490 0.597698 -0.038446 -0.004591 0.005350 4 C 0.351919 -0.044003 -0.038446 5.054556 0.363107 0.367805 5 H -0.044005 0.006300 -0.004591 0.363107 0.596258 -0.035490 6 H -0.038448 -0.004590 0.005350 0.367805 -0.035490 0.597695 7 C 0.388354 -0.032381 -0.037950 -0.041041 0.000503 -0.002065 8 H -0.056901 -0.001951 0.005400 -0.002107 -0.000168 0.004042 9 C -0.041038 0.000502 -0.002065 0.388352 -0.032384 -0.037948 10 H -0.002106 -0.000168 0.004041 -0.056899 -0.001952 0.005400 11 C -0.001595 0.001651 0.000083 -0.032338 0.000815 -0.006774 12 H -0.000103 -0.000051 0.000005 0.004903 -0.000207 0.000054 13 H 0.000191 0.000066 0.000020 -0.012414 0.000154 0.007094 14 C -0.032339 0.000816 -0.006775 -0.001596 0.001651 0.000083 15 H 0.004903 -0.000207 0.000054 -0.000103 -0.000051 0.000005 16 H -0.012414 0.000154 0.007094 0.000191 0.000066 0.000020 7 8 9 10 11 12 1 C 0.388354 -0.056901 -0.041038 -0.002106 -0.001595 -0.000103 2 H -0.032381 -0.001951 0.000502 -0.000168 0.001651 -0.000051 3 H -0.037950 0.005400 -0.002065 0.004041 0.000083 0.000005 4 C -0.041041 -0.002107 0.388352 -0.056899 -0.032338 0.004903 5 H 0.000503 -0.000168 -0.032384 -0.001952 0.000815 -0.000207 6 H -0.002065 0.004042 -0.037948 0.005400 -0.006774 0.000054 7 C 4.770391 0.367100 0.003960 0.000030 -0.000045 0.000002 8 H 0.367100 0.610140 0.000030 0.000006 0.000000 0.000000 9 C 0.003960 0.000030 4.770388 0.367100 0.684990 -0.024701 10 H 0.000030 0.000006 0.367100 0.610138 -0.047487 -0.008198 11 C -0.000045 0.000000 0.684990 -0.047487 5.007054 0.365379 12 H 0.000002 0.000000 -0.024701 -0.008198 0.365379 0.568435 13 H -0.000008 0.000000 -0.035266 0.006119 0.368714 -0.043777 14 C 0.684991 -0.047487 -0.000045 0.000000 -0.000001 0.000000 15 H -0.024701 -0.008198 0.000002 0.000000 0.000000 0.000000 16 H -0.035266 0.006120 -0.000008 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000191 -0.032339 0.004903 -0.012414 2 H 0.000066 0.000816 -0.000207 0.000154 3 H 0.000020 -0.006775 0.000054 0.007094 4 C -0.012414 -0.001596 -0.000103 0.000191 5 H 0.000154 0.001651 -0.000051 0.000066 6 H 0.007094 0.000083 0.000005 0.000020 7 C -0.000008 0.684991 -0.024701 -0.035266 8 H 0.000000 -0.047487 -0.008198 0.006120 9 C -0.035266 -0.000045 0.000002 -0.000008 10 H 0.006119 0.000000 0.000000 0.000000 11 C 0.368714 -0.000001 0.000000 0.000000 12 H -0.043777 0.000000 0.000000 0.000000 13 H 0.574900 0.000000 0.000000 0.000000 14 C 0.000000 5.007054 0.365380 0.368713 15 H 0.000000 0.365380 0.568434 -0.043777 16 H 0.000000 0.368713 -0.043777 0.574901 Mulliken charges: 1 1 C -0.301882 2 H 0.149995 3 H 0.137768 4 C -0.301885 5 H 0.149994 6 H 0.137768 7 C -0.041873 8 H 0.123973 9 C -0.041870 10 H 0.123974 11 C -0.340446 12 H 0.138258 13 H 0.134207 14 C -0.340446 15 H 0.138259 16 H 0.134206 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014118 4 C -0.014123 7 C 0.082100 9 C 0.082104 11 C -0.067982 14 C -0.067981 APT charges: 1 1 C 0.103709 2 H -0.043778 3 H -0.041175 4 C 0.103713 5 H -0.043783 6 H -0.041174 7 C 0.069913 8 H -0.013610 9 C 0.069914 10 H -0.013608 11 C -0.106839 12 H 0.013842 13 H 0.017934 14 C -0.106837 15 H 0.013844 16 H 0.017934 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018757 4 C 0.018756 7 C 0.056303 9 C 0.056306 11 C -0.075062 14 C -0.075059 Electronic spatial extent (au): = 926.2566 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3811 YY= -35.8019 ZZ= -40.5346 XY= 0.1562 XZ= 1.1421 YZ= -0.4383 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1419 YY= 2.4373 ZZ= -2.2954 XY= 0.1562 XZ= 1.1421 YZ= -0.4383 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0013 YYY= 0.0000 ZZZ= -0.0004 XYY= 0.0000 XXY= -0.0001 XXZ= 0.0017 XZZ= 0.0005 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.4713 YYYY= -100.4556 ZZZZ= -83.7497 XXXY= 