Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3908. 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 26-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk Default route: MaxDisk=10GB ------------------------- # opt freq b3lyp/6-31g(d) ------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.94045 -1.69512 -0.00039 H -6.40728 -2.62282 -0.00039 H -8.01045 -1.69512 -0.00039 C -6.26517 -0.52014 -0.00039 H -6.79834 0.40756 -0.00039 C -4.72517 -0.52014 -0.00039 H -4.19201 -1.44785 -0.00039 C -4.04293 0.6508 -0.00039 H -4.57057 1.58166 -0.00039 C -2.50296 0.64165 -0.00039 H -1.97532 -0.2892 -0.00039 C -1.81377 1.80852 -0.00039 H -2.33587 2.7425 -0.00039 H -0.74384 1.79581 -0.00039 H -3.50515 1.57481 0.04333 H -5.2444 -1.4547 -0.04416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(6,16) 1.07 estimate D2E/DX2 ! ! R9 R(8,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.54 estimate D2E/DX2 ! ! R11 R(8,15) 1.07 estimate D2E/DX2 ! ! R12 R(10,11) 1.07 estimate D2E/DX2 ! ! R13 R(10,12) 1.3552 estimate D2E/DX2 ! ! R14 R(12,13) 1.07 estimate D2E/DX2 ! ! R15 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(4,6,16) 60.9708 estimate D2E/DX2 ! ! A10 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A11 A(7,6,16) 58.9713 estimate D2E/DX2 ! ! A12 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A13 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A14 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! A15 A(9,8,15) 59.7737 estimate D2E/DX2 ! ! A16 A(10,8,15) 60.1682 estimate D2E/DX2 ! ! A17 A(8,10,11) 119.8865 estimate D2E/DX2 ! ! A18 A(8,10,12) 120.2269 estimate D2E/DX2 ! ! A19 A(11,10,12) 119.8865 estimate D2E/DX2 ! ! A20 A(10,12,13) 120.2269 estimate D2E/DX2 ! ! A21 A(10,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A23 L(8,6,16,4,-1) 181.1977 estimate D2E/DX2 ! ! A24 L(6,8,15,9,-1) 180.0006 estimate D2E/DX2 ! ! A25 L(8,6,16,4,-2) 177.3181 estimate D2E/DX2 ! ! A26 L(6,8,15,9,-2) 177.2896 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(1,4,6,16) 2.6819 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 0.0 estimate D2E/DX2 ! ! D10 D(5,4,6,16) -177.3181 estimate D2E/DX2 ! ! D11 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D13 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,8,10) 0.0 estimate D2E/DX2 ! ! D15 D(6,8,10,11) 0.0 estimate D2E/DX2 ! ! D16 D(6,8,10,12) 180.0 estimate D2E/DX2 ! ! D17 D(9,8,10,11) 180.0 estimate D2E/DX2 ! ! D18 D(9,8,10,12) 0.0 estimate D2E/DX2 ! ! D19 D(15,8,10,11) 177.3004 estimate D2E/DX2 ! ! D20 D(15,8,10,12) -2.6996 estimate D2E/DX2 ! ! D21 D(8,10,12,13) 0.0 estimate D2E/DX2 ! ! D22 D(8,10,12,14) 180.0 estimate D2E/DX2 ! ! D23 D(11,10,12,13) 180.0 estimate D2E/DX2 ! ! D24 D(11,10,12,14) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 75 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.940448 -1.695120 -0.000386 2 1 0 -6.407285 -2.622825 -0.000386 3 1 0 -8.010448 -1.695120 -0.000386 4 6 0 -6.265174 -0.520142 -0.000386 5 1 0 -6.798338 0.407562 -0.000386 6 6 0 -4.725174 -0.520142 -0.000386 7 1 0 -4.192010 -1.447847 -0.000386 8 6 0 -4.042931 0.650802 -0.000386 9 1 0 -4.570573 1.581658 -0.000386 10 6 0 -2.502958 0.641652 -0.000386 11 1 0 -1.975315 -0.289204 -0.000386 12 6 0 -1.813769 1.808523 -0.000386 13 1 0 -2.335872 2.742497 -0.000386 14 1 0 -0.743845 1.795808 -0.000386 15 1 0 -3.505154 1.574807 0.043332 16 1 0 -5.244398 -1.454696 -0.044162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 2.759539 2.507591 3.826436 2.271265 3.199295 8 C 3.728131 4.038168 4.609181 2.511867 2.766123 9 H 4.043956 4.588157 4.750791 2.699859 2.518221 10 C 5.015160 5.089261 5.982721 3.937517 4.301754 11 H 5.160343 5.008806 6.196727 4.296070 4.873092 12 C 6.209537 6.382572 7.118591 5.023712 5.177703 13 H 6.394886 6.735212 7.203698 5.107273 5.036420 14 H 7.112276 7.183235 8.061644 5.987379 6.211611 15 H 4.742950 5.103370 5.567047 3.465319 3.494199 16 H 1.713566 1.648862 2.776825 1.384663 2.425830 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 3.053066 1.070000 0.000000 10 C 2.507591 2.686802 1.540000 2.271265 0.000000 11 H 2.759539 2.501238 2.271265 3.199295 1.070000 12 C 3.728131 4.032366 2.511867 2.766123 1.355200 13 H 4.043956 4.583038 2.699859 2.518221 2.107479 14 H 4.605932 4.734041 3.492135 3.832716 2.103938 15 H 2.424701 3.100020 1.070000 1.066337 1.370068 16 H 1.070000 1.053320 2.424575 3.110531 3.451389 11 12 13 14 15 11 H 0.000000 12 C 2.103938 0.000000 13 H 3.053066 1.070000 0.000000 14 H 2.421527 1.070000 1.852234 0.000000 15 H 2.411816 1.708016 1.653068 2.770484 0.000000 16 H 3.470906 4.734947 5.106650 5.551817 3.494354 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 -3.099442 -0.163305 0.002499 2 1 0 -3.128309 -1.232907 0.006921 3 1 0 -4.012425 0.394690 0.000738 4 6 0 -1.910518 0.487091 -0.000880 5 1 0 -1.881651 1.556693 -0.005303 6 6 0 -0.596505 -0.316005 0.001654 7 1 0 -0.625372 -1.385606 0.006077 8 6 0 0.596262 0.327317 -0.001698 9 1 0 0.631484 1.396728 -0.006124 10 6 0 1.905481 -0.483572 0.000871 11 1 0 1.870260 -1.552983 0.005297 12 6 0 3.102049 0.152652 -0.002454 13 1 0 3.143624 1.221834 -0.006882 14 1 0 4.008338 -0.416153 -0.000644 15 1 0 1.537011 0.835456 0.039374 16 1 0 -1.526924 -0.842820 -0.039405 --------------------------------------------------------------------- Rotational constants (GHZ): 22.6843428 1.2907278 1.2212609 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 214.8522376209 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= 1.00D-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) = -234.097588434 A.U. after 17 cycles NFock= 17 Conv=0.28D-08 -V/T= 2.0064 ********************************************************************** 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 -- -10.21958 -10.21881 -10.19519 -10.19446 -10.14384 Alpha occ. eigenvalues -- -10.14372 -0.89479 -0.86046 -0.72391 -0.69485 Alpha occ. eigenvalues -- -0.60658 -0.59678 -0.55297 -0.48781 -0.44886 Alpha occ. eigenvalues -- -0.42288 -0.39873 -0.38071 -0.36457 -0.34294 Alpha occ. eigenvalues -- -0.28708 -0.21396 -0.08689 Alpha virt. eigenvalues -- -0.00759 0.03560 0.04662 0.06170 0.06340 Alpha virt. eigenvalues -- 0.09968 0.13106 0.16258 0.17431 0.20263 Alpha virt. eigenvalues -- 0.21143 0.21326 0.27309 0.31397 0.34735 Alpha virt. eigenvalues -- 0.36524 0.44665 0.50302 0.52718 0.52780 Alpha virt. eigenvalues -- 0.55873 0.57158 0.59821 0.59875 0.61580 Alpha virt. eigenvalues -- 0.67493 0.68049 0.68624 0.69797 0.75553 Alpha virt. eigenvalues -- 0.79188 0.79254 0.82933 0.87032 0.87417 Alpha virt. eigenvalues -- 0.87665 0.87761 0.89060 0.95435 0.96562 Alpha virt. eigenvalues -- 0.97750 0.99069 1.01719 1.07546 1.08793 Alpha virt. eigenvalues -- 1.15764 1.16240 1.28741 1.30438 1.35175 Alpha virt. eigenvalues -- 1.36844 1.43418 1.43812 1.49054 1.53943 Alpha virt. eigenvalues -- 1.56207 1.70378 1.72471 1.74484 1.80542 Alpha virt. eigenvalues -- 1.97696 1.97889 1.99629 2.03581 2.05109 Alpha virt. eigenvalues -- 2.15908 2.16443 2.19225 2.29975 2.31140 Alpha virt. eigenvalues -- 2.32703 2.37330 2.38763 2.41995 2.49586 Alpha virt. eigenvalues -- 2.63768 2.73599 2.78020 2.82352 2.92508 Alpha virt. eigenvalues -- 3.05118 4.08037 4.10869 4.16748 4.25067 Alpha virt. eigenvalues -- 4.33726 4.53970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.232324 0.353316 0.380386 0.572163 -0.030506 -0.140053 2 H 0.353316 0.579630 -0.033060 -0.055425 0.005406 -0.034478 3 H 0.380386 -0.033060 0.551327 -0.019624 -0.007661 0.008224 4 C 0.572163 -0.055425 -0.019624 5.009758 0.377852 0.358270 5 H -0.030506 0.005406 -0.007661 0.377852 0.516518 -0.028191 6 C -0.140053 -0.034478 0.008224 0.358270 -0.028191 5.578677 7 H -0.000048 0.002533 -0.000185 -0.086798 0.002897 0.266095 8 C 0.002018 -0.000700 0.000172 -0.019910 -0.006214 0.339646 9 H 0.000508 0.000004 -0.000018 -0.008330 0.001918 -0.012626 10 C -0.000098 0.000010 0.000001 0.003478 0.000141 -0.020075 11 H -0.000011 0.000000 0.000000 0.000152 0.000006 -0.006108 12 C 0.000003 0.000000 0.000000 -0.000101 -0.000011 0.001873 13 H 0.000000 0.000000 0.000000 0.000010 0.000000 -0.000670 14 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000177 15 H -0.000099 -0.000009 0.000002 -0.001021 0.000153 -0.046313 16 H 0.052383 0.052347 -0.008035 0.031660 0.000510 0.097262 7 8 9 10 11 12 1 C -0.000048 0.002018 0.000508 -0.000098 -0.000011 0.000003 2 H 0.002533 -0.000700 0.000004 0.000010 0.000000 0.000000 3 H -0.000185 0.000172 -0.000018 0.000001 0.000000 0.000000 4 C -0.086798 -0.019910 -0.008330 0.003478 0.000152 -0.000101 5 H 0.002897 -0.006214 0.001918 0.000141 0.000006 -0.000011 6 C 0.266095 0.339646 -0.012626 -0.020075 -0.006108 0.001873 7 H 0.544421 -0.013385 0.004420 -0.008315 0.001908 0.000533 8 C -0.013385 5.578723 0.270642 0.352906 -0.027945 -0.140301 9 H 0.004420 0.270642 0.542963 -0.086784 0.002867 0.000354 10 C -0.008315 0.352906 -0.086784 5.017863 0.377800 0.569088 11 H 0.001908 -0.027945 0.002867 0.377800 0.515503 -0.030182 12 C 0.000533 -0.140301 0.000354 0.569088 -0.030182 5.232661 13 H 0.000005 -0.033467 0.002649 -0.056374 0.005400 0.354504 14 H -0.000019 0.008194 -0.000190 -0.019294 -0.007736 0.380043 15 H 0.001307 0.097530 0.057606 0.036104 0.000081 0.053509 16 H 0.060467 -0.046812 0.001358 -0.001104 0.000178 -0.000101 13 14 15 16 1 C 0.000000 0.000000 -0.000099 0.052383 2 H 0.000000 0.000000 -0.000009 0.052347 3 H 0.000000 0.000000 0.000002 -0.008035 4 C 0.000010 0.000001 -0.001021 0.031660 5 H 0.000000 0.000000 0.000153 0.000510 6 C -0.000670 0.000177 -0.046313 0.097262 7 H 0.000005 -0.000019 0.001307 0.060467 8 C -0.033467 0.008194 0.097530 -0.046812 9 H 0.002649 -0.000190 0.057606 0.001358 10 C -0.056374 -0.019294 0.036104 -0.001104 11 H 0.005400 -0.007736 0.000081 0.000178 12 C 0.354504 0.380043 0.053509 -0.000101 13 H 0.578829 -0.033014 0.051364 -0.000009 14 H -0.033014 0.551442 -0.008152 0.000003 15 H 0.051364 -0.008152 0.460059 0.000307 16 H -0.000009 0.000003 0.000307 0.463015 Mulliken charges: 1 1 C -0.422285 2 H 0.130425 3 H 0.128469 4 C -0.162134 5 H 0.167183 6 C -0.361710 7 H 0.224163 8 C -0.361097 9 H 0.222657 10 C -0.165346 11 H 0.168089 12 C -0.421872 13 H 0.130772 14 H 0.128546 15 H 0.297570 16 H 0.296570 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.163391 4 C 0.005049 6 C 0.159023 8 C 0.159130 10 C 0.002743 12 C -0.162554 Electronic spatial extent (au): = 967.6336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0082 Y= -0.0285 Z= -0.0005 Tot= 0.0297 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.5307 YY= -29.4832 ZZ= -46.2309 XY= 0.9243 XZ= 0.1833 YZ= 0.1112 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7824 YY= 11.2650 ZZ= -5.4826 XY= 0.9243 XZ= 0.1833 YZ= 0.1112 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0333 YYY= -0.0407 ZZZ= -0.0001 XYY= 0.0331 XXY= 0.0989 XXZ= 0.0061 XZZ= -0.0076 YZZ= -0.0064 YYZ= -0.0007 