8.2830 XXXZ= 27.2977 YYYX= -1.1991 YYYZ= -0.9523 ZZZX= -0.3408 ZZZY= -0.9008 XXYY= -187.1091 XXZZ= -215.9049 YYZZ= -33.4087 XXYZ= -0.2006 YYXZ= 0.4419 ZZXY= 0.0976 N-N= 2.114862494133D+02 E-N=-9.649390767336D+02 KE= 2.322230370238D+02 Exact polarizability: 93.189 -7.740 58.616 10.106 -2.603 38.075 Approx polarizability: 117.305 -18.331 87.032 17.276 -6.649 54.749 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 --- -9.4122 -0.0007 -0.0006 -0.0005 3.5638 13.2645 Low frequencies --- 74.3253 81.0379 121.4356 Diagonal vibrational polarizability: 1.5818277 0.9488612 3.7883576 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 -- 74.3253 81.0379 121.4289 Red. masses -- 2.7385 2.6590 2.4737 Frc consts -- 0.0089 0.0103 0.0215 IR Inten -- 0.0199 0.1170 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.13 -0.01 0.18 -0.06 -0.06 0.08 -0.11 2 1 -0.05 0.03 0.14 0.05 0.30 -0.05 -0.19 0.25 -0.02 3 1 -0.04 0.01 0.11 -0.11 0.17 -0.16 -0.06 0.08 -0.29 4 6 -0.04 0.01 0.13 -0.01 0.18 -0.06 0.06 -0.08 0.11 5 1 -0.05 0.03 0.14 0.05 0.30 -0.05 0.19 -0.25 0.02 6 1 -0.04 0.01 0.11 -0.11 0.17 -0.16 0.06 -0.08 0.29 7 6 -0.02 0.00 0.10 0.05 0.00 0.05 -0.03 0.03 -0.13 8 1 -0.07 0.01 0.31 0.19 0.01 0.17 0.06 0.02 -0.29 9 6 -0.02 0.00 0.10 0.05 0.00 0.05 0.03 -0.03 0.13 10 1 -0.07 0.01 0.31 0.19 0.01 0.17 -0.06 -0.02 0.29 11 6 0.06 -0.02 -0.22 -0.04 -0.18 0.02 0.13 0.01 -0.10 12 1 0.07 -0.03 -0.26 0.02 -0.32 0.11 0.11 0.06 -0.13 13 1 0.11 -0.03 -0.44 -0.18 -0.19 -0.11 0.23 0.01 -0.27 14 6 0.06 -0.02 -0.22 -0.04 -0.18 0.02 -0.13 -0.01 0.10 15 1 0.07 -0.03 -0.26 0.02 -0.32 0.11 -0.11 -0.06 0.13 16 1 0.11 -0.03 -0.44 -0.18 -0.19 -0.11 -0.23 -0.01 0.27 4 5 6 A A A Frequencies -- 220.6955 348.8496 394.5107 Red. masses -- 1.7640 2.4938 1.9818 Frc consts -- 0.0506 0.1788 0.1817 IR Inten -- 0.1575 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.13 -0.07 -0.09 0.00 0.06 0.04 0.07 2 1 -0.10 -0.04 0.13 -0.11 -0.22 -0.02 0.09 -0.17 0.01 3 1 -0.03 0.04 0.20 -0.06 -0.08 0.16 0.23 0.06 0.23 4 6 -0.02 0.04 0.13 0.07 0.09 0.00 -0.06 -0.04 -0.07 5 1 -0.10 -0.04 0.13 0.11 0.22 0.02 -0.09 0.17 -0.01 6 1 -0.03 0.04 0.20 0.06 0.08 -0.16 -0.23 -0.06 -0.23 7 6 0.04 0.01 -0.10 -0.17 -0.01 0.04 0.02 0.15 0.01 8 1 0.17 0.00 -0.41 -0.30 0.00 0.29 0.12 0.14 -0.10 9 6 0.04 0.01 -0.10 0.17 0.01 -0.04 -0.02 -0.15 -0.01 10 1 0.17 0.00 -0.41 0.30 0.00 -0.29 -0.12 -0.14 0.10 11 6 -0.01 -0.05 -0.03 0.16 0.00 0.02 0.08 0.05 0.03 12 1 0.08 -0.12 -0.26 0.21 0.00 -0.18 -0.08 0.30 0.12 13 1 -0.17 -0.03 0.27 0.11 0.01 0.28 0.38 0.06 -0.01 14 6 -0.01 -0.05 -0.03 -0.16 0.00 -0.02 -0.08 -0.05 -0.03 15 1 0.08 -0.12 -0.26 -0.21 0.00 0.18 0.08 -0.30 -0.12 16 1 -0.17 -0.03 0.27 -0.11 -0.01 -0.28 -0.38 -0.06 0.01 7 8 9 A A A Frequencies -- 462.2836 625.7058 669.5337 Red. masses -- 1.9606 1.5557 1.4846 Frc consts -- 0.2469 0.3589 0.3921 IR Inten -- 2.8979 0.0000 20.0048 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.01 0.03 -0.01 -0.04 -0.03 0.03 0.05 2 1 0.06 -0.28 -0.03 -0.09 -0.19 -0.05 -0.18 -0.13 0.05 3 1 0.30 -0.04 0.19 0.11 0.00 0.11 -0.06 0.03 0.19 4 6 0.10 -0.06 0.01 -0.03 0.01 0.04 -0.03 0.03 0.05 5 1 0.06 -0.28 -0.03 0.09 0.19 0.05 -0.18 -0.13 0.05 6 1 0.30 -0.04 0.19 -0.11 0.00 -0.11 -0.06 0.03 0.19 7 6 0.00 0.13 0.00 0.08 0.03 -0.11 0.04 -0.02 -0.12 8 1 -0.04 0.13 0.09 0.03 0.05 0.23 -0.01 0.00 0.21 9 6 0.00 0.13 0.00 -0.08 -0.03 0.11 0.04 -0.02 -0.12 10 1 -0.04 0.13 0.09 -0.03 -0.05 -0.23 -0.01 0.00 0.21 11 6 -0.10 -0.03 -0.02 -0.03 0.01 -0.03 0.01 -0.01 0.02 12 1 0.00 -0.26 0.11 0.05 0.05 -0.49 -0.13 0.05 0.47 13 1 -0.33 -0.04 -0.18 -0.06 0.03 0.31 0.14 -0.02 -0.28 14 6 -0.10 -0.03 -0.02 0.03 -0.01 0.03 0.01 -0.01 0.02 15 1 0.00 -0.26 0.11 -0.05 -0.05 0.49 -0.13 0.05 0.47 16 1 -0.33 -0.04 -0.18 0.06 -0.03 -0.31 0.14 -0.02 -0.28 