XYZ= 0.0040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1260.8762 YYYY= -94.3625 ZZZZ= -50.5142 XXXY= -24.7914 XXXZ= -0.4410 YYYX= -1.3099 YYYZ= 0.2428 ZZZX= 0.1639 ZZZY= 0.0988 XXYY= -190.1155 XXZZ= -245.5706 YYZZ= -28.6089 XXYZ= -0.0829 YYXZ= 0.1285 ZZXY= -0.8460 N-N= 2.148522376209D+02 E-N=-9.704283546171D+02 KE= 2.326057996308D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031939855 0.001831070 0.000137664 2 1 -0.000208802 -0.019129044 0.000224500 3 1 -0.007989912 -0.006388768 -0.000188662 4 6 0.047181553 -0.030361350 0.007766637 5 1 0.007298569 0.014526945 -0.001555257 6 6 -0.094962087 0.021824501 0.013444051 7 1 0.033321865 -0.022915226 0.007932868 8 6 0.091707095 -0.020628684 -0.013479676 9 1 -0.032588634 0.021982778 -0.007674104 10 6 -0.044981588 0.030325181 -0.007703247 11 1 -0.007877133 -0.014682110 0.001599000 12 6 0.031713663 -0.000974691 -0.000199890 13 1 0.000509508 0.019027306 -0.000268712 14 1 0.008011100 0.006132551 0.000222423 15 1 0.026491960 0.025561168 0.017338278 16 1 -0.025687302 -0.026131627 -0.017595873 ------------------------------------------------------------------- Cartesian Forces: Max 0.094962087 RMS 0.027012942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094407597 RMS 0.021682533 Search for a local minimum. Step number 1 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00353 0.00353 0.01215 Eigenvalues --- 0.01219 0.01391 0.01395 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.09007 0.09008 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.19738 0.19741 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53930 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-8.11699779D-02 EMin= 2.36824103D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.619 Iteration 1 RMS(Cart)= 0.09547832 RMS(Int)= 0.00229067 Iteration 2 RMS(Cart)= 0.00313381 RMS(Int)= 0.00053902 Iteration 3 RMS(Cart)= 0.00000434 RMS(Int)= 0.00053901 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01648 0.00000 0.02250 0.02250 2.04451 R2 2.02201 0.00799 0.00000 0.01091 0.01091 2.03292 R3 2.56096 0.04053 0.00000 0.04045 0.04045 2.60141 R4 2.02201 0.00896 0.00000 0.01223 0.01223 2.03424 R5 2.91018 -0.01434 0.00000 -0.02423 -0.02423 2.88595 R6 2.02201 0.03647 0.00000 0.04980 0.04980 2.07181 R7 2.56096 0.09441 0.00000 0.09421 0.09421 2.65517 R8 2.02201 0.03601 0.00000 0.04917 0.04917 2.07118 R9 2.02201 0.03519 0.00000 0.04806 0.04806 2.07006 R10 2.91018 -0.01286 0.00000 -0.02173 -0.02173 2.88845 R11 2.02201 0.03610 0.00000 0.04929 0.04929 2.07130 R12 2.02201 0.00889 0.00000 0.01214 0.01214 2.03415 R13 2.56096 0.04128 0.00000 0.04120 0.04120 2.60216 R14 2.02201 0.01636 0.00000 0.02234 0.02234 2.04434 R15 2.02201 0.00794 0.00000 0.01084 0.01084 2.03285 A1 2.09241 -0.01085 0.00000 -0.02786 -0.02786 2.06455 A2 2.09836 0.00879 0.00000 0.02257 0.02257 2.12092 A3 2.09241 0.00206 0.00000 0.00529 0.00529 2.09771 A4 2.09836 -0.01274 0.00000 -0.01917 -0.01917 2.07919 A5 2.09241 0.05290 0.00000 0.10877 0.10877 2.20118 A6 2.09241 -0.04017 0.00000 -0.08960 -0.08960 2.00281 A7 2.09241 0.00340 0.00000 0.01120 0.01012 2.10253 A8 2.09836 0.01468 0.00000 0.03370 0.03366 2.13201 A9 1.06414 -0.00991 0.00000 -0.01932 -0.01828 1.04586 A10 2.09241 -0.01807 0.00000 -0.04490 -0.04396 2.04846 A11 1.02924 0.01387 0.00000 0.03464 0.03668 1.06592 A12 2.09836 -0.01841 0.00000 -0.04573 -0.04576 2.05260 A13 2.09241 0.01522 0.00000 0.03492 0.03581 2.12823 A14 2.09241 0.00319 0.00000 0.01081 0.00978 2.10220 A15 1.04325 0.01409 0.00000 0.03514 0.03607 1.07932 A16 1.05013 -0.01035 0.00000 -0.02035 -0.01834 1.03180 A17 2.09241 -0.04044 0.00000 -0.09043 -0.09043 2.00198 A18 2.09836 0.05238 0.00000 0.10770 0.10769 2.20605 A19 2.09241 -0.01194 0.00000 -0.01726 -0.01727 2.07515 A20 2.09836 0.00892 0.00000 0.02290 0.02290 2.12126 A21 2.09241 0.00183 0.00000 0.00471 0.00471 2.09712 A22 2.09241 -0.01075 0.00000 -0.02761 -0.02761 2.06480 A23 3.16250 0.00477 0.00000 0.01439 0.01537 3.17787 A24 3.14160 -0.00433 0.00000 -0.01059 -0.00969 3.13191 A25 3.09478 -0.01074 0.00000 -0.07930 -0.07913 3.01566 A26 3.09429 -0.01017 0.00000 -0.07659 -0.07532 3.01896 D1 3.14159 -0.00007 0.00000 -0.00066 -0.00070 3.14089 D2 0.00000 0.00046 0.00000 0.00289 0.00293 0.00293 D3 0.00000 -0.00010 0.00000 -0.00083 -0.00087 -0.00087 D4 3.14159 0.00043 0.00000 0.00273 0.00276 -3.13883 D5 0.00000 -0.00539 0.00000 -0.03794 -0.03800 -0.03800 D6 3.14159 -0.00220 0.00000 -0.01687 -0.01672 3.12488 D7 0.04681 0.00853 0.00000 0.06243 0.06241 0.10922 D8 3.14159 -0.00485 0.00000 -0.03440 -0.03451 3.10708 D9 0.00000 -0.00167 0.00000 -0.01333 -0.01323 -0.01323 D10 -3.09478 0.00907 0.00000 0.06597 0.06590 -3.02888 D11 0.00000 -0.00314 0.00000 -0.02087 -0.02033 -0.02033 D12 3.14159 -0.00013 0.00000 -0.00072 -0.00084 3.14075 D13 3.14159 0.00004 0.00000 0.00020 0.00033 -3.14126 D14 0.00000 0.00306 0.00000 0.02035 0.01981 0.01981 D15 0.00000 0.00169 0.00000 0.01278 0.01308 0.01308 D16 3.14159 0.00222 0.00000 0.01629 0.01654 -3.12506 D17 3.14159 0.00470 0.00000 0.03286 0.03311 -3.10849 D18 0.00000 0.00523 0.00000 0.03637 0.03656 0.03656 D19 3.09448 -0.00910 0.00000 -0.06501 -0.06548 3.02899 D20 -0.04712 -0.00857 0.00000 -0.06150 -0.06202 -0.10914 D21 0.00000 -0.00050 0.00000 -0.00309 -0.00313 -0.00313 D22 3.14159 -0.00046 0.00000 -0.00287 -0.00291 3.13868 D23 3.14159 0.00003 0.00000 0.00042 0.00046 -3.14113 D24 0.00000 0.00007 0.00000 0.00064 0.00068 0.00068 Item Value Threshold Converged? Maximum Force 0.094408 0.000450 NO RMS Force 0.021683 0.000300 NO Maximum Displacement 0.314931 0.001800 NO RMS Displacement 0.094835 0.001200 NO Predicted change in Energy=-3.926907D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.025377 -1.750405 0.003324 2 1 0 -6.573939 -2.733626 0.001774 3 1 0 -8.098994 -1.682321 0.001638 4 6 0 -6.259215 -0.606716 0.007537 5 1 0 -6.748812 0.351976 0.008297 6 6 0 -4.733270 -0.545414 0.006924 7 1 0 -4.139909 -1.466772 0.038745 8 6 0 -4.033831 0.673083 -0.008404 9 1 0 -4.622880 1.596122 -0.039867 10 6 0 -2.506342 0.728673 -0.007853 11 1 0 -2.021186 -0.232218 -0.007686 12 6 0 -1.730105 1.866026 -0.003730 13 1 0 -2.172663 2.853182 -0.003298 14 1 0 -0.657203 1.788041 -0.001039 15 1 0 -3.505641 1.627650 0.097491 16 1 0 -5.244324 -1.509068 -0.100087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081907 0.000000 3 H 1.075774 1.852305 0.000000 4 C 1.376606 2.150077 2.131136 0.000000 5 H 2.120499 3.090560 2.441597 1.076474 0.000000 6 C 2.589551 2.859434 3.552560 1.527177 2.206292 7 H 2.899591 2.744228 3.965121 2.287385 3.180432 8 C 3.850036 4.249461 4.698252 2.567192 2.733955 9 H 4.119842 4.749219 4.778418 2.744510 2.463698 10 C 5.154380 5.341625 6.090216 3.983411 4.259193 11 H 5.229431 5.194679 6.248410 4.254571 4.763611 12 C 6.412373 6.679787 7.290647 5.160177 5.242129 13 H 6.688938 7.112221 7.462721 5.354524 5.215104 14 H 7.285209 7.446694 8.211192 6.092412 6.258601 15 H 4.879412 5.333324 5.662507 3.547204 3.486182 16 H 1.800302 1.810468 2.861730 1.362287 2.395561 6 7 8 9 10 6 C 0.000000 7 H 1.096353 0.000000 8 C 1.405056 2.143002 0.000000 9 H 2.144889 3.101735 1.095430 0.000000 10 C 2.565682 2.736913 1.528501 2.287624 0.000000 11 H 2.730147 2.452604 2.206879 3.180043 1.076423 12 C 3.851513 4.112968 2.594280 2.905563 1.377001 13 H 4.255263 4.746981 2.866497 2.754106 2.150558 14 H 4.696743 4.767036 3.555954 3.970508 2.131108 15 H 2.497495 3.159303 1.096083 1.126092 1.348279 16 H 1.096019 1.113910 2.497095 3.167337 3.537307 11 12 13 14 15 11 H 0.000000 12 C 2.118342 0.000000 13 H 3.089119 1.081820 0.000000 14 H 2.437610 1.075736 1.852336 0.000000 15 H 2.381969 1.794323 1.813537 2.854651 0.000000 16 H 3.468069 4.873426 5.336075 5.649993 3.591804 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 -3.202639 -0.129110 0.002098 2 1 0 -3.342567 -1.201925 0.005611 3 1 0 -4.076018 0.498960 -0.003215 4 6 0 -1.945923 0.432766 0.004481 5 1 0 -1.851354 1.505069 0.000148 6 6 0 -0.620593 -0.326018 0.008437 7 1 0 -0.607443 -1.421665 0.045537 8 6 0 0.619354 0.334590 -0.009209 9 1 0 0.610750 1.429370 -0.045944 10 6 0 1.942957 -0.429849 -0.004063 11 1 0 1.843456 -1.501651 0.001191 12 6 0 3.204842 0.121307 -0.001716 13 1 0 3.354384 1.192732 -0.006334 14 1 0 4.072354 -0.514766 0.004637 15 1 0 1.573914 0.863166 0.094807 16 1 0 -1.565463 -0.871403 -0.096607 --------------------------------------------------------------------- Rotational constants (GHZ): 24.0186561 1.2177921 1.1591603 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 211.0453436763 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= 1.55D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000092 0.000007 0.002467 Ang= 0.28 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) = -234.139652106 A.U. after 17 cycles NFock= 17 Conv=0.32D-08 -V/T= 2.0086 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 -0.006640821 0.009911252 0.000203727 2 1 -0.001759612 -0.007799448 0.000140867 3 1 -0.003635951 -0.001845910 -0.000017465 4 6 0.021044902 -0.026713603 0.019559238 5 1 0.005110453 0.008453970 -0.004048538 6 6 -0.054453166 0.011464194 0.029813819 7 1 0.021158236 -0.006393308 0.019719399 8 6 0.052480811 -0.011312500 -0.029761654 9 1 -0.020851663 0.005988950 -0.018632217 10 6 -0.019686621 0.026736158 -0.019039690 11 1 -0.005654678 -0.008479015 0.004111245 12 6 0.006402755 -0.009227605 -0.000362909 13 1 0.001869411 0.007719695 -0.000317854 14 1 0.003633360 0.001717488 0.000188017 15 1 0.015158863 0.013206320 0.039770445 16 1 -0.014176280 -0.013426638 -0.041326431 ------------------------------------------------------------------- Cartesian Forces: Max 0.054453166 RMS 0.018924707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039709631 RMS 0.013051749 Search for a local minimum. Step number 2 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.21D-02 DEPred=-3.93D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 5.0454D-01 1.0075D+00 Trust test= 1.07D+00 RLast= 3.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.17737651 RMS(Int)= 0.00912182 Iteration 2 RMS(Cart)= 0.01497234 RMS(Int)= 0.00293882 Iteration 3 RMS(Cart)= 0.00016887 RMS(Int)= 0.00293776 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00293776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04451 0.00635 0.04500 0.00000 0.04500 2.08951 R2 2.03292 0.00351 0.02182 0.00000 0.02182 2.05474 R3 2.60141 0.00647 0.08090 0.00000 0.08090 2.68231 R4 2.03424 0.00520 0.02447 0.00000 0.02447 2.05871 R5 2.88595 -0.01337 -0.04846 0.00000 -0.04846 2.83748 R6 2.07181 0.01740 0.09960 0.00000 0.09960 2.17141 R7 2.65517 0.03971 0.18843 0.00000 0.18843 2.84360 R8 2.07118 0.02245 0.09834 0.00000 0.09834 2.16951 R9 2.07006 0.01679 0.09611 0.00000 0.09611 2.16618 R10 2.88845 -0.01276 -0.04346 0.00000 -0.04346 2.84499 R11 2.07130 0.02265 0.09858 0.00000 0.09858 2.16987 R12 2.03415 0.00502 0.02428 0.00000 0.02428 2.05842 R13 2.60216 0.00688 0.08240 0.00000 0.08240 2.68455 R14 2.04434 0.00628 0.04467 0.00000 0.04467 2.08902 R15 2.03285 0.00350 0.02168 0.00000 0.02168 2.05453 A1 2.06455 -0.00471 -0.05572 0.00000 -0.05572 2.00883 A2 2.12092 0.00521 0.04513 0.00000 0.04513 2.16606 A3 2.09771 -0.00050 0.01059 0.00000 0.01059 2.10830 A4 2.07919 -0.00502 -0.03834 0.00000 -0.03835 2.04084 A5 2.20118 0.02712 0.21754 0.00000 0.21753 2.41872 A6 2.00281 -0.02210 -0.17921 0.00000 -0.17922 1.82359 A7 2.10253 0.00621 0.02024 0.00000 0.01453 2.11707 A8 2.13201 0.00521 0.06731 0.00000 0.06707 2.19908 A9 1.04586 -0.00104 -0.03657 0.00000 -0.03120 1.01465 A10 2.04846 -0.01157 -0.08792 0.00000 -0.08296 1.96549 A11 1.06592 0.01149 0.07335 0.00000 0.08442 1.15034 A12 2.05260 -0.01283 -0.09152 0.00000 -0.09167 1.96093 A13 2.12823 0.00676 0.07162 0.00000 0.07660 2.20483 A14 2.10220 0.00596 0.01956 0.00000 0.01393 2.11612 A15 1.07932 0.01218 0.07214 0.00000 0.07707 1.15639 A16 1.03180 -0.00224 -0.03668 0.00000 -0.02498 1.00681 A17 2.00198 -0.02244 -0.18087 0.00000 -0.18087 1.82111 A18 2.20605 0.02684 0.21539 0.00000 0.21538 2.42143 A19 2.07515 -0.00440 -0.03453 0.00000 -0.03454 2.04061 A20 2.12126 0.00529 0.04581 0.00000 0.04581 2.16706 A21 2.09712 -0.00064 0.00941 0.00000 0.00941 2.10654 A22 2.06480 -0.00465 -0.05522 0.00000 -0.05522 2.00959 A23 3.17787 0.00418 0.03074 0.00000 0.03587 3.21373 A24 3.13191 -0.00065 -0.01938 0.00000 -0.01460 3.11732 A25 3.01566 -0.02624 -0.15826 0.00000 -0.15687 2.85879 A26 3.01896 -0.02451 -0.15065 0.00000 -0.14350 2.87546 D1 3.14089 -0.00055 -0.00140 0.00000 -0.00154 3.13935 D2 0.00293 0.00084 0.00585 0.00000 0.00599 0.00892 D3 -0.00087 -0.00069 -0.00173 0.00000 -0.00187 -0.00273 D4 -3.13883 0.00070 0.00553 0.00000 0.00566 -3.13317 D5 -0.03800 -0.01352 -0.07600 0.00000 -0.07569 -0.11368 D6 3.12488 -0.00523 -0.03343 0.00000 -0.03274 3.09213 D7 0.10922 0.02101 0.12483 0.00000 0.12412 0.23335 D8 3.10708 -0.01221 -0.06902 0.00000 -0.06890 3.03818 D9 -0.01323 -0.00392 -0.02645 0.00000 -0.02596 -0.03919 D10 -3.02888 0.02232 0.13181 0.00000 0.13091 -2.89797 D11 -0.02033 -0.00752 -0.04065 0.00000 -0.03756 -0.05789 D12 3.14075 -0.00056 -0.00168 0.00000 -0.00225 3.13850 D13 -3.14126 0.00033 0.00066 0.00000 0.00122 -3.14004 D14 0.01981 0.00729 0.03963 0.00000 0.03654 0.05635 D15 0.01308 0.00401 0.02615 0.00000 0.02757 0.04065 D16 -3.12506 0.00532 0.03307 0.00000 0.03428 -3.09077 D17 -3.10849 0.01137 0.06621 0.00000 0.06683 -3.04166 D18 0.03656 0.01268 0.07313 0.00000 0.07354 0.11010 D19 3.02899 -0.02200 -0.13097 0.00000 -0.13269 2.89630 D20 -0.10914 -0.02069 -0.12405 0.00000 -0.12598 -0.23512 D21 -0.00313 -0.00099 -0.00626 0.00000 -0.00640 -0.00953 D22 3.13868 -0.00085 -0.00583 0.00000 -0.00597 3.13271 D23 -3.14113 0.00040 0.00092 0.00000 0.00106 -3.14007 D24 0.00068 0.00054 0.00135 0.00000 0.00149 0.00217 Item Value Threshold Converged? Maximum Force 0.039710 0.000450 NO RMS Force 0.013052 0.000300 NO Maximum Displacement 0.626621 0.001800 NO RMS Displacement 0.180923 0.001200 NO Predicted change in Energy=-3.606534D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.178266 -1.844236 0.011558 2 1 0 -6.905533 -2.915783 0.006553 3 1 0 -8.246256 -1.640139 0.008367 4 6 0 -6.235623 -0.783074 0.022006 5 1 0 -6.634075 0.230865 0.023929 6 6 0 -4.745187 -0.600880 0.020962 7 1 0 -4.034070 -1.497977 0.120293 8 6 0 -4.014928 0.713999 -0.025349 9 1 0 -4.728515 1.605782 -0.122815 10 6 0 -2.521642 0.905392 -0.022973 11 1 0 -2.119849 -0.107067 -0.023896 12 6 0 -1.581554 1.970378 -0.010563 13 1 0 -1.856489 3.041097 -0.006934 14 1 0 -0.513411 1.767751 -0.004484 15 1 0 -3.526114 1.725419 0.212479 16 1 0 -5.232180 -1.613314 -0.215367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105722 0.000000 3 H 1.087322 1.850624 0.000000 4 C 1.419418 2.235501 2.185725 0.000000 5 H 2.145307 3.158383 2.469824 1.089422 0.000000 6 C 2.732378 3.166398 3.652082 1.501531 2.063905 7 H 3.165073 3.204436 4.216071 2.316804 3.123813 8 C 4.068492 4.640251 4.842235 2.678611 2.663789 9 H 4.233433 5.020029 4.788290 2.828247 2.354376 10 C 5.407938 5.815561 6.265136 4.080024 4.167648 11 H 5.348513 5.549106 6.315395 4.171173 4.527109 12 C 6.773105 7.226314 7.579872 5.407672 5.343693 13 H 7.224135 7.808805 7.921069 5.813943 5.542894 14 H 7.580698 7.924319 8.450490 6.265071 6.310732 15 H 5.110872 5.744879 5.800723 3.697331 3.453790 16 H 1.972833 2.132084 3.022488 1.323836 2.328855 6 7 8 9 10 6 C 0.000000 7 H 1.149060 0.000000 8 C 1.504769 2.216849 0.000000 9 H 2.211404 3.189777 1.146291 0.000000 10 C 2.686064 2.843263 1.505504 2.317500 0.000000 11 H 2.671753 2.370583 2.065303 3.122302 1.089270 12 C 4.076879 4.249876 2.738616 3.169999 1.420604 13 H 4.648586 5.035994 3.174048 3.212801 2.236945 14 H 4.849638 4.803706 3.656699 4.219874 2.185634 15 H 2.633342 3.264476 1.148248 1.253995 1.317895 16 H 1.148057 1.249575 2.633285 3.259574 3.705119 11 12 13 14 15 11 H 0.000000 12 C 2.146094 0.000000 13 H 3.159205 1.105459 0.000000 14 H 2.469000 1.087209 1.850749 0.000000 15 H 2.321951 1.972578 2.137007 3.020802 0.000000 16 H 3.462953 5.119752 5.753457 5.808859 3.773705 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 -3.384681 -0.058793 0.002190 2 1 0 -3.743882 -1.104544 0.000981 3 1 0 -4.166070 0.697262 -0.006898 4 6 0 -2.014651 0.312152 0.015057 5 1 0 -1.792168 1.378611 0.012673 6 6 0 -0.668187 -0.352371 0.021193 7 1 0 -0.565421 -1.492002 0.126160 8 6 0 0.663444 0.346926 -0.024351 9 1 0 0.555694 1.483474 -0.127452 10 6 0 2.017324 -0.311449 -0.014800 11 1 0 1.798444 -1.378496 -0.011402 12 6 0 3.387308 0.064104 0.000006 13 1 0 3.744217 1.110363 -0.000170 14 1 0 4.169620 -0.690792 0.011980 15 1 0 1.625940 0.926071 0.213692 16 1 0 -1.629719 -0.933355 -0.215338 --------------------------------------------------------------------- Rotational constants (GHZ): 26.6450370 1.1004810 1.0574634 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 204.5049039840 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= 2.57D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000658 -0.000022 0.003646 Ang= -0.42 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) = -234.179560727 A.U. after 16 cycles NFock= 16 Conv=0.82D-08 -V/T= 2.0118 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029129673 0.014462694 0.001023037 2 1 0.000199770 0.012289332 0.000973847 3 1 0.005666062 0.004623412 -0.000350832 4 6 -0.028537273 -0.011912579 0.033531198 5 1 -0.003293674 -0.001706855 -0.008633745 6 6 0.017505318 -0.017057933 0.044705074 7 1 -0.003102944 0.019394847 0.025582306 8 6 -0.016388145 0.016436413 -0.044811630 9 1 0.002850332 -0.018553822 -0.025178598 10 6 0.027670801 0.012263180 -0.033302167 11 1 0.003009397 0.001757092 0.008785274 12 6 -0.029560625 -0.015026954 -0.001234366 13 1 -0.000251509 -0.012278146 -0.001012598 14 1 -0.005583801 -0.004632140 0.000431667 15 1 -0.003292998 -0.005351250 0.061855649 16 1 0.003979616 0.005292710 -0.062364118 ------------------------------------------------------------------- Cartesian Forces: Max 0.062364118 RMS 0.021321750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047380971 RMS 0.016958715 Search for a local minimum. Step number 3 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.00378 0.00533 0.01308 Eigenvalues --- 0.01313 0.01355 0.01406 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.08879 0.08952 Eigenvalues --- 0.14997 0.15963 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16447 0.19354 0.19703 Eigenvalues --- 0.22000 0.24404 0.28311 0.28525 0.34935 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38859 0.51570 Eigenvalues --- 0.53930 0.63476 RFO step: Lambda=-1.02056224D-01 EMin= 2.31405811D-03 Quartic linear search produced a step of 0.26646. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.987 Iteration 1 RMS(Cart)= 0.10476766 RMS(Int)= 0.04593351 Iteration 2 RMS(Cart)= 0.05103970 RMS(Int)= 0.01127936 Iteration 3 RMS(Cart)= 0.00321100 RMS(Int)= 0.01088364 Iteration 4 RMS(Cart)= 0.00003864 RMS(Int)= 0.01088360 Iteration 5 RMS(Cart)= 0.00000107 RMS(Int)= 0.01088360 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.01088360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08951 -0.01186 0.01199 -0.00820 0.00380 2.09331 R2 2.05474 -0.00470 0.00581 -0.00225 0.00357 2.05831 R3 2.68231 -0.04671 0.02156 -0.03702 -0.01547 2.66685 R4 2.05871 -0.00040 0.00652 0.00490 0.01142 2.07013 R5 2.83748 -0.00528 -0.01291 -0.02370 -0.03661 2.80087 R6 2.17141 -0.01485 0.02654 -0.00047 0.02607 2.19748 R7 2.84360 -0.03158 0.05021 0.00330 0.05351 2.89711 R8 2.16951 0.00648 0.02620 0.03163 0.05783 2.22734 R9 2.16618 -0.01407 0.02561 -0.00010 0.02551 2.19169 R10 2.84499 -0.00700 -0.01158 -0.02564 -0.03722 2.80777 R11 2.16987 0.00670 0.02627 0.03208 0.05834 2.22822 R12 2.05842 -0.00053 0.00647 0.00458 0.01105 2.06947 R13 2.68455 -0.04738 0.02196 -0.03737 -0.01541 2.66914 R14 2.08902 -0.01183 0.01190 -0.00823 0.00367 2.09269 R15 2.05453 -0.00462 0.00578 -0.00217 0.00361 2.05814 A1 2.00883 0.00609 -0.01485 0.00511 -0.00974 1.99909 A2 2.16606 -0.00066 0.01203 0.00802 0.02004 2.18610 A3 2.10830 -0.00542 0.00282 -0.01313 -0.01031 2.09799 A4 2.04084 0.00062 -0.01022 -0.00649 -0.01676 2.02408 A5 2.41872 -0.00887 0.05796 0.02549 0.08340 2.50212 A6 1.82359 0.00823 -0.04775 -0.01914 -0.06694 1.75666 A7 2.11707 0.01277 0.00387 0.01980 0.00512 2.12219 A8 2.19908 -0.01444 0.01787 -0.01226 0.00452 2.20361 A9 1.01465 0.02085 -0.00831 0.07313 0.08271 1.09737 A10 1.96549 0.00102 -0.02211 -0.01208 -0.01781 1.94768 A11 1.15034 0.00705 0.02249 0.06486 0.13270 1.28304 A12 1.96093 -0.00258 -0.02443 -0.02214 -0.04969 1.91124 A13 2.20483 -0.01030 0.02041 -0.00150 0.03812 2.24294 A14 2.11612 0.01237 0.00371 0.02012 0.00567 2.12179 A15 1.15639 0.00859 0.02054 0.06837 0.11400 1.27039 A16 1.00681 0.01856 -0.00666 0.06786 0.10166 1.10848 A17 1.82111 0.00805 -0.04819 -0.02017 -0.06841 1.75270 A18 2.42143 -0.00898 0.05739 0.02482 0.08217 2.50360 A19 2.04061 0.00091 -0.00920 -0.00480 -0.01405 2.02656 A20 2.16706 -0.00078 0.01221 0.00789 0.02009 2.18716 A21 2.10654 -0.00535 0.00251 -0.01321 -0.01070 2.09584 A22 2.00959 0.00613 -0.01471 0.00532 -0.00940 2.00019 A23 3.21373 0.00641 0.00956 0.06087 0.08724 3.30097 A24 3.11732 0.00602 -0.00389 0.04623 0.06431 3.18163 A25 2.85879 -0.04093 -0.04180 -0.33214 -0.36516 2.49363 A26 2.87546 -0.04165 -0.03824 -0.32378 -0.35553 2.51993 D1 3.13935 -0.00075 -0.00041 -0.00640 -0.00685 3.13250 D2 0.00892 0.00231 0.00160 0.01506 0.01670 0.02562 D3 -0.00273 -0.00118 -0.00050 -0.00887 -0.00941 -0.01214 D4 -3.13317 0.00189 0.00151 0.01259 0.01414 -3.11902 D5 -0.11368 -0.02041 -0.02017 -0.15675 -0.16848 -0.28216 D6 3.09213 -0.00696 -0.00872 -0.06207 -0.07057 3.02156 D7 0.23335 0.03396 0.03307 0.27007 0.29459 0.52793 D8 3.03818 -0.01757 -0.01836 -0.13701 -0.14700 2.89118 D9 -0.03919 -0.00412 -0.00692 -0.04233 -0.04909 -0.08828 D10 -2.89797 0.03681 0.03488 0.28981 0.31607 -2.58191 D11 -0.05789 -0.01113 -0.01001 -0.08017 -0.08208 -0.13997 D12 3.13850 -0.00088 -0.00060 -0.00710 -0.00785 3.13065 D13 -3.14004 0.00087 0.00033 0.00642 0.00690 -3.13314 D14 0.05635 0.01112 0.00974 0.07949 0.08113 0.13748 D15 0.04065 0.00513 0.00735 0.05019 0.05560 0.09625 D16 -3.09077 0.00802 0.00914 0.07018 0.07730 -3.01347 D17 -3.04166 0.01673 0.01781 0.13052 0.13916 -2.90250 D18 0.11010 0.01962 0.01959 0.15051 0.16086 0.27096 D19 2.89630 -0.03735 -0.03536 -0.29490 -0.31902 2.57728 D20 -0.23512 -0.03447 -0.03357 -0.27491 -0.29733 -0.53245 D21 -0.00953 -0.00238 -0.00170 -0.01582 -0.01758 -0.02711 D22 3.13271 -0.00200 -0.00159 -0.01355 -0.01520 3.11752 D23 -3.14007 0.00074 0.00028 0.00593 0.00627 -3.13379 D24 0.00217 0.00112 0.00040 0.00820 0.00866 0.01083 Item Value Threshold Converged? Maximum Force 0.047381 0.000450 NO RMS Force 0.016959 0.000300 NO Maximum Displacement 0.533017 0.001800 NO RMS Displacement 0.133414 0.001200 NO Predicted change in Energy=-8.271857D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.203963 -1.833242 0.036499 2 1 0 -7.025253 -2.926460 0.034101 3 1 0 -8.254726 -1.546611 0.025635 4 6 0 -6.198183 -0.843479 0.055375 5 1 0 -6.546822 0.194986 0.046135 6 6 0 -4.730125 -0.639546 0.054643 7 1 0 -3.994867 -1.504058 0.308110 8 6 0 -4.001420 0.703923 -0.065474 9 1 0 -4.767721 1.539695 -0.309166 10 6 0 -2.539112 0.967063 -0.059205 11 1 0 -2.153427 -0.057853 -0.050376 12 6 0 -1.571473 1.995675 -0.033856 13 1 0 -1.790945 3.081110 -0.031385 14 1 0 -0.511147 1.747435 -0.017508 15 1 0 -3.644801 1.678363 0.494540 16 1 0 -5.139707 -1.598785 -0.494303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107731 0.000000 3 H 1.089209 1.848150 0.000000 4 C 1.411234 2.241273 2.173625 0.000000 5 H 2.132050 3.157921 2.439367 1.095466 0.000000 6 C 2.746838 3.240063 3.639563 1.482155 1.999226 7 H 3.237349 3.358801 4.269426 2.314052 3.076988 8 C 4.087039 4.725797 4.812880 2.689763 2.598181 9 H 4.175100 5.016056 4.668680 2.803325 2.258247 10 C 5.441664 5.940849 6.244517 4.084115 4.082762 11 H 5.354201 5.654266 6.280766 4.121704 4.401723 12 C 6.811058 7.346819 7.564205 5.429107 5.291784 13 H 7.311377 7.968259 7.949812 5.902006 5.563640 14 H 7.590649 8.017576 8.415201 6.249842 6.232458 15 H 5.020838 5.730956 5.645506 3.615566 3.289864 16 H 2.144265 2.365843 3.158544 1.411738 2.343003 6 7 8 9 10 6 C 0.000000 7 H 1.162855 0.000000 8 C 1.533084 2.239373 0.000000 9 H 2.209719 3.200432 1.159792 0.000000 10 C 2.719318 2.891468 1.485809 2.314538 0.000000 11 H 2.643628 2.368739 1.998902 3.074682 1.095118 12 C 4.114523 4.270587 2.752138 3.240327 1.412448 13 H 4.742305 5.098656 3.246287 3.363677 2.242704 14 H 4.847954 4.776457 3.643244 4.271610 2.173329 15 H 2.596948 3.207041 1.179121 1.387848 1.426580 16 H 1.178660 1.401248 2.604238 3.165866 3.679128 11 12 13 14 15 11 H 0.000000 12 C 2.134461 0.000000 13 H 3.159880 1.107403 0.000000 14 H 2.440744 1.089120 1.848450 0.000000 15 H 2.352781 2.163002 2.383501 3.175965 0.000000 16 H 3.389603 5.085710 5.773207 5.731325 3.735272 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 -3.402782 -0.016105 0.003399 2 1 0 -3.857354 -1.026254 -0.002176 3 1 0 -4.120440 0.803023 -0.015924 4 6 0 -2.017984 0.253811 0.035958 5 1 0 -1.735193 1.312117 0.028081 6 6 0 -0.681457 -0.386728 0.049717 7 1 0 -0.548361 -1.513119 0.306156 8 6 0 0.669043 0.330876 -0.057711 9 1 0 0.494098 1.450458 -0.304789 10 6 0 2.033394 -0.257116 -0.036743 11 1 0 1.788973 -1.324580 -0.028875 12 6 0 3.407777 0.066260 0.002107 13 1 0 3.824069 1.092425 0.007344 14 1 0 4.154549 -0.726133 0.027172 15 1 0 1.498677 0.947214 0.509881 16 1 0 -1.546967 -0.961134 -0.507231 --------------------------------------------------------------------- Rotational constants (GHZ): 26.9587820 1.0885393 1.0498084 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 203.5857473993 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= 2.74D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000259 0.000244 0.000174 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -234.294362137 A.U. after 15 cycles NFock= 15 Conv=0.88D-08 -V/T= 2.0123 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 0.040074489 0.016524472 0.002405476 2 1 0.003072985 0.013787974 0.002228598 3 1 0.006678007 0.004357168 -0.001544078 4 6 -0.060019435 0.012003365 0.047276953 5 1 -0.014812456 -0.004233110 -0.009375019 6 6 0.042539495 -0.070100193 0.036858350 7 1 -0.017211500 0.027907922 0.029270411 8 6 -0.042950820 0.070914359 -0.034698726 9 1 0.018082383 -0.024605197 -0.031143869 10 6 0.057702528 -0.010848832 -0.046240365 11 1 0.015016931 0.004351397 0.009202738 12 6 -0.040649280 -0.019374585 -0.002538179 13 1 -0.002643832 -0.013783622 -0.002142724 14 1 -0.006432808 -0.004552698 0.001438082 15 1 -0.033931684 -0.033963054 0.067606482 16 1 0.035484996 0.031614634 -0.068604131 ------------------------------------------------------------------- Cartesian Forces: Max 0.070914359 RMS 0.032439432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065702934 RMS 0.026160684 Search for a local minimum. Step number 4 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.15D-01 DEPred=-8.27D-02 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 9.31D-01 DXNew= 8.4853D-01 2.7915D+00 Trust test= 1.39D+00 RLast= 9.31D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.23996 0.00234 0.00237 0.00888 0.00931 Eigenvalues --- 0.01310 0.01323 0.02218 0.02667 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.03436 0.08226 Eigenvalues --- 0.10299 0.14460 0.15784 0.15898 0.15992 Eigenvalues --- 0.15998 0.16000 0.16000 0.16601 0.19274 Eigenvalues --- 0.19674 0.22001 0.26168 0.28513 0.32352 Eigenvalues --- 0.35098 0.37178 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.42722 Eigenvalues --- 0.51931 0.53929 RFO step: Lambda=-3.50962365D-01 EMin=-2.39962892D-01 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.961 Iteration 1 RMS(Cart)= 0.17321879 RMS(Int)= 0.03067266 Iteration 2 RMS(Cart)= 0.05518494 RMS(Int)= 0.00647207 Iteration 3 RMS(Cart)= 0.00245794 RMS(Int)= 0.00605387 Iteration 4 RMS(Cart)= 0.00002492 RMS(Int)= 0.00605384 Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.00605384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09331 -0.01312 0.00000 -0.03702 -0.03702 2.05629 R2 2.05831 -0.00528 0.00000 -0.01473 -0.01473 2.04357 R3 2.66685 -0.05987 0.00000 -0.17361 -0.17361 2.49324 R4 2.07013 0.00078 0.00000 0.00620 0.00620 2.07633 R5 2.80087 0.01895 0.00000 0.12465 0.12465 2.92552 R6 2.19748 -0.02525 0.00000 -0.09362 -0.09362 2.10385 R7 2.89711 -0.04193 0.00000 -0.12853 -0.12853 2.76858 R8 2.22734 -0.00611 0.00000 -0.05091 -0.05091 2.17643 R9 2.19169 -0.02313 0.00000 -0.08445 -0.08445 2.10724 R10 2.80777 0.01463 0.00000 0.10450 0.10450 2.91227 R11 2.22822 -0.00622 0.00000 -0.05196 -0.05196 2.17626 R12 2.06947 0.00129 0.00000 0.00917 0.00917 2.07864 R13 2.66914 -0.06159 0.00000 -0.17965 -0.17965 2.48949 R14 2.09269 -0.01299 0.00000 -0.03645 -0.03645 2.05624 R15 2.05814 -0.00520 0.00000 -0.01454 -0.01454 2.04360 A1 1.99909 0.00777 0.00000 0.02840 0.02840 2.02749 A2 2.18610 -0.00330 0.00000 -0.01901 -0.01901 2.16709 A3 2.09799 -0.00447 0.00000 -0.00939 -0.00939 2.08860 A4 2.02408 -0.00197 0.00000 -0.01830 -0.01831 2.00577 A5 2.50212 -0.02795 0.00000 -0.15049 -0.15051 2.35161 A6 1.75666 0.02984 0.00000 0.16855 0.16852 1.92518 A7 2.12219 0.01641 0.00000 0.07437 0.06789 2.19008 A8 2.20361 -0.03514 0.00000 -0.17551 -0.17864 2.02497 A9 1.09737 0.06475 0.00000 0.36660 0.37644 1.47381 A10 1.94768 0.01612 0.00000 0.08645 0.09089 2.03858 A11 1.28304 0.00313 0.00000 -0.04321 -0.01742 1.26562 A12 1.91124 0.00590 0.00000 0.04046 0.03486 1.94609 A13 2.24294 -0.02316 0.00000 -0.11862 -0.11474 2.12821 A14 2.12179 0.01495 0.00000 0.06395 0.05852 2.18032 A15 1.27039 0.00541 0.00000 -0.01984 -0.00271 1.26768 A16 1.10848 0.05917 0.00000 0.32522 0.33942 1.44790 A17 1.75270 0.03041 0.00000 0.17292 0.17289 1.92559 A18 2.50360 -0.02858 0.00000 -0.15428 -0.15430 2.34930 A19 2.02656 -0.00190 0.00000 -0.01886 -0.01886 2.00769 A20 2.18716 -0.00345 0.00000 -0.01950 -0.01950 2.16765 A21 2.09584 -0.00433 0.00000 -0.00876 -0.00876 2.08708 A22 2.00019 0.00778 0.00000 0.02826 0.02826 2.02845 A23 3.30097 0.02961 0.00000 0.19108 0.19780 3.49878 A24 3.18163 0.01132 0.00000 0.02061 0.03214 3.21377 A25 2.49363 -0.05080 0.00000 -0.20528 -0.19884 2.29479 A26 2.51993 -0.06570 0.00000 -0.30781 -0.31309 2.20684 D1 3.13250 0.00021 0.00000 0.00654 0.00683 3.13933 D2 0.02562 0.00343 0.00000 0.01488 0.01459 0.04021 D3 -0.01214 -0.00015 0.00000 0.00619 0.00648 -0.00567 D4 -3.11902 0.00307 0.00000 0.01453 0.01424 -3.10479 D5 -0.28216 -0.02704 0.00000 -0.13097 -0.12438 -0.40655 D6 3.02156 -0.00703 0.00000 -0.01784 -0.01821 3.00335 D7 0.52793 0.04377 0.00000 0.18745 0.18063 0.70856 D8 2.89118 -0.02389 0.00000 -0.12206 -0.11507 2.77611 D9 -0.08828 -0.00388 0.00000 -0.00892 -0.00889 -0.09717 D10 -2.58191 0.04692 0.00000 0.19636 0.18994 -2.39196 D11 -0.13997 -0.01807 0.00000 -0.10849 -0.10288 -0.24285 D12 3.13065 0.00083 0.00000 0.01081 0.01104 -3.14150 D13 -3.13314 -0.00033 0.00000 -0.00679 -0.00703 -3.14017 D14 0.13748 0.01856 0.00000 0.11250 0.10689 0.24437 D15 0.09625 0.00223 0.00000 -0.00396 -0.00940 0.08685 D16 -3.01347 0.00533 0.00000 0.00410 -0.00094 -3.01441 D17 -2.90250 0.02419 0.00000 0.13186 0.12425 -2.77826 D18 0.27096 0.02729 0.00000 0.13993 0.13271 0.40366 D19 2.57728 -0.04496 0.00000 -0.18541 -0.17295 2.40433 D20 -0.53245 -0.04186 0.00000 -0.17734 -0.16449 -0.69694 D21 -0.02711 -0.00330 0.00000 -0.01352 -0.01324 -0.04034 D22 3.11752 -0.00299 0.00000 -0.01325 -0.01296 3.10455 D23 -3.13379 -0.00014 0.00000 -0.00612 -0.00640 -3.14020 D24 0.01083 0.00018 0.00000 -0.00584 -0.00613 0.00470 Item Value Threshold Converged? Maximum Force 0.065703 0.000450 NO RMS Force 0.026161 0.000300 NO Maximum Displacement 0.736765 0.001800 NO RMS Displacement 0.208522 0.001200 NO Predicted change in Energy=-3.122238D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.109188 -1.663343 0.056051 2 1 0 -6.876991 -2.726417 0.052810 3 1 0 -8.158963 -1.404442 0.036180 4 6 0 -6.201086 -0.706688 0.085795 5 1 0 -6.604806 0.315194 0.082315 6 6 0 -4.653353 -0.672863 0.079033 7 1 0 -3.987390 -1.503568 0.404432 8 6 0 -4.039965 0.650538 -0.058043 9 1 0 -4.783896 1.413915 -0.385572 10 6 0 -2.510968 0.841974 -0.081062 11 1 0 -2.003495 -0.133898 -0.072050 12 6 0 -1.709270 1.887279 -0.070449 13 1 0 -2.051137 2.920280 -0.075790 14 1 0 -0.638195 1.738491 -0.058522 15 1 0 -3.995161 1.519849 0.695966 16 1 0 -4.749828 -1.518090 -0.697328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088142 0.000000 3 H 1.081412 1.841561 0.000000 4 C 1.319364 2.130080 2.079087 0.000000 5 H 2.041984 3.053908 2.318336 1.098747 0.000000 6 C 2.648151 3.026936 3.581389 1.548117 