10 11 12 A A A Frequencies -- 788.3961 938.1204 938.4754 Red. masses -- 1.2171 2.0044 1.3480 Frc consts -- 0.4457 1.0393 0.6995 IR Inten -- 4.0259 11.8816 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.06 0.13 0.06 0.04 0.01 0.03 0.02 2 1 0.16 -0.40 -0.23 0.15 0.08 0.04 0.02 0.00 0.01 3 1 -0.05 0.06 0.45 0.17 0.07 0.04 0.05 0.03 0.04 4 6 -0.04 0.05 -0.06 0.13 0.06 0.04 -0.01 -0.03 -0.02 5 1 0.16 -0.40 -0.23 0.15 0.08 0.04 -0.02 0.00 -0.01 6 1 -0.05 0.06 0.45 0.17 0.07 0.04 -0.05 -0.03 -0.04 7 6 -0.01 -0.01 0.04 -0.06 -0.06 -0.04 -0.02 -0.01 0.02 8 1 0.09 -0.01 0.00 0.04 -0.06 0.02 0.05 -0.01 0.00 9 6 -0.01 -0.01 0.04 -0.06 -0.06 -0.04 0.02 0.01 -0.02 10 1 0.09 -0.01 0.00 0.04 -0.06 0.02 -0.05 0.01 0.00 11 6 0.02 -0.01 0.00 -0.11 -0.03 0.03 -0.01 0.02 0.11 12 1 0.00 0.06 -0.10 -0.24 0.33 -0.30 0.20 -0.11 -0.46 13 1 0.10 -0.01 0.05 0.32 -0.02 -0.16 0.02 -0.01 -0.46 14 6 0.02 -0.01 0.00 -0.11 -0.03 0.03 0.01 -0.02 -0.11 15 1 0.00 0.06 -0.10 -0.24 0.33 -0.30 -0.20 0.12 0.46 16 1 0.10 -0.01 0.05 0.32 -0.02 -0.16 -0.02 0.01 0.46 13 14 15 A A A Frequencies -- 939.9899 941.3856 1002.1654 Red. masses -- 1.4221 1.4207 1.8528 Frc consts -- 0.7404 0.7418 1.0963 IR Inten -- 61.7624 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.01 0.00 0.10 0.04 0.15 -0.02 0.08 2 1 0.07 0.02 0.00 -0.04 -0.11 0.00 0.38 0.31 0.09 3 1 0.06 0.02 0.02 0.19 0.12 0.18 0.03 -0.04 -0.22 4 6 0.04 0.02 0.01 0.00 -0.10 -0.04 -0.15 0.02 -0.08 5 1 0.07 0.02 0.00 0.04 0.11 0.00 -0.38 -0.31 -0.09 6 1 0.06 0.02 0.02 -0.19 -0.12 -0.18 -0.03 0.04 0.22 7 6 -0.03 -0.02 0.03 -0.02 -0.02 -0.03 -0.02 -0.05 -0.06 8 1 0.02 -0.02 -0.01 0.23 -0.02 0.07 -0.14 -0.05 -0.20 9 6 -0.03 -0.02 0.03 0.02 0.02 0.03 0.02 0.05 0.06 10 1 0.02 -0.02 -0.01 -0.23 0.02 -0.07 0.14 0.05 0.20 11 6 -0.01 -0.02 -0.12 0.06 0.05 -0.02 0.06 -0.01 0.00 12 1 -0.22 0.14 0.42 0.21 -0.31 0.18 0.14 -0.08 -0.15 13 1 -0.03 0.02 0.47 -0.38 0.03 0.06 -0.02 0.00 0.24 14 6 0.00 -0.02 -0.12 -0.06 -0.05 0.02 -0.06 0.01 0.00 15 1 -0.22 0.14 0.43 -0.21 0.31 -0.18 -0.14 0.08 0.15 16 1 -0.03 0.02 0.47 0.38 -0.03 -0.06 0.02 0.00 -0.24 16 17 18 A A A Frequencies -- 1033.8385 1035.8618 1042.6008 Red. masses -- 2.5017 1.0876 1.3187 Frc consts -- 1.5754 0.6876 0.8445 IR Inten -- 0.0000 19.7166 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.07 0.20 0.01 0.00 0.01 0.00 -0.01 -0.07 2 1 -0.15 0.17 0.23 0.11 0.05 -0.01 -0.03 -0.09 -0.08 3 1 -0.35 0.04 0.11 -0.08 -0.01 0.03 0.05 0.00 0.06 4 6 0.15 -0.07 -0.20 0.01 0.00 0.01 0.00 0.01 0.07 5 1 0.15 -0.17 -0.23 0.11 0.05 -0.01 0.03 0.09 0.08 6 1 0.35 -0.04 -0.11 -0.08 -0.01 0.03 -0.05 0.00 -0.06 7 6 0.02 0.01 -0.02 -0.02 -0.01 0.05 -0.02 0.01 0.09 8 1 0.04 0.00 -0.22 0.05 -0.04 -0.54 0.20 -0.02 -0.55 9 6 -0.02 -0.01 0.02 -0.02 -0.01 0.05 0.02 -0.01 -0.09 10 1 -0.04 0.00 0.22 0.05 -0.04 -0.54 -0.20 0.02 0.55 11 6 -0.03 -0.02 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 12 1 -0.03 0.09 -0.26 -0.03 -0.03 0.24 0.05 -0.02 -0.18 13 1 0.02 0.00 0.27 0.02 -0.01 -0.34 -0.10 0.02 0.27 14 6 0.03 0.02 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 15 1 0.03 -0.09 0.26 -0.03 -0.03 0.24 -0.05 0.02 0.18 16 1 -0.02 0.00 -0.27 0.02 -0.01 -0.34 0.10 -0.02 -0.27 19 20 21 A A A Frequencies -- 1068.1120 1203.2250 1250.6324 Red. masses -- 1.3464 2.0967 1.4149 Frc consts -- 0.9050 1.7885 1.3039 IR Inten -- 9.5925 0.0000 0.5898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.02 0.02 0.15 -0.02 -0.03 -0.07 0.03 2 1 -0.30 -0.06 0.05 0.07 -0.15 -0.11 0.45 0.11 -0.08 3 1 0.27 -0.01 -0.13 0.24 0.17 0.25 -0.42 -0.11 -0.03 4 6 -0.06 -0.04 -0.02 -0.02 -0.15 0.02 -0.03 -0.07 0.03 5 1 -0.30 -0.06 0.05 -0.07 0.15 0.11 0.45 0.11 -0.08 6 1 0.27 -0.01 -0.13 -0.24 -0.17 -0.25 -0.42 -0.11 -0.03 7 6 0.02 0.07 0.04 -0.06 -0.13 -0.01 0.06 0.08 -0.02 8 1 