2.187336 7 H 3.145238 3.157340 4.188969 2.374236 3.203517 8 C 3.845412 4.411897 4.604125 2.556012 2.590476 9 H 3.882207 4.659998 4.417249 2.593757 2.177572 10 C 5.238228 5.640346 6.079472 4.005392 4.130824 11 H 5.331389 5.521568 6.286158 4.239431 4.625752 12 C 6.463902 6.928689 7.241915 5.189363 5.144031 13 H 6.827214 7.429037 7.484737 5.513899 5.248559 14 H 7.311590 7.672704 8.151622 6.078280 6.135638 15 H 4.498818 5.171980 5.130696 3.193099 2.939049 16 H 2.480979 2.558825 3.489005 1.837881 2.722080 6 7 8 9 10 6 C 0.000000 7 H 1.113312 0.000000 8 C 1.465068 2.203820 0.000000 9 H 2.141855 3.125738 1.115102 0.000000 10 C 2.628721 2.813733 1.541107 2.363482 0.000000 11 H 2.708331 2.457411 2.182372 3.197601 1.099971 12 C 3.904394 4.112564 2.638526 3.126771 1.317382 13 H 4.439163 4.852846 3.017860 3.135772 2.128574 14 H 4.685621 4.684269 3.571509 4.171228 2.076422 15 H 2.371035 3.037450 1.151625 1.342777 1.807241 16 H 1.151717 1.339924 2.369713 2.948730 3.310918 11 12 13 14 15 11 H 0.000000 12 C 2.042481 0.000000 13 H 3.054552 1.088114 0.000000 14 H 2.317341 1.081426 1.842099 0.000000 15 H 2.700271 2.438789 2.517150 3.447648 0.000000 16 H 3.138360 4.608092 5.231479 5.283836 3.426349 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 -3.232071 -0.019078 -0.008983 2 1 0 -3.595484 -1.044614 0.007100 3 1 0 -3.986765 0.753496 -0.063935 4 6 0 -1.956786 0.315896 0.037533 5 1 0 -1.760652 1.396644 0.009959 6 6 0 -0.624221 -0.471074 0.077735 7 1 0 -0.503200 -1.519256 0.432883 8 6 0 0.597503 0.326428 -0.055712 9 1 0 0.374790 1.358442 -0.414599 10 6 0 1.997607 -0.317197 -0.034141 11 1 0 1.913753 -1.413384 0.001607 12 6 0 3.229654 0.148658 -0.011021 13 1 0 3.484226 1.206212 -0.038691 14 1 0 4.060675 -0.541801 0.035377 15 1 0 1.079027 1.060845 0.689274 16 1 0 -1.136485 -1.158384 -0.691447 --------------------------------------------------------------------- Rotational constants (GHZ): 22.7999466 1.1965061 1.1443951 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 208.0340701767 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= 3.17D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.012680 0.001460 -0.007533 Ang= 1.70 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) = -234.457963408 A.U. after 13 cycles NFock= 13 Conv=0.90D-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 -0.003759513 -0.018705683 0.000337859 2 1 0.000960521 -0.000908224 0.001182084 3 1 -0.002630809 -0.000039968 -0.001821381 4 6 0.016549525 0.037257899 0.035521049 5 1 0.001573818 -0.003233216 -0.000275221 6 6 -0.032320527 -0.080648713 -0.016821393 7 1 -0.007481494 0.016307860 0.054576345 8 6 0.024352772 0.086313729 0.013339966 9 1 0.011925940 -0.012674723 -0.053116181 10 6 -0.013556049 -0.048807767 -0.035485362 11 1 -0.002029397 0.003146924 0.000783973 12 6 0.004164231 0.021165865 -0.000557164 13 1 -0.001059391 0.000892027 -0.001101060 14 1 0.002497540 0.000510423 0.001646616 15 1 -0.020066693 -0.046583113 0.045177284 16 1 0.020879527 0.046006681 -0.043387412 ------------------------------------------------------------------- Cartesian Forces: Max 0.086313729 RMS 0.028562201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052401652 RMS 0.018349982 Search for a local minimum. Step number 5 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.64D-01 DEPred=-3.12D-01 R= 5.24D-01 TightC=F SS= 1.41D+00 RLast= 9.73D-01 DXNew= 1.4270D+00 2.9184D+00 Trust test= 5.24D-01 RLast= 9.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00993 0.00997 0.01246 Eigenvalues --- 0.01257 0.02672 0.02681 0.02681 0.02681 Eigenvalues --- 0.02681 0.02946 0.03567 0.07532 0.08720 Eigenvalues --- 0.11725 0.15077 0.15749 0.15986 0.15995 Eigenvalues --- 0.16000 0.16000 0.16580 0.17635 0.19985 Eigenvalues --- 0.20336 0.22003 0.26149 0.28521 0.34229 Eigenvalues --- 0.37021 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37701 0.50183 Eigenvalues --- 0.53893 0.55600 RFO step: Lambda=-8.93144709D-02 EMin= 2.34034960D-03 Quartic linear search produced a step of 0.39500. Iteration 1 RMS(Cart)= 0.11467711 RMS(Int)= 0.03325269 Iteration 2 RMS(Cart)= 0.04380307 RMS(Int)= 0.00813573 Iteration 3 RMS(Cart)= 0.00230337 RMS(Int)= 0.00782995 Iteration 4 RMS(Cart)= 0.00002183 RMS(Int)= 0.00782994 Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00782994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05629 0.00109 -0.01462 0.01483 0.00021 2.05650 R2 2.04357 0.00258 -0.00582 0.01211 0.00629 2.04986 R3 2.49324 0.01800 -0.06858 0.05359 -0.01498 2.47826 R4 2.07633 -0.00359 0.00245 -0.00282 -0.00037 2.07596 R5 2.92552 -0.01285 0.04924 -0.08196 -0.03272 2.89280 R6 2.10385 -0.00069 -0.03698 0.03391 -0.00307 2.10079 R7 2.76858 0.00893 -0.05077 0.07575 0.02498 2.79355 R8 2.17643 -0.00627 -0.02011 0.02608 0.00596 2.18239 R9 2.10724 -0.00103 -0.03336 0.03107 -0.00228 2.10495 R10 2.91227 -0.01226 0.04128 -0.07546 -0.03418 2.87808 R11 2.17626 -0.00636 -0.02052 0.02615 0.00562 2.18188 R12 2.07864 -0.00372 0.00362 -0.00370 -0.00008 2.07856 R13 2.48949 0.02132 -0.07096 0.06006 -0.01090 2.47859 R14 2.05624 0.00119 -0.01440 0.01490 0.00050 2.05674 R15 2.04360 0.00242 -0.00574 0.01171 0.00597 2.04956 A1 2.02749 0.00006 0.01122 -0.01684 -0.00562 2.02187 A2 2.16709 -0.00154 -0.00751 0.00980 0.00229 2.16937 A3 2.08860 0.00148 -0.00371 0.00705 0.00334 2.09194 A4 2.00577 0.00920 -0.00723 0.03539 0.02815 2.03392 A5 2.35161 -0.01778 -0.05945 0.03112 -0.02834 2.32327 A6 1.92518 0.00855 0.06657 -0.06652 0.00003 1.92521 A7 2.19008 -0.01161 0.02682 -0.07074 -0.04482 2.14527 A8 2.02497 -0.00221 -0.07056 0.05370 -0.02422 2.00075 A9 1.47381 0.03272 0.14870 0.03868 0.20002 1.67383 A10 2.03858 0.00821 0.03590 -0.00618 0.02882 2.06740 A11 1.26562 0.02536 -0.00688 0.21584 0.24212 1.50773 A12 1.94609 0.00035 0.01377 -0.01579 -0.01267 1.93342 A13 2.12821 -0.00049 -0.04532 0.04223 -0.00036 2.12785 A14 2.18032 -0.00543 0.02312 -0.04660 -0.02401 2.15630 A15 1.26768 0.02027 -0.00107 0.18616 0.20691 1.47459 A16 1.44790 0.04036 0.13407 0.08548 0.24569 1.69359 A17 1.92559 0.00825 0.06829 -0.06975 -0.00147 1.92412 A18 2.34930 -0.01736 -0.06095 0.03319 -0.02778 2.32153 A19 2.00769 0.00907 -0.00745 0.03647 0.02901 2.03670 A20 2.16765 -0.00160 -0.00770 0.00972 0.00201 2.16966 A21 2.08708 0.00167 -0.00346 0.00749 0.00403 2.09111 A22 2.02845 -0.00007 0.01116 -0.01720 -0.00604 2.02241 A23 3.49878 0.03051 0.07813 0.09238 0.17580 3.67458 A24 3.21377 0.02062 0.01270 0.17037 0.19424 3.40801 A25 2.29479 -0.04252 -0.07854 -0.24545 -0.31581 1.97899 A26 2.20684 -0.05240 -0.12367 -0.22947 -0.34353 1.86331 D1 3.13933 0.00074 0.00270 -0.00122 0.00158 3.14091 D2 0.04021 0.00124 0.00576 0.00064 0.00630 0.04650 D3 -0.00567 0.00132 0.00256 0.00358 0.00624 0.00058 D4 -3.10479 0.00182 0.00562 0.00544 0.01096 -3.09383 D5 -0.40655 -0.02934 -0.04913 -0.15604 -0.19388 -0.60043 D6 3.00335 -0.00577 -0.00719 -0.05368 -0.06254 2.94081 D7 0.70856 0.03675 0.07135 0.19177 0.25327 0.96183 D8 2.77611 -0.02890 -0.04545 -0.15592 -0.18993 2.58618 D9 -0.09717 -0.00533 -0.00351 -0.05357 -0.05859 -0.15576 D10 -2.39196 0.03719 0.07503 0.19189 0.25721 -2.13475 D11 -0.24285 -0.02423 -0.04064 -0.10025 -0.13252 -0.37537 D12 -3.14150 -0.00022 0.00436 -0.00842 -0.00635 3.13534 D13 -3.14017 0.00023 -0.00278 0.00433 0.00384 -3.13633 D14 0.24437 0.02424 0.04222 0.09616 0.13002 0.37439 D15 0.08685 0.00237 -0.00371 0.04763 0.04343 0.13028 D16 -3.01441 0.00295 -0.00037 0.05057 0.04984 -2.96458 D17 -2.77826 0.02875 0.04908 0.14530 0.18366 -2.59460 D18 0.40366 0.02933 0.05242 0.14823 0.19006 0.59373 D19 2.40433 -0.03474 -0.06832 -0.19493 -0.25224 2.15209 D20 -0.69694 -0.03416 -0.06497 -0.19200 -0.24583 -0.94277 D21 -0.04034 -0.00125 -0.00523 -0.00226 -0.00739 -0.04773 D22 3.10455 -0.00176 -0.00512 -0.00654 -0.01157 3.09299 D23 -3.14020 -0.00060 -0.00253 0.00257 -0.00005 -3.14025 D24 0.00470 -0.00112 -0.00242 -0.00171 -0.00422 0.00048 Item Value Threshold Converged? Maximum Force 0.052402 0.000450 NO RMS Force 0.018350 0.000300 NO Maximum Displacement 0.487107 0.001800 NO RMS Displacement 0.144255 0.001200 NO Predicted change in Energy=-1.175695D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.086945 -1.622425 0.072657 2 1 0 -6.859743 -2.686529 0.053814 3 1 0 -8.139948 -1.363201 0.047142 4 6 0 -6.182134 -0.674378 0.121536 5 1 0 -6.554378 0.359100 0.134769 6 6 0 -4.651410 -0.687635 0.113601 7 1 0 -4.051769 -1.491145 0.593862 8 6 0 -4.024738 0.636657 -0.083535 9 1 0 -4.737218 1.342806 -0.567770 10 6 0 -2.512544 0.815771 -0.111237 11 1 0 -2.012984 -0.164121 -0.101608 12 6 0 -1.736379 1.872993 -0.098085 13 1 0 -2.097830 2.899582 -0.104064 14 1 0 -0.658884 1.750652 -0.079160 15 1 0 -4.223856 1.262083 0.866357 16 1 0 -4.542929 -1.291996 -0.864516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088252 0.000000 3 H 1.084742 1.841240 0.000000 4 C 1.311436 2.124263 2.076788 0.000000 5 H 2.052785 3.061969 2.342654 1.098552 0.000000 6 C 2.609088 2.979243 3.553970 1.530802 2.171955 7 H 3.082398 3.099244 4.126558 2.329947 3.145986 8 C 3.808537 4.370318 4.577276 2.532829 2.554168 9 H 3.837180 4.596413 4.390804 2.575258 2.182500 10 C 5.186883 5.584934 6.036611 3.967445 4.074983 11 H 5.282243 5.466056 6.244966 4.206182 4.577542 12 C 6.393407 6.860115 7.176332 5.128554 5.055612 13 H 6.735803 7.342028 7.396038 5.431908 5.135359 14 H 7.260899 7.626068 8.104218 6.035506 6.061273 15 H 4.140969 4.816603 4.785291 2.852980 2.604215 16 H 2.731207 2.855815 3.711433 2.010160 2.787582 6 7 8 9 10 6 C 0.000000 7 H 1.111688 0.000000 8 C 1.478285 2.233190 0.000000 9 H 2.143436 3.138552 1.113893 0.000000 10 C 2.624029 2.861510 1.523017 2.331387 0.000000 11 H 2.698457 2.530082 2.165347 3.147950 1.099928 12 C 3.885747 4.142131 2.601024 3.083300 1.311611 13 H 4.408659 4.856281 2.972243 3.099185 2.124690 14 H 4.682164 4.740662 3.545416 4.127698 2.076316 15 H 2.133271 2.772027 1.154600 1.525378 2.020760 16 H 1.154873 1.551698 2.144331 2.658569 3.022015 11 12 13 14 15 11 H 0.000000 12 C 2.055811 0.000000 13 H 3.064879 1.088379 0.000000 14 H 2.345303 1.084583 1.841528 0.000000 15 H 2.803385 2.736951 2.853613 3.720447 0.000000 16 H 2.873109 4.298988 4.911835 4.996028 3.101782 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 -3.194727 -0.018938 -0.028285 2 1 0 -3.554573 -1.045844 -0.044624 3 1 0 -3.957195 0.750315 -0.087920 4 6 0 -1.930583 0.319846 0.055557 5 1 0 -1.710245 1.396060 0.061267 6 6 0 -0.631426 -0.488645 0.099005 7 1 0 -0.553397 -1.480358 0.595258 8 6 0 0.599095 0.312850 -0.070555 9 1 0 0.374217 1.280156 -0.575043 10 6 0 1.983260 -0.322044 -0.046555 11 1 0 1.898729 -1.418505 -0.024879 12 6 0 3.195641 0.176444 -0.002216 13 1 0 3.422197 1.240900 -0.015377 14 1 0 4.050505 -0.488803 0.052318 15 1 0 0.725354 0.963125 0.875120 16 1 0 -0.823152 -1.074120 -0.877823 --------------------------------------------------------------------- Rotational constants (GHZ): 22.1635923 