0.40 0.07 -0.09 -0.29 -0.13 -0.06 0.07 0.08 0.06 9 6 0.02 0.07 0.04 0.06 0.13 0.01 0.06 0.08 -0.02 10 1 0.40 0.07 -0.09 0.29 0.13 0.06 0.07 0.08 0.06 11 6 -0.01 -0.05 0.00 -0.05 -0.06 -0.01 -0.04 -0.03 -0.01 12 1 -0.13 0.17 0.00 -0.18 0.21 -0.06 -0.13 0.14 0.00 13 1 0.29 -0.04 -0.01 0.26 -0.03 0.07 0.14 -0.02 0.02 14 6 -0.01 -0.05 0.00 0.05 0.06 0.01 -0.04 -0.03 -0.01 15 1 -0.13 0.17 0.00 0.18 -0.21 0.06 -0.13 0.14 0.00 16 1 0.29 -0.04 -0.01 -0.26 0.03 -0.07 0.14 -0.02 0.02 22 23 24 A A A Frequencies -- 1289.1615 1323.3274 1338.6627 Red. masses -- 1.2802 1.1082 1.2604 Frc consts -- 1.2536 1.1434 1.3308 IR Inten -- 6.4502 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.04 0.03 -0.02 0.03 -0.01 0.04 -0.02 2 1 0.44 0.03 -0.11 -0.45 0.03 0.20 0.18 -0.04 -0.10 3 1 0.45 0.05 -0.14 0.35 0.01 -0.15 -0.23 0.02 0.14 4 6 -0.08 0.01 0.04 -0.03 0.02 -0.03 0.01 -0.04 0.02 5 1 0.44 0.03 -0.11 0.45 -0.03 -0.20 -0.18 0.04 0.10 6 1 0.45 0.05 -0.14 -0.35 -0.01 0.15 0.23 -0.02 -0.14 7 6 -0.02 -0.03 -0.03 -0.02 0.01 0.01 0.02 0.06 0.00 8 1 0.18 -0.03 0.07 -0.26 0.01 -0.10 -0.53 0.07 -0.13 9 6 -0.02 -0.03 -0.03 0.02 -0.01 -0.01 -0.02 -0.06 0.00 10 1 0.18 -0.03 0.07 0.26 -0.01 0.10 0.53 -0.07 0.13 11 6 0.01 0.03 0.00 -0.02 0.03 -0.01 -0.01 0.07 -0.01 12 1 0.06 -0.08 0.07 -0.04 0.06 -0.01 0.03 -0.02 0.01 13 1 -0.07 0.02 -0.04 -0.14 0.03 -0.04 -0.25 0.06 -0.07 14 6 0.01 0.03 0.00 0.02 -0.03 0.01 0.01 -0.07 0.01 15 1 0.06 -0.08 0.07 0.04 -0.06 0.01 -0.03 0.02 -0.01 16 1 -0.07 0.02 -0.04 0.14 -0.03 0.04 0.25 -0.06 0.07 25 26 27 A A A Frequencies -- 1342.6045 1384.5058 1473.7698 Red. masses -- 1.2415 1.4048 1.1814 Frc consts -- 1.3186 1.5865 1.5119 IR Inten -- 1.3933 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.12 0.03 -0.02 -0.03 0.01 0.01 2 1 -0.07 0.00 0.03 -0.41 0.00 0.14 -0.01 -0.17 -0.05 3 1 -0.21 -0.05 0.03 -0.45 -0.02 0.21 0.09 0.01 -0.19 4 6 0.03 -0.02 -0.01 -0.12 -0.03 0.02 0.03 -0.01 -0.01 5 1 -0.07 0.00 0.03 0.41 0.00 -0.14 0.01 0.17 0.05 6 1 -0.21 -0.05 0.03 0.45 0.02 -0.22 -0.09 -0.01 0.19 7 6 0.01 -0.06 0.01 0.01 -0.02 0.02 0.07 -0.01 0.02 8 1 0.55 -0.06 0.15 0.00 -0.02 0.01 -0.17 -0.01 -0.06 9 6 0.01 -0.06 0.01 -0.01 0.02 -0.02 -0.07 0.01 -0.02 10 1 0.55 -0.06 0.15 0.00 0.02 -0.01 0.17 0.01 0.06 11 6 -0.03 0.07 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.01 12 1 -0.03 0.06 -0.02 0.07 -0.11 0.05 0.22 -0.40 0.08 13 1 -0.30 0.06 -0.08 0.14 -0.01 0.01 0.39 0.03 0.11 14 6 -0.03 0.07 -0.01 -0.01 0.01 -0.01 0.01 -0.02 0.01 15 1 -0.03 0.06 -0.02 -0.07 0.11 -0.05 -0.22 0.40 -0.08 16 1 -0.30 0.06 -0.08 -0.14 0.01 -0.01 -0.39 -0.03 -0.11 28 29 30 A A A Frequencies -- 1476.1943 1509.2289 1523.6664 Red. masses -- 1.1824 1.1104 1.1070 Frc consts -- 1.5181 1.4902 1.5141 IR Inten -- 1.5107 0.0000 5.6269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 0.03 0.04 0.04 -0.02 -0.04 -0.05 2 1 -0.01 -0.11 -0.04 -0.02 -0.47 -0.09 0.00 0.48 0.10 3 1 0.08 0.02 -0.11 -0.20 -0.01 -0.44 0.16 0.00 0.46 4 6 -0.03 0.01 0.01 -0.03 -0.04 -0.04 -0.02 -0.04 -0.05 5 1 -0.01 -0.11 -0.04 0.02 0.47 0.09 0.00 0.48 0.10 6 1 0.08 0.02 -0.11 0.20 0.01 0.44 0.16 0.00 0.46 7 6 0.07 -0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 8 1 -0.20 -0.01 -0.06 0.05 0.00 0.00 -0.02 0.00 0.02 9 6 0.07 -0.01 0.02 0.02 0.00 0.00 0.01 0.00 0.00 10 1 -0.20 -0.01 -0.06 -0.05 0.00 0.00 -0.02 0.00 0.02 11 6 0.02 -0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 12 1 -0.23 0.42 -0.08 -0.07 0.12 -0.03 -0.04 0.08 -0.02 13 1 -0.41 -0.03 -0.11 -0.12 -0.01 -0.02 -0.08 -0.01 -0.01 14 6 0.02 -0.02 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 15 1 -0.23 0.42 -0.08 0.07 -0.12 0.03 -0.04 0.08 -0.02 16 1 -0.41 -0.03 -0.11 0.12 0.01 0.02 -0.08 -0.01 -0.01 31 32 33 A A A Frequencies -- 1731.0918 1734.3310 3021.9201 Red. masses -- 4.4521 4.5018 1.0618 Frc consts -- 7.8606 7.9781 5.7132 IR Inten -- 0.0000 18.1288 0.0009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.01 -0.05 0.00 -0.01 0.01 0.01 0.05 2 1 -0.10 -0.03 0.01 -0.07 -0.03 -0.01 -0.18 0.16 -0.58 3 1 0.11 0.02 0.02 0.13 0.02 0.01 0.04 -0.32 0.02 4 6 0.04 -0.01 0.01 -0.05 0.00 -0.01 -0.01 -0.01 -0.05 5 1 0.10 0.03 -0.01 -0.07 -0.03 -0.01 0.18 -0.16 0.58 6 1 -0.11 -0.02 -0.02 0.13 0.02 0.01 -0.04 0.32 -0.02 7 6 0.26 -0.10 0.08 0.27 -0.10 0.08 0.00 0.00 0.00 8 1 -0.25 -0.13 -0.06 -0.26 -0.13 -0.06 0.00 -0.02 0.00 9 6 -0.26 0.10 -0.08 0.27 -0.10 0.08 0.00 0.00 0.00 10 1 0.25 0.13 0.06 -0.26 -0.13 -0.06 0.00 0.02 0.00 11 6 0.23 -0.12 0.07 -0.22 0.12 -0.07 0.00 0.00 0.00 12 1 0.02 0.32 0.00 -0.03 -0.32 0.01 0.00 0.00 0.00 13 1 -0.31 -0.18 -0.07 0.30 0.17 0.07 0.00 -0.01 0.00 14 6 -0.23 0.12 -0.07 -0.22 0.12 -0.07 0.00 0.00 0.00 15 1 -0.02 -0.32 0.00 -0.03 -0.32 0.01 0.00 0.00 0.00 16 1 0.31 0.18 0.07 0.30 0.17 0.07 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 3031.5268 3060.3691 3080.3221 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7464 6.0608 6.1639 IR Inten -- 53.5781 0.0001 35.7576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 0.06 -0.02 0.01 -0.06 0.03 2 1 0.17 -0.15 0.55 0.09 -0.07 0.29 -0.11 0.08 -0.35 3 1 -0.04 0.38 -0.02 0.06 -0.63 0.01 -0.06 0.58 -0.01 4 6 -0.01 -0.02 -0.04 0.01 -0.06 0.02 0.01 -0.06 0.03 5 1 0.17 -0.15 0.54 -0.09 0.07 -0.29 -0.11 0.08 -0.34 6 1 -0.04 0.38 -0.02 -0.06 0.63 -0.01 -0.06 0.58 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 3135.8046 3136.8985 3155.4109 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2769 6.2812 6.2549 IR Inten -- 0.0026 56.1894 14.6996 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.01 -0.01 0.03 -0.02 0.01 -0.05 -0.01 0.00 -0.01 3 1 0.00 -0.04 0.00 -0.01 0.10 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.01 0.01 -0.03 -0.02 0.01 -0.05 -0.01 0.00 -0.01 6 1 0.00 0.04 0.00 -0.01 0.10 0.00 0.00 0.01 0.00 7 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 8 1 -0.01 -0.67 0.03 0.01 0.67 -0.03 0.00 0.17 -0.01 9 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 10 1 0.01 0.68 -0.03 0.01 0.66 -0.03 0.00 0.16 -0.01 11 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.03 -0.01 12 1 -0.14 -0.09 -0.03 -0.14 -0.08 -0.03 0.34 0.20 0.08 13 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 -0.54 0.03 14 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 -0.01 15 1 0.14 0.08 0.03 -0.14 -0.08 -0.03 0.35 0.21 0.08 16 1 0.00 -0.10 0.00 0.00 0.09 0.00 0.01 -0.56 0.03 40 41 42 A A A Frequencies -- 3155.6686 3233.8013 3233.8299 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2575 6.8730 6.8733 IR Inten -- 0.0030 1.0586 44.4258 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.00 0.17 -0.01 0.00 -0.09 0.00 0.00 -0.06 0.00 9 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 0.00 -0.17 0.01 0.00 0.06 0.00 0.00 -0.09 0.00 11 6 0.04 -0.03 0.01 -0.03 -0.05 -0.01 0.04 0.07 0.01 12 1 -0.34 -0.21 -0.08 0.40 0.22 0.09 -0.54 -0.31 -0.13 13 1 -0.01 0.56 -0.03 -0.02 0.35 -0.02 0.02 -0.48 0.03 14 6 -0.03 0.03 -0.01 0.04 0.07 0.01 0.03 0.05 0.01 15 1 0.33 0.20 0.08 -0.54 -0.31 -0.13 -0.39 -0.22 -0.09 16 1 0.01 -0.54 0.03 0.02 -0.48 0.03 0.02 -0.36 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.879141352.071251373.08075 X 0.99998 -0.00352 0.00545 Y 0.00345 0.99993 0.01142 Z -0.00549 -0.01140 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78116 0.06406 0.06308 Rotational constants (GHZ): 16.27665 1.33480 1.31437 Zero-point vibrational energy 374151.6 (Joules/Mol) 89.42439 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.94 116.60 174.71 317.53 501.92 (Kelvin) 567.61 665.12 900.25 963.31 1134.32 1349.74 1350.26 1352.43 1354.44 1441.89 1487.46 