1.2217834 1.1713643 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 209.0399562280 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= 2.87D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004537 0.002246 -0.002210 Ang= -0.63 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) = -234.550616099 A.U. after 12 cycles NFock= 12 Conv=0.73D-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 -0.012696869 -0.022836157 0.000029379 2 1 0.001658702 -0.000247587 0.000607305 3 1 -0.001174993 -0.000484401 -0.000687403 4 6 0.024297888 0.037668689 0.022142066 5 1 -0.001259768 -0.003643194 0.000400564 6 6 -0.005078524 -0.073474454 -0.070523239 7 1 -0.012019096 0.018139200 0.029010326 8 6 -0.008754449 0.077731967 0.066241266 9 1 0.019176691 -0.012368909 -0.030337263 10 6 -0.019746625 -0.048558880 -0.019241072 11 1 0.000663262 0.004224144 -0.000122766 12 6 0.009525648 0.024334461 -0.000836420 13 1 -0.001729371 -0.000102573 -0.000548653 14 1 0.001095507 0.000635877 0.000590882 15 1 0.002960181 -0.023088196 -0.000134543 16 1 0.003081815 0.022070014 0.003409571 ------------------------------------------------------------------- Cartesian Forces: Max 0.077731967 RMS 0.025714253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025465655 RMS 0.010181165 Search for a local minimum. Step number 6 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -9.27D-02 DEPred=-1.18D-01 R= 7.88D-01 TightC=F SS= 1.41D+00 RLast= 9.71D-01 DXNew= 2.4000D+00 2.9141D+00 Trust test= 7.88D-01 RLast= 9.71D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.01101 0.01150 0.01264 Eigenvalues --- 0.01274 0.02679 0.02681 0.02681 0.02681 Eigenvalues --- 0.02683 0.04488 0.06730 0.07351 0.10666 Eigenvalues --- 0.11498 0.14350 0.15472 0.15993 0.15994 Eigenvalues --- 0.16000 0.16000 0.16612 0.18025 0.19830 Eigenvalues --- 0.20811 0.22004 0.26067 0.28523 0.34357 Eigenvalues --- 0.36840 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37278 0.47445 Eigenvalues --- 0.52261 0.53934 RFO step: Lambda=-4.59537983D-02 EMin= 2.34092334D-03 Quartic linear search produced a step of 0.40298. Iteration 1 RMS(Cart)= 0.11995725 RMS(Int)= 0.02610752 Iteration 2 RMS(Cart)= 0.02510716 RMS(Int)= 0.00963411 Iteration 3 RMS(Cart)= 0.00060977 RMS(Int)= 0.00961763 Iteration 4 RMS(Cart)= 0.00001021 RMS(Int)= 0.00961763 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00961763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05650 0.00058 0.00008 -0.00768 -0.00760 2.04890 R2 2.04986 0.00104 0.00254 -0.00096 0.00157 2.05144 R3 2.47826 0.02547 -0.00604 0.02483 0.01880 2.49705 R4 2.07596 -0.00300 -0.00015 -0.01238 -0.01252 2.06344 R5 2.89280 -0.01062 -0.01319 -0.01396 -0.02715 2.86565 R6 2.10079 -0.00706 -0.00124 -0.04904 -0.05028 2.05051 R7 2.79355 0.01970 0.01007 0.00058 0.01064 2.80420 R8 2.18239 -0.01415 0.00240 -0.07077 -0.06837 2.11403 R9 2.10495 -0.00692 -0.00092 -0.04676 -0.04769 2.05727 R10 2.87808 -0.01204 -0.01378 -0.02284 -0.03662 2.84146 R11 2.18188 -0.01313 0.00227 -0.06784 -0.06557 2.11631 R12 2.07856 -0.00346 -0.00003 -0.01328 -0.01332 2.06525 R13 2.47859 0.02530 -0.00439 0.02356 0.01917 2.49775 R14 2.05674 0.00048 0.00020 -0.00784 -0.00764 2.04909 R15 2.04956 0.00103 0.00240 -0.00098 0.00142 2.05098 A1 2.02187 0.00056 -0.00227 0.01223 0.00996 2.03183 A2 2.16937 -0.00271 0.00092 -0.02562 -0.02470 2.14467 A3 2.09194 0.00214 0.00135 0.01340 0.01474 2.10668 A4 2.03392 0.00608 0.01134 0.03038 0.04172 2.07565 A5 2.32327 -0.01712 -0.01142 -0.13220 -0.14362 2.17966 A6 1.92521 0.01104 0.00001 0.10214 0.10215 2.02736 A7 2.14527 -0.01043 -0.01806 -0.08585 -0.12347 2.02179 A8 2.00075 0.00319 -0.00976 -0.02314 -0.05137 1.94938 A9 1.67383 0.00762 0.08060 0.08556 0.17882 1.85264 A10 2.06740 -0.00011 0.01161 -0.00841 -0.02905 2.03835 A11 1.50773 0.01651 0.09757 0.08105 0.19239 1.70012 A12 1.93342 0.00501 -0.00511 0.04384 0.01198 1.94540 A13 2.12785 -0.00539 -0.00015 -0.07824 -0.09783 2.03001 A14 2.15630 -0.00658 -0.00968 -0.07809 -0.11071 2.04560 A15 1.47459 0.01090 0.08338 0.06863 0.16835 1.64294 A16 1.69359 0.01406 0.09901 0.09036 0.20300 1.89660 A17 1.92412 0.01132 -0.00059 0.10463 0.10404 2.02816 A18 2.32153 -0.01748 -0.01119 -0.13414 -0.14533 2.17619 A19 2.03670 0.00616 0.01169 0.02981 0.04151 2.07821 A20 2.16966 -0.00281 0.00081 -0.02638 -0.02557 2.14409 A21 2.09111 0.00218 0.00162 0.01378 0.01540 2.10651 A22 2.02241 0.00063 -0.00243 0.01260 0.01017 2.03258 A23 3.67458 0.01081 0.07085 0.06243 0.12745 3.80203 A24 3.40801 0.01592 0.07827 0.11247 0.18034 3.58835 A25 1.97899 -0.00382 -0.12726 0.17747 0.04837 2.02736 A26 1.86331 -0.00435 -0.13844 0.16560 0.03946 1.90277 D1 3.14091 0.00069 0.00064 0.01226 0.01288 -3.12940 D2 0.04650 0.00026 0.00254 -0.00083 0.00172 0.04822 D3 0.00058 0.00079 0.00252 0.01132 0.01383 0.01441 D4 -3.09383 0.00035 0.00442 -0.00176 0.00267 -3.09116 D5 -0.60043 -0.01382 -0.07813 -0.13627 -0.19923 -0.79966 D6 2.94081 0.00601 -0.02520 0.18498 0.15129 3.09211 D7 0.96183 0.00982 0.10206 0.00751 0.10292 1.06475 D8 2.58618 -0.01418 -0.07654 -0.14773 -0.20912 2.37706 D9 -0.15576 0.00564 -0.02361 0.17352 0.14141 -0.01436 D10 -2.13475 0.00946 0.10365 -0.00395 0.09303 -2.04172 D11 -0.37537 -0.02097 -0.05341 -0.32517 -0.37597 -0.75134 D12 3.13534 -0.00103 -0.00256 -0.00830 -0.01096 3.12438 D13 -3.13633 0.00049 0.00155 -0.00040 0.00125 -3.13507 D14 0.37439 0.02043 0.05240 0.31647 0.36626 0.74065 D15 0.13028 -0.00661 0.01750 -0.18487 -0.15276 -0.02248 D16 -2.96458 -0.00687 0.02008 -0.19563 -0.16094 -3.12552 D17 -2.59460 0.01343 0.07401 0.14741 0.20737 -2.38723 D18 0.59373 0.01317 0.07659 0.13664 0.19919 0.79291 D19 2.15209 -0.00830 -0.10165 0.01306 -0.08914 2.06296 D20 -0.94277 -0.00857 -0.09907 0.00230 -0.09732 -1.04008 D21 -0.04773 -0.00027 -0.00298 0.00106 -0.00192 -0.04965 D22 3.09299 -0.00034 -0.00466 0.00211 -0.00255 3.09044 D23 -3.14025 -0.00060 -0.00002 -0.01140 -0.01142 3.13152 D24 0.00048 -0.00067 -0.00170 -0.01035 -0.01205 -0.01157 Item Value Threshold Converged? Maximum Force 0.025466 0.000450 NO RMS Force 0.010181 0.000300 NO Maximum Displacement 0.378126 0.001800 NO RMS Displacement 0.129856 0.001200 NO Predicted change in Energy=-4.794255D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.002389 -1.599772 0.098786 2 1 0 -6.659648 -2.627722 0.061314 3 1 0 -8.077218 -1.449727 0.125316 4 6 0 -6.176660 -0.568222 0.109994 5 1 0 -6.592122 0.440326 0.160211 6 6 0 -4.666427 -0.665088 0.013110 7 1 0 -4.199181 -1.414651 0.643378 8 6 0 -4.031461 0.675836 -0.014309 9 1 0 -4.572395 1.359477 -0.666385 10 6 0 -2.529752 0.700817 -0.086234 11 1 0 -2.030554 -0.271385 -0.090283 12 6 0 -1.795604 1.799829 -0.101463 13 1 0 -2.226425 2.794883 -0.107719 14 1 0 -0.711822 1.742074 -0.106980 15 1 0 -4.353839 1.189973 0.926922 16 1 0 -4.448196 -1.148433 -0.971893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084231 0.000000 3 H 1.085575 1.844254 0.000000 4 C 1.321382 2.115937 2.095091 0.000000 5 H 2.081849 3.070384 2.403961 1.091925 0.000000 6 C 2.517478 2.797711 3.501677 1.516435 2.225282 7 H 2.861613 2.804325 3.912644 2.216159 3.066032 8 C 3.744009 4.222154 4.572271 2.482944 2.577384 9 H 3.904807 4.558939 4.560943 2.625348 2.367994 10 C 5.033034 5.306315 5.953484 3.866381 4.078167 11 H 5.149709 5.196519 6.164180 4.161540 4.623546 12 C 6.221575 6.579409 7.075995 4.984579 4.992324 13 H 6.493495 7.006189 7.232067 5.192517 4.967397 14 H 7.126115 7.382417 8.030605 5.937087 6.028588 15 H 3.934883 4.543218 4.634019 2.661070 2.481880 16 H 2.806059 2.854178 3.803215 2.120074 2.898660 6 7 8 9 10 6 C 0.000000 7 H 1.085081 0.000000 8 C 1.483917 2.197912 0.000000 9 H 2.137620 3.090397 1.088659 0.000000 10 C 2.537902 2.791869 1.503638 2.223241 0.000000 11 H 2.667117 2.558956 2.215090 3.074501 1.092882 12 C 3.785573 4.082260 2.503999 2.867684 1.321753 13 H 4.235518 4.709150 2.785183 2.806434 2.116030 14 H 4.631172 4.763363 3.487901 3.919610 2.095117 15 H 2.091415 2.624573 1.119902 1.617135 2.143141 16 H 1.118695 1.655893 2.102045 2.529500 2.807943 11 12 13 14 15 11 H 0.000000 12 C 2.084527 0.000000 13 H 3.072567 1.084334 0.000000 14 H 2.406938 1.085334 1.844568 0.000000 15 H 2.927102 2.823839 2.858690 3.825972 0.000000 16 H 2.718720 4.060312 4.607907 4.802458 3.013726 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 -3.110381 -0.074973 -0.004467 2 1 0 -3.341707 -1.134219 0.001961 3 1 0 -3.956706 0.603974 -0.039666 4 6 0 -1.873660 0.389413 0.025835 5 1 0 -1.715106 1.469761 0.028684 6 6 0 -0.624095 -0.469653 0.012982 7 1 0 -0.628461 -1.320923 0.685827 8 6 0 0.608750 0.355828 -0.013195 9 1 0 0.516842 1.187074 -0.710161 10 6 0 1.912591 -0.393073 -0.004597 11 1 0 1.842956 -1.482727 0.042261 12 6 0 3.106182 0.174697 -0.007291 13 1 0 3.246547 1.248550 -0.061310 14 1 0 4.006770 -0.428573 0.047093 15 1 0 0.563811 1.007717 0.896311 16 1 0 -0.651272 -1.044064 -0.946597 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9687014 1.2912820 1.2325007 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 211.7002970947 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= 2.81D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.011364 0.001805 -0.001062 Ang= 1.32 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) = -234.592708645 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0095 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 -0.012545610 -0.005883975 0.001226657 2 1 0.001547919 -0.002438141 -0.000682603 3 1 -0.001389563 -0.001342936 0.000741860 4 6 0.011881673 0.002503308 0.005518210 5 1 0.000912529 -0.000592475 -0.000270086 6 6 -0.012262083 -0.025463817 -0.045495697 7 1 -0.000173701 0.004136644 0.020190460 8 6 -0.002356152 0.029527692 0.041934919 9 1 0.006388470 -0.003017630 -0.021629502 10 6 -0.009252280 -0.007293826 -0.004315673 11 1 -0.001085049 0.001117352 0.000222236 12 6 0.012176632 0.006714414 -0.001399470 13 1 -0.001744858 0.002202379 0.000556516 14 1 0.001350386 0.001432480 -0.000754359 15 1 0.010563888 -0.006920494 0.002153527 16 1 -0.004012202 0.005319026 0.002003008 ------------------------------------------------------------------- Cartesian Forces: Max 0.045495697 RMS 0.012427540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.028021066 RMS 0.006365882 Search for a local minimum. Step number 7 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.21D-02 DEPred=-4.79D-02 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 9.43D-01 DXNew= 4.0363D+00 2.8280D+00 Trust test= 8.78D-01 RLast= 9.43D-01 DXMaxT set to 2.83D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.01236 0.01247 0.01523 Eigenvalues --- 0.02646 0.02680 0.02681 0.02681 0.02682 Eigenvalues --- 0.02956 0.05020 0.05641 0.06964 0.09858 Eigenvalues --- 0.11872 0.12921 0.15104 0.15971 0.15994 Eigenvalues --- 0.16000 0.16000 0.16596 0.18748 0.19828 Eigenvalues --- 0.20631 0.22004 0.27038 0.28546 0.34406 Eigenvalues --- 0.36480 0.37202 