1490.37 1500.07 1536.77 1731.17 1799.38 1854.81 1903.97 1926.03 1931.71 1991.99 2120.42 2123.91 2171.44 2192.21 2490.65 2495.31 4347.86 4361.69 4403.18 4431.89 4511.72 4513.29 4539.93 4540.30 4652.71 4652.75 Zero-point correction= 0.142507 (Hartree/Particle) Thermal correction to Energy= 0.149853 Thermal correction to Enthalpy= 0.150797 Thermal correction to Gibbs Free Energy= 0.110934 Sum of electronic and zero-point Energies= -234.469204 Sum of electronic and thermal Energies= -234.461857 Sum of electronic and thermal Enthalpies= -234.460913 Sum of electronic and thermal Free Energies= -234.500776 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.034 25.460 83.899 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.257 19.498 17.947 Vibration 1 0.599 1.966 4.035 Vibration 2 0.600 1.962 3.866 Vibration 3 0.609 1.931 3.078 Vibration 4 0.647 1.810 1.953 Vibration 5 0.726 1.578 1.171 Vibration 6 0.761 1.482 0.983 Vibration 7 0.820 1.334 0.759 Q Log10(Q) Ln(Q) Total Bot 0.941879D-51 -51.026005 -117.491718 Total V=0 0.333004D+15 14.522450 33.439176 Vib (Bot) 0.198417D-63 -63.702421 -146.680246 Vib (Bot) 1 0.277319D+01 0.442980 1.019999 Vib (Bot) 2 0.254091D+01 0.404990 0.932524 Vib (Bot) 3 0.168238D+01 0.225924 0.520210 Vib (Bot) 4 0.896013D+00 -0.047686 -0.109800 Vib (Bot) 5 0.529274D+00 -0.276319 -0.636248 Vib (Bot) 6 0.453599D+00 -0.343328 -0.790542 Vib (Bot) 7 0.367235D+00 -0.435057 -1.001755 Vib (V=0) 0.701509D+02 1.846033 4.250648 Vib (V=0) 1 0.331791D+01 0.520864 1.199334 Vib (V=0) 2 0.308964D+01 0.489908 1.128055 Vib (V=0) 3 0.225511D+01 0.353167 0.813198 Vib (V=0) 4 0.152608D+01 0.183577 0.422702 Vib (V=0) 5 0.122810D+01 0.089234 0.205469 Vib (V=0) 6 0.117509D+01 0.070073 0.161348 Vib (V=0) 7 0.112037D+01 0.049362 0.113661 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162412D+06 5.210619 11.997894 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000804 -0.000000694 0.000002430 2 1 -0.000002594 -0.000003687 0.000002142 3 1 -0.000002794 -0.000000300 0.000003570 4 6 0.000006012 0.000007460 0.000006207 5 1 0.000001778 0.000002137 -0.000006969 6 1 -0.000000516 -0.000004701 -0.000003402 7 6 -0.000000771 -0.000005243 -0.000001531 8 1 0.000001639 -0.000006142 -0.000003243 9 6 -0.000001902 0.000007237 -0.000000198 10 1 -0.000000770 0.000006108 0.000001115 11 6 -0.000001207 0.000000984 0.000001157 12 1 -0.000001003 0.000003937 0.000001778 13 1 0.000000464 0.000000963 -0.000000860 14 6 0.000000662 -0.000002403 -0.000000421 15 1 0.000000767 -0.000005395 -0.000002612 16 1 -0.000000570 -0.000000261 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007460 RMS 0.000003288 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003866 RMS 0.000001313 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 --- 0.00230 0.00235 0.00282 0.01867 0.01877 Eigenvalues --- 0.03146 0.03169 0.03845 0.03906 0.03984 Eigenvalues --- 0.04388 0.04519 0.04523 0.07902 0.07983 Eigenvalues --- 0.10103 0.10847 0.10910 0.11364 0.11496 Eigenvalues --- 0.12495 0.13286 0.14132 0.15505 0.16975 Eigenvalues --- 0.17206 0.20679 0.26672 0.30592 0.31577 Eigenvalues --- 0.32730 0.32865 0.33624 0.33967 0.34971 Eigenvalues --- 0.34988 0.35861 0.35869 0.36362 0.36370 Eigenvalues --- 0.64225 0.64254 Angle between quadratic step and forces= 60.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 R2 2.07483 0.00000 0.00000 0.00000 0.00000 2.07484 R3 2.92548 0.00000 0.00000 0.00001 0.00001 2.92549 R4 2.84261 0.00000 0.00000 0.00000 0.00000 2.84261 R5 2.07815 0.00000 0.00000 -0.00001 -0.00001 2.07813 R6 2.07484 0.00000 0.00000 -0.00001 -0.00001 2.07484 R7 2.84260 0.00000 0.00000 0.00001 0.00001 2.84261 R8 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R9 2.51997 0.00000 0.00000 0.00000 0.00000 2.51997 R10 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R11 2.51997 0.00000 0.00000 0.00000 0.00000 2.51997 R12 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R13 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R14 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R15 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 A1 1.86159 0.00000 0.00000 -0.00001 -0.00001 1.86158 A2 1.88829 0.00000 0.00000 -0.00002 -0.00002 1.88827 A3 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A4 1.91306 0.00000 0.00000 0.00000 0.00000 1.91306 A5 1.91520 0.00000 0.00000 0.00002 0.00002 1.91521 A6 1.96643 0.00000 0.00000 0.00001 0.00001 1.96644 A7 1.88824 0.00000 0.00000 0.00002 0.00002 1.88827 A8 1.91307 0.00000 0.00000 -0.00001 -0.00001 1.91306 A9 1.96649 0.00000 0.00000 -0.00004 -0.00004 1.96644 A10 1.86156 0.00000 0.00000 0.00002 0.00002 1.86158 A11 1.91613 0.00000 0.00000 0.00004 0.00004 1.91617 A12 1.91524 0.00000 0.00000 -0.00003 -0.00003 1.91521 A13 2.01974 0.00000 0.00000 0.00000 0.00000 2.01975 A14 2.18663 0.00000 0.00000 0.00000 0.00000 2.18663 A15 2.07673 0.00000 0.00000 -0.00001 -0.00001 2.07672 A16 2.01975 0.00000 0.00000 0.00000 0.00000 2.01975 A17 2.18662 0.00000 0.00000 0.00002 0.00002 2.18663 A18 2.07674 0.00000 0.00000 -0.00001 -0.00001 2.07672 A19 2.12713 0.00000 0.00000 0.00000 0.00000 2.12713 A20 2.12318 0.00000 0.00000 0.00000 0.00000 2.12318 A21 2.03287 0.00000 0.00000 0.00000 0.00000 2.03287 A22 2.12713 0.00000 0.00000 0.00000 0.00000 2.12713 A23 2.12318 0.00000 0.00000 0.00000 0.00000 2.12318 A24 2.03287 0.00000 0.00000 0.00000 0.00000 2.03287 D1 3.14154 0.00000 0.00000 0.00006 0.00006 3.14159 D2 -1.11814 0.00000 0.00000 0.00009 0.00009 -1.11805 D3 1.01991 0.00000 0.00000 0.00001 0.00001 1.01992 D4 1.11798 0.00000 0.00000 0.00008 0.00008 1.11805 D5 3.14149 0.00000 0.00000 0.00011 0.00011 -3.14159 D6 -1.00365 0.00000 0.00000 0.00003 0.00003 -1.00362 D7 -1.01997 0.00000 0.00000 0.00005 0.00005 -1.01992 D8 1.00354 0.00000 0.00000 0.00008 0.00008 1.00362 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 1.04764 0.00000 0.00000 -0.00006 -0.00006 1.04758 D11 -2.10771 0.00000 0.00000 -0.00006 -0.00006 -2.10777 D12 3.08831 0.00000 0.00000 -0.00006 -0.00006 3.08825 D13 -0.06704 0.00000 0.00000 -0.00006 -0.00006 -0.06711 D14 -1.05813 0.00000 0.00000 -0.00004 -0.00004 -1.05817 D15 2.06970 0.00000 0.00000 -0.00004 -0.00004 2.06966 D16 1.05813 0.00000 0.00000 0.00004 0.00004 1.05817 D17 -2.06979 0.00000 0.00000 0.00014 0.00014 -2.06966 D18 -1.04759 0.00000 0.00000 0.00001 0.00001 -1.04758 D19 2.10767 0.00000 0.00000 0.00011 0.00011 2.10777 D20 -3.08822 0.00000 0.00000 -0.00003 -0.00003 -3.08825 D21 0.06703 0.00000 0.00000 0.00007 0.00007 0.06711 D22 -3.13416 0.00000 0.00000 0.00000 0.00000 -3.13417 D23 0.01259 0.00000 0.00000 0.00000 0.00000 0.01260 D24 -0.00675 0.00000 0.00000 -0.00001 -0.00001 -0.00675 D25 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D26 3.13426 0.00000 0.00000 -0.00009 -0.00009 3.13417 D27 -0.01251 0.00000 0.00000 -0.00009 -0.00009 -0.01260 D28 0.00674 0.00000 0.00000 0.00001 0.00001 0.00675 D29 -3.14003 0.00000 0.00000 0.00001 0.00001 -3.14001 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000280 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-9.218455D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0997 -DE/DX = 0.0 ! ! R2 R(1,3) 1.098 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5481 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5042 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0997 -DE/DX = 0.0 ! ! R6 R(4,6) 1.098 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3335 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3335 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0869 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0869 