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37544 0.42372 Eigenvalues --- 0.52583 0.53934 RFO step: Lambda=-1.60115847D-02 EMin= 2.32052067D-03 Quartic linear search produced a step of 0.34911. Iteration 1 RMS(Cart)= 0.08510118 RMS(Int)= 0.00906994 Iteration 2 RMS(Cart)= 0.01018926 RMS(Int)= 0.00601303 Iteration 3 RMS(Cart)= 0.00014642 RMS(Int)= 0.00601237 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.00601237 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00601237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04890 0.00282 -0.00265 0.01019 0.00754 2.05644 R2 2.05144 0.00121 0.00055 0.00395 0.00450 2.05594 R3 2.49705 0.01527 0.00656 0.03379 0.04035 2.53740 R4 2.06344 -0.00091 -0.00437 0.00172 -0.00266 2.06078 R5 2.86565 -0.00048 -0.00948 -0.00902 -0.01850 2.84715 R6 2.05051 0.00879 -0.01755 0.04217 0.02462 2.07512 R7 2.80420 0.02802 0.00372 0.08658 0.09029 2.89449 R8 2.11403 -0.00484 -0.02387 0.01224 -0.01163 2.10240 R9 2.05727 0.00789 -0.01665 0.03866 0.02202 2.07928 R10 2.84146 0.00179 -0.01278 0.00122 -0.01156 2.82990 R11 2.11631 -0.00441 -0.02289 0.01360 -0.00929 2.10702 R12 2.06525 -0.00149 -0.00465 -0.00027 -0.00492 2.06032 R13 2.49775 0.01517 0.00669 0.03324 0.03993 2.53768 R14 2.04909 0.00271 -0.00267 0.00976 0.00709 2.05619 R15 2.05098 0.00128 0.00050 0.00424 0.00473 2.05572 A1 2.03183 -0.00055 0.00348 -0.00256 0.00090 2.03273 A2 2.14467 -0.00199 -0.00862 -0.00607 -0.01471 2.12996 A3 2.10668 0.00253 0.00515 0.00864 0.01378 2.12046 A4 2.07565 -0.00118 0.01457 -0.02334 -0.00878 2.06687 A5 2.17966 0.00367 -0.05014 0.06789 0.01775 2.19741 A6 2.02736 -0.00246 0.03566 -0.04478 -0.00912 2.01824 A7 2.02179 -0.00688 -0.04311 -0.01741 -0.07698 1.94482 A8 1.94938 0.00953 -0.01793 0.04292 0.01540 1.96478 A9 1.85264 -0.00551 0.06243 -0.03702 0.03134 1.88399 A10 2.03835 -0.00871 -0.01014 -0.09868 -0.12758 1.91076 A11 1.70012 0.01084 0.06717 0.09985 0.17155 1.87167 A12 1.94540 -0.00370 0.00418 -0.05406 -0.06724 1.87816 A13 2.03001 0.00334 -0.03415 0.00585 -0.04340 1.98662 A14 2.04560 -0.00616 -0.03865 -0.02660 -0.08411 1.96148 A15 1.64294 0.01077 0.05877 0.12649 0.19389 1.83683 A16 1.89660 -0.00473 0.07087 -0.05496 0.01713 1.91373 A17 2.02816 -0.00253 0.03632 -0.04533 -0.00901 2.01915 A18 2.17619 0.00414 -0.05074 0.07020 0.01946 2.19565 A19 2.07821 -0.00159 0.01449 -0.02498 -0.01049 2.06772 A20 2.14409 -0.00203 -0.00893 -0.00634 -0.01528 2.12881 A21 2.10651 0.00256 0.00538 0.00861 0.01397 2.12048 A22 2.03258 -0.00053 0.00355 -0.00225 0.00128 2.03387 A23 3.80203 0.00402 0.04449 0.00590 0.04674 3.84877 A24 3.58835 0.00707 0.06296 0.07244 0.12664 3.71499 A25 2.02736 0.00377 0.01689 0.03503 0.05056 2.07792 A26 1.90277 0.00710 0.01378 0.08258 0.09780 2.00058 D1 -3.12940 -0.00017 0.00450 -0.01781 -0.01331 3.14048 D2 0.04822 -0.00082 0.00060 -0.00871 -0.00810 0.04012 D3 0.01441 -0.00033 0.00483 -0.02899 -0.02417 -0.00976 D4 -3.09116 -0.00099 0.00093 -0.01989 -0.01896 -3.11012 D5 -0.79966 -0.00508 -0.06955 -0.00053 -0.06364 -0.86330 D6 3.09211 0.00531 0.05282 0.12437 0.17329 -3.01779 D7 1.06475 0.00155 0.03593 0.08934 0.12273 1.18747 D8 2.37706 -0.00574 -0.07301 0.00802 -0.05854 2.31852 D9 -0.01436 0.00466 0.04937 0.13292 0.17838 0.16403 D10 -2.04172 0.00089 0.03248 0.09789 0.12782 -1.91390 D11 -0.75134 -0.00978 -0.13125 -0.08527 -0.20961 -0.96095 D12 3.12438 0.00059 -0.00383 0.01387 0.01209 3.13647 D13 -3.13507 -0.00024 0.00044 0.00240 0.00079 -3.13429 D14 0.74065 0.01013 0.12787 0.10154 0.22248 0.96314 D15 -0.02248 -0.00395 -0.05333 -0.11593 -0.16049 -0.18297 D16 -3.12552 -0.00465 -0.05619 -0.11166 -0.15908 2.99858 D17 -2.38723 0.00566 0.07239 -0.00047 0.06357 -2.32366 D18 0.79291 0.00496 0.06954 0.00379 0.06498 0.85789 D19 2.06296 -0.00159 -0.03112 -0.10830 -0.13983 1.92312 D20 -1.04008 -0.00229 -0.03397 -0.10404 -0.13843 -1.17851 D21 -0.04965 0.00084 -0.00067 0.01054 0.00987 -0.03978 D22 3.09044 0.00100 -0.00089 0.02075 0.01986 3.11030 D23 3.13152 0.00013 -0.00399 0.01525 0.01127 -3.14040 D24 -0.01157 0.00029 -0.00421 0.02546 0.02125 0.00968 Item Value Threshold Converged? Maximum Force 0.028021 0.000450 NO RMS Force 0.006366 0.000300 NO Maximum Displacement 0.245591 0.001800 NO RMS Displacement 0.085782 0.001200 NO Predicted change in Energy=-1.422849D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.015956 -1.652324 0.115211 2 1 0 -6.642155 -2.674327 0.112500 3 1 0 -8.095421 -1.531003 0.175884 4 6 0 -6.193196 -0.592796 0.056842 5 1 0 -6.631579 0.405715 0.062116 6 6 0 -4.692580 -0.645251 -0.067199 7 1 0 -4.252757 -1.330004 0.670032 8 6 0 -4.042911 0.735357 0.066779 9 1 0 -4.509946 1.396757 -0.678278 10 6 0 -2.549735 0.714704 -0.045330 11 1 0 -2.088124 -0.272883 -0.028249 12 6 0 -1.752500 1.792818 -0.118921 13 1 0 -2.152161 2.804660 -0.138415 14 1 0 -0.670114 1.696808 -0.170062 15 1 0 -4.338790 1.154100 1.056883 16 1 0 -4.445764 -1.044119 -1.076027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088221 0.000000 3 H 1.087954 1.850186 0.000000 4 C 1.342737 2.130126 2.124351 0.000000 5 H 2.094299 3.080472 2.430360 1.090519 0.000000 6 C 2.538807 2.819625 3.524624 1.506647 2.209292 7 H 2.836721 2.797726 3.879517 2.164436 3.006839 8 C 3.813445 4.287670 4.644474 2.527413 2.609577 9 H 4.025743 4.663194 4.707123 2.707776 2.455947 10 C 5.057244 5.315858 5.987217 3.872311 4.094932 11 H 5.119274 5.150335 6.141022 4.118397 4.594741 12 C 6.295061 6.627042 7.167102 5.043989 5.075653 13 H 6.601934 7.088181 7.363362 5.283066 5.085306 14 H 7.181070 7.406209 8.103926 5.983159 6.104088 15 H 3.991237 4.566640 4.700874 2.736886 2.608932 16 H 2.897386 2.982333 3.889002 2.130869 2.859227 6 7 8 9 10 6 C 0.000000 7 H 1.098108 0.000000 8 C 1.531699 2.161867 0.000000 9 H 2.139292 3.052755 1.100310 0.000000 10 C 2.538058 2.755514 1.497520 2.169849 0.000000 11 H 2.631229 2.508134 2.201538 3.012550 1.090277 12 C 3.819808 4.077469 2.529563 2.841347 1.342882 13 H 4.284937 4.707604 2.810525 2.798713 2.129471 14 H 4.655755 4.764733 3.515144 3.884922 2.124397 15 H 2.150905 2.515518 1.114987 1.760386 2.146779 16 H 1.112541 1.779804 2.152866 2.473904 2.784011 11 12 13 14 15 11 H 0.000000 12 C 2.094752 0.000000 13 H 3.080180 1.088087 0.000000 14 H 2.431161 1.087838 1.850622 0.000000 15 H 2.877375 2.911937 2.989052 3.906291 0.000000 16 H 2.692788 4.027150 4.577426 4.752787 3.064786 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 -3.146304 -0.102294 0.023256 2 1 0 -3.353467 -1.169505 0.071918 3 1 0 -4.009705 0.559659 0.021585 4 6 0 -1.893533 0.378749 -0.022623 5 1 0 -1.753858 1.459180 -0.071513 6 6 0 -0.632110 -0.444128 -0.063455 7 1 0 -0.631542 -1.216577 0.717035 8 6 0 0.632205 0.411147 0.063485 9 1 0 0.596533 1.177166 -0.725580 10 6 0 1.903298 -0.380036 0.033192 11 1 0 1.788455 -1.461845 0.105321 12 6 0 3.144275 0.129215 -0.029830 13 1 0 3.324740 1.199819 -0.101746 14 1 0 4.022940 -0.512055 -0.019256 15 1 0 0.564454 0.975198 1.022888 16 1 0 -0.595532 -0.966959 -1.044810 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0221359 1.2645943 1.2121094 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 210.0390659203 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= 2.89D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000761 0.000549 0.000996 Ang= -0.16 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) = -234.604205631 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 0.005789511 0.008575616 0.001141524 2 1 0.000291547 -0.000096389 -0.000189293 3 1 0.001042573 -0.000026743 -0.000008610 4 6 -0.009884747 -0.008889065 0.001074506 5 1 -0.000996452 0.000280547 0.000037396 6 6 0.003078892 -0.002814205 -0.011261772 7 1 -0.001141279 -0.001651926 -0.001032703 8 6 -0.013033109 0.004559494 0.010836960 9 1 0.004089789 0.001841576 0.000234424 10 6 0.012375655 0.009187299 -0.000684948 11 1 0.001093054 -0.000357312 -0.000035255 12 6 -0.005317449 -0.008879602 -0.001026008 13 1 -0.000243201 0.000160971 0.000187970 14 1 -0.000995027 0.000055047 -0.000018412 15 1 0.002884793 -0.002074303 -0.007054200 16 1 0.000965450 0.000128996 0.007798422 ------------------------------------------------------------------- Cartesian Forces: Max 0.013033109 RMS 0.005080428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010998366 RMS 0.002786352 Search for a local minimum. Step number 8 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.15D-02 DEPred=-1.42D-02 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 6.67D-01 DXNew= 4.7560D+00 1.9999D+00 Trust test= 8.08D-01 RLast= 6.67D-01 DXMaxT set to 2.83D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00262 0.01239 0.01247 0.01741 Eigenvalues --- 0.02675 0.02681 0.02682 0.02682 0.02688 Eigenvalues --- 0.03272 0.05380 0.06152 0.07145 0.10117 Eigenvalues --- 0.11525 0.12487 0.15016 0.15974 0.15993 Eigenvalues --- 0.16000 0.16000 0.16606 0.18739 0.20027 Eigenvalues --- 0.20643 0.22004 0.26351 0.28514 0.34067 Eigenvalues --- 0.36274 0.37220 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37252 0.37465 0.43885 Eigenvalues --- 0.53356 0.53934 RFO step: Lambda=-2.70441572D-03 EMin= 2.36840224D-03 Quartic linear search produced a step of 0.01810. Iteration 1 RMS(Cart)= 0.03977764 RMS(Int)= 0.00099110 Iteration 2 RMS(Cart)= 0.00167189 RMS(Int)= 0.00030377 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00030377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05644 0.00019 0.00014 0.00012 0.00026 2.05670 R2 2.05594 -0.00103 0.00008 -0.00255 -0.00247 2.05346 R3 2.53740 -0.01100 0.00073 -0.02305 -0.02232 2.51508 R4 2.06078 0.00066 -0.00005 0.00009 0.00004 2.06082 R5 2.84715 0.00392 -0.00033 0.02092 0.02059 2.86774 R6 2.07512 -0.00012 0.00045 -0.00216 -0.00171 2.07341 R7 2.89449 0.00461 0.00163 0.00296 0.00459 2.89909 R8 2.10240 -0.00690 -0.00021 -0.02779 -0.02800 2.07440 R9 2.07928 -0.00079 0.00040 -0.00396 -0.00356 2.07572 R10 2.82990 0.00702 -0.00021 0.03285 0.03264 2.86254 R11 2.10702 -0.00781 -0.00017 -0.03045 -0.03062 2.07640 R12 2.06032 0.00079 -0.00009 0.00047 0.00039 2.06071 R13 2.53768 -0.01081 0.00072 -0.02219 -0.02147 2.51621 R14 2.05619 0.00023 0.00013 0.00030 0.00042 2.05661 R15 2.05572 -0.00099 0.00009 -0.00246 -0.00237 2.05334 A1 2.03273 0.00023 0.00002 0.00174 0.00176 2.03449 A2 2.12996 -0.00027 -0.00027 -0.00551 -0.00578 2.12418 A3 2.12046 0.00004 0.00025 0.00381 0.00406 2.12451 A4 2.06687 -0.00015 -0.00016 0.00323 0.00272 2.06958 A5 2.19741 -0.00131 0.00032 -0.02000 -0.02004 2.17737 A6 2.01824 0.00148 -0.00017 0.01847 0.01795 2.03619 A7 1.94482 -0.00139 -0.00139 -0.03654 -0.03816 1.90666 A8 1.96478 -0.00004 0.00028 0.00230 0.00226 1.96704 A9 1.88399 0.00218 0.00057 0.04649 0.04735 1.93134 A10 1.91076 0.00087 -0.00231 -0.00545 -0.00826 1.90250 A11 1.87167 -0.00211 0.00310 -0.01699 -0.01332 1.85836 A12 1.87816 0.00232 -0.00122 0.01458 0.01247 1.89063 A13 1.98662 -0.00054 -0.00079 -0.01571 -0.01702 1.96960 A14 1.96148 -0.00276 -0.00152 -0.04762 -0.04974 