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6612 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.1909 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7886 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6101 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.7327 -DE/DX = 0.0 ! ! A6 A(4,1,7) 112.6682 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.1884 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6108 -DE/DX = 0.0 ! ! A9 A(1,4,9) 112.6714 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6595 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.7859 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.7352 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.7229 -DE/DX = 0.0 ! ! A14 A(1,7,14) 125.2846 -DE/DX = 0.0 ! ! A15 A(8,7,14) 118.988 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.7233 -DE/DX = 0.0 ! ! A17 A(4,9,11) 125.2839 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.9883 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8754 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.649 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.4749 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8754 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.6491 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4749 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9968 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -64.0646 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 58.4366 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 64.0553 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -180.0061 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) -57.5049 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -58.44 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 57.4986 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) -180.0002 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 60.0256 -DE/DX = 0.0 ! ! D11 D(2,1,7,14) -120.7629 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 176.9472 -DE/DX = 0.0 ! ! D13 D(3,1,7,14) -3.8413 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -60.6264 -DE/DX = 0.0 ! ! D15 D(4,1,7,14) 118.5851 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 60.6266 -DE/DX = 0.0 ! ! D17 D(1,4,9,11) -118.5905 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -60.0226 -DE/DX = 0.0 ! ! D19 D(5,4,9,11) 120.7604 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -176.9421 -DE/DX = 0.0 ! ! D21 D(6,4,9,11) 3.8408 -DE/DX = 0.0 ! ! D22 D(1,7,14,15) -179.5744 -DE/DX = 0.0 ! ! D23 D(1,7,14,16) 0.7216 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -0.3865 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 179.9095 -DE/DX = 0.0 ! ! D26 D(4,9,11,12) 179.5799 -DE/DX = 0.0 ! ! D27 D(4,9,11,13) -0.7167 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 0.3863 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -179.9104 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-100|Freq|RB3LYP|6-31G(d)|C6H10|SDS111|13-Ma r-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,0.5660704586,-0.529375156,-0.1372 248569|H,0.2668949267,-1.1573642629,-0.9889658817|H,0.6572997807,-1.19 71540481,0.7295231448|C,-0.5574543944,0.5043113667,0.1192641994|H,-0.2 58261669,1.1322442075,0.9710533959|H,-0.6486202852,1.1721683761,-0.747 4355058|C,1.8941737592,0.1167354223,-0.4225820208|H,1.9272356738,0.763 9711813,-1.3013165549|C,-1.8855889493,-0.1417205578,0.4046252333|H,-1. 9186973619,-0.7889469315,1.2833673295|C,-2.9881884246,0.0067878398,-0. 330539508|H,-3.9192223948,-0.4929343115,-0.0761835075|H,-3.0034388274, 0.6400361121,-1.2157692895|C,2.9967636719,-0.0316270177,0.3126263207|H 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 15:45:05 2014.