1.91174 A15 1.83683 -0.00060 0.00351 0.01095 0.01475 1.85158 A16 1.91373 0.00059 0.00031 0.01513 0.01546 1.92919 A17 2.01915 0.00127 -0.00016 0.01762 0.01708 2.03623 A18 2.19565 -0.00081 0.00035 -0.01708 -0.01710 2.17856 A19 2.06772 -0.00044 -0.00019 0.00118 0.00062 2.06834 A20 2.12881 -0.00021 -0.00028 -0.00516 -0.00544 2.12337 A21 2.12048 0.00007 0.00025 0.00419 0.00443 2.12492 A22 2.03387 0.00014 0.00002 0.00101 0.00103 2.03490 A23 3.84877 0.00214 0.00085 0.04880 0.04962 3.89839 A24 3.71499 0.00173 0.00229 0.02552 0.02722 3.74220 A25 2.07792 0.00197 0.00092 0.04617 0.04714 2.12506 A26 2.00058 0.00205 0.00177 0.04311 0.04506 2.04564 D1 3.14048 0.00015 -0.00024 0.01866 0.01831 -3.12440 D2 0.04012 -0.00047 -0.00015 -0.03403 -0.03407 0.00605 D3 -0.00976 0.00026 -0.00044 0.02463 0.02408 0.01432 D4 -3.11012 -0.00036 -0.00034 -0.02807 -0.02830 -3.13842 D5 -0.86330 0.00143 -0.00115 0.05439 0.05367 -0.80963 D6 -3.01779 0.00137 0.00314 0.08751 0.09057 -2.92722 D7 1.18747 -0.00060 0.00222 0.04134 0.04343 1.23090 D8 2.31852 0.00086 -0.00106 0.00327 0.00249 2.32101 D9 0.16403 0.00079 0.00323 0.03640 0.03940 0.20342 D10 -1.91390 -0.00117 0.00231 -0.00978 -0.00774 -1.92164 D11 -0.96095 -0.00158 -0.00379 -0.05080 -0.05462 -1.01557 D12 3.13647 0.00061 0.00022 0.01088 0.01139 -3.13532 D13 -3.13429 -0.00040 0.00001 -0.00095 -0.00123 -3.13552 D14 0.96314 0.00179 0.00403 0.06073 0.06478 1.02792 D15 -0.18297 -0.00049 -0.00290 -0.03253 -0.03463 -0.21760 D16 2.99858 -0.00108 -0.00288 -0.08453 -0.08677 2.91181 D17 -2.32366 -0.00100 0.00115 -0.00236 -0.00168 -2.32534 D18 0.85789 -0.00159 0.00118 -0.05437 -0.05383 0.80406 D19 1.92312 0.00104 -0.00253 0.00326 0.00065 1.92377 D20 -1.17851 0.00045 -0.00251 -0.04874 -0.05150 -1.23001 D21 -0.03978 0.00048 0.00018 0.03483 0.03488 -0.00489 D22 3.11030 0.00038 0.00036 0.02931 0.02954 3.13985 D23 -3.14040 -0.00016 0.00020 -0.01881 -0.01848 3.12431 D24 0.00968 -0.00026 0.00038 -0.02433 -0.02382 -0.01414 Item Value Threshold Converged? Maximum Force 0.010998 0.000450 NO RMS Force 0.002786 0.000300 NO Maximum Displacement 0.100732 0.001800 NO RMS Displacement 0.040056 0.001200 NO Predicted change in Energy=-1.435762D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.003060 -1.651096 0.119092 2 1 0 -6.597557 -2.661021 0.131058 3 1 0 -8.083199 -1.560135 0.195431 4 6 0 -6.216030 -0.582456 0.019325 5 1 0 -6.675513 0.406518 0.028596 6 6 0 -4.703511 -0.629634 -0.094666 7 1 0 -4.306062 -1.326914 0.653456 8 6 0 -4.051397 0.744313 0.106755 9 1 0 -4.461394 1.434438 -0.643022 10 6 0 -2.542080 0.702579 -0.014951 11 1 0 -2.078234 -0.284333 -0.015664 12 6 0 -1.758874 1.772948 -0.132612 13 1 0 -2.168556 2.780981 -0.153881 14 1 0 -0.679010 1.684972 -0.215167 15 1 0 -4.348192 1.146471 1.085278 16 1 0 -4.401023 -1.019418 -1.075261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088358 0.000000 3 H 1.086647 1.850196 0.000000 4 C 1.330925 2.116242 2.114992 0.000000 5 H 2.085486 3.070239 2.424281 1.090541 0.000000 6 C 2.525272 2.786555 3.517424 1.517541 2.231052 7 H 2.768472 2.702534 3.811947 2.145768 3.001589 8 C 3.801375 4.252037 4.644757 2.540393 2.646922 9 H 4.069571 4.683500 4.773672 2.754145 2.531800 10 C 5.045602 5.270865 5.989001 3.892351 4.144251 11 H 5.112740 5.108272 6.142624 4.148669 4.649108 12 C 6.268088 6.568292 7.156406 5.043536 5.105532 13 H 6.564316 7.022294 7.345087 5.265429 5.097453 14 H 7.157841 7.350967 8.094524 5.987888 6.136115 15 H 3.975956 4.524066 4.697640 2.759396 2.660927 16 H 2.931910 2.995801 3.932614 2.164094 2.902602 6 7 8 9 10 6 C 0.000000 7 H 1.097201 0.000000 8 C 1.534130 2.157248 0.000000 9 H 2.149351 3.054513 1.098424 0.000000 10 C 2.540262 2.770783 1.514791 2.147989 0.000000 11 H 2.649067 2.549100 2.228558 3.004530 1.090481 12 C 3.800623 4.088424 2.524094 2.771051 1.331520 13 H 4.249917 4.700587 2.785863 2.703616 2.116264 14 H 4.644193 4.793899 3.515887 3.814741 2.115706 15 H 2.161728 2.511151 1.098784 1.755779 2.160922 16 H 1.097724 1.758418 2.151778 2.492366 2.746853 11 12 13 14 15 11 H 0.000000 12 C 2.085204 0.000000 13 H 3.069757 1.088311 0.000000 14 H 2.424003 1.086582 1.850334 0.000000 15 H 2.900341 2.929214 2.992982 3.929889 0.000000 16 H 2.656773 3.958137 4.502875 4.680477 3.059706 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 -3.131977 -0.119401 0.033422 2 1 0 -3.302748 -1.192242 0.099537 3 1 0 -4.014075 0.515000 0.048932 4 6 0 -1.905553 0.389328 -0.058449 5 1 0 -1.792461 1.472965 -0.105581 6 6 0 -0.628990 -0.430632 -0.089826 7 1 0 -0.667884 -1.190691 0.700522 8 6 0 0.629518 0.425502 0.101868 9 1 0 0.654027 1.185747 -0.690572 10 6 0 1.906356 -0.388577 0.062444 11 1 0 1.797813 -1.472204 0.118284 12 6 0 3.130914 0.122605 -0.047546 13 1 0 3.297402 1.195449 -0.123108 14 1 0 4.014490 -0.509437 -0.069370 15 1 0 0.552522 0.976007 1.049676 16 1 0 -0.540698 -0.973549 -1.039797 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6339228 1.2697151 1.2167343 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 210.2141710822 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= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000452 0.000506 -0.000749 Ang= 0.12 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) = -234.605340449 A.U. after 11 cycles NFock= 11 Conv=0.85D-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 -0.001752967 -0.001608558 0.000745918 2 1 -0.000319825 -0.000441768 -0.000133690 3 1 -0.000072210 -0.000250130 -0.000010330 4 6 0.003310363 -0.000428129 -0.000373513 5 1 0.000470413 0.000718588 -0.001363506 6 6 -0.002885704 0.002661485 0.003162077 7 1 0.000616568 -0.001804341 -0.000555980 8 6 0.000904012 -0.001286690 -0.002763312 9 1 0.000437104 0.001771871 0.000823274 10 6 -0.001690524 0.000774855 -0.000155108 11 1 -0.000446406 -0.000790900 0.001404677 12 6 0.001237860 0.001157001 -0.000698040 13 1 0.000353382 0.000499641 0.000085364 14 1 0.000086246 0.000224759 0.000076744 15 1 0.000610505 -0.000251788 0.000897417 16 1 -0.000858818 -0.000945896 -0.001141992 ------------------------------------------------------------------- Cartesian Forces: Max 0.003310363 RMS 0.001276483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003160246 RMS 0.000961516 Search for a local minimum. Step number 9 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -1.13D-03 DEPred=-1.44D-03 R= 7.90D-01 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 4.7560D+00 7.4986D-01 Trust test= 7.90D-01 RLast= 2.50D-01 DXMaxT set to 2.83D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00237 0.01235 0.01332 0.01818 Eigenvalues --- 0.02675 0.02681 0.02682 0.02682 0.02694 Eigenvalues --- 0.04350 0.05230 0.06433 0.07017 0.09701 Eigenvalues --- 0.11564 0.12326 0.15158 0.15971 0.15999 Eigenvalues --- 0.16000 0.16000 0.16665 0.19046 0.20251 Eigenvalues --- 0.20688 0.22003 0.25930 0.28398 0.33660 Eigenvalues --- 0.36531 0.37191 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37267 0.37517 0.45300 Eigenvalues --- 0.53858 0.54928 RFO step: Lambda=-1.23459865D-03 EMin= 2.24162670D-03 Quartic linear search produced a step of -0.14081. Iteration 1 RMS(Cart)= 0.07941401 RMS(Int)= 0.00247819 Iteration 2 RMS(Cart)= 0.00328190 RMS(Int)= 0.00008735 Iteration 3 RMS(Cart)= 0.00000449 RMS(Int)= 0.00008725 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05670 0.00029 -0.00004 0.00427 0.00423 2.06093 R2 2.05346 0.00005 0.00035 0.00032 0.00067 2.05413 R3 2.51508 0.00316 0.00314 0.00204 0.00518 2.52026 R4 2.06082 0.00044 -0.00001 0.00280 0.00280 2.06362 R5 2.86774 -0.00178 -0.00290 -0.00303 -0.00593 2.86181 R6 2.07341 0.00099 0.00024 0.00758 0.00782 2.08123 R7 2.89909 0.00247 -0.00065 0.01534 0.01470 2.91378 R8 2.07440 0.00112 0.00394 -0.00199 0.00195 2.07635 R9 2.07572 0.00039 0.00050 0.00506 0.00556 2.08128 R10 2.86254 -0.00056 -0.00460 0.00660 0.00200 2.86454 R11 2.07640 0.00054 0.00431 -0.00477 -0.00046 2.07594 R12 2.06071 0.00053 -0.00005 0.00329 0.00324 2.06395 R13 2.51621 0.00255 0.00302 0.00185 0.00487 2.52108 R14 2.05661 0.00033 -0.00006 0.00444 0.00438 2.06099 R15 2.05334 0.00006 0.00033 0.00035 0.00068 2.05403 A1 2.03449 -0.00048 -0.00025 -0.00612 -0.00637 2.02812 A2 2.12418 0.00044 0.00081 0.00498 0.00578 2.12996 A3 2.12451 0.00004 -0.00057 0.00116 0.00058 2.12510 A4 2.06958 0.00013 -0.00038 0.00215 0.00182 2.07140 A5 2.17737 0.00148 0.00282 0.01197 0.01484 2.19220 A6 2.03619 -0.00160 -0.00253 -0.01413 -0.01662 2.01957 A7 1.90666 -0.00004 0.00537 -0.00980 -0.00458 1.90208 A8 1.96704 0.00136 -0.00032 0.01490 0.01462 1.98166 A9 1.93134 -0.00199 -0.00667 -0.00705 -0.01381 1.91754 A10 1.90250 0.00008 0.00116 0.00566 0.00680 1.90930 A11 1.85836 -0.00019 0.00187 -0.02110 -0.01953 1.83882 A12 1.89063 0.00080 -0.00176 0.02567 0.02393 1.91456 A13 1.96960 0.00123 0.00240 0.01210 0.01440 1.98399 A14 1.91174 -0.00044 0.00700 -0.01243 -0.00573 1.90601 A15 1.85158 -0.00005 -0.00208 -0.00140 -0.00348 1.84810 A16 1.92919 -0.00128 -0.00218 -0.00929 -0.01145 1.91774 A17 2.03623 -0.00159 -0.00241 -0.01482 -0.01718 2.01904 A18 2.17856 0.00141 0.00241 0.01283 0.01528 2.19384 A19 2.06834 0.00019 -0.00009 0.00201 0.00196 2.07030 A20 2.12337 0.00054 0.00077 0.00577 0.00652 2.12989 A21 2.12492 -0.00004 -0.00062 0.00081 0.00018 2.12510 A22 2.03490 -0.00050 -0.00015 -0.00656 -0.00671 2.02819 A23 3.89839 -0.00063 -0.00699 0.00785 0.00081 3.89920 A24 3.74220 0.00076 -0.00383 0.02427 0.02045 3.76266 A25 2.12506 0.00043 -0.00664 0.02548 0.01878 2.14384 A26 2.04564 0.00001 -0.00635 -0.00523 -0.01157 2.03407 D1 -3.12440 -0.00032 -0.00258 -0.00505 -0.00763 -3.13203 D2 0.00605 0.00001 0.00480 -0.00644 -0.00165 0.00440 D3 0.01432 -0.00015 -0.00339 0.00381 0.00042 0.01473 D4 -3.13842 0.00018 0.00399 0.00242 0.00640 -3.13201 D5 -0.80963 0.00110 -0.00756 0.16764 0.15996 -0.64967 D6 -2.92722 0.00012 -0.01275 0.15745 0.14472 -2.78250 D7 1.23090 -0.00032 -0.00612 0.13197 0.12594 1.35685 D8 2.32101 0.00143 -0.00035 0.16636 0.16589 2.48690 D9 0.20342 0.00046 -0.00555 0.15617 0.15065 0.35408 D10 -1.92164 0.00002 0.00109 0.13069 0.13188 -1.78976 D11 -1.01557 0.00083 0.00769 0.00607 0.01394 -1.00163 D12 -3.13532 0.00003 -0.00160 -0.00393 -0.00573 -3.14105 D13 -3.13552 -0.00007 0.00017 0.00471 0.00507 -3.13044 D14 1.02792 -0.00088 -0.00912 -0.00529 -0.01460 1.01332 D15 -0.21760 0.00000 0.00488 -0.13783 -0.13307 -0.35066 D16 2.91181 0.00039 0.01222 -0.13567 -0.12358 2.78823 D17 -2.32534 -0.00153 0.00024 -0.16979 -0.16944 -2.49478 D18 0.80406 -0.00114 0.00758 -0.16764 -0.15995 0.64411 D19 1.92377 -0.00047 -0.00009 -0.15526 -0.15534 1.76843 D20 -1.23001 -0.00008 0.00725 -0.15310 -0.14585 -1.37586 D21 -0.00489 -0.00007 -0.00491 0.00398 -0.00094 -0.00583 D22 3.13985 -0.00027 -0.00416 -0.00548 -0.00965 3.13020 D23 3.12431 0.00031 0.00260 0.00607 0.00868 3.13299 D24 -0.01414 0.00012 0.00335 -0.00339 -0.00003 -0.01416 Item Value Threshold Converged? Maximum Force 0.003160 0.000450 NO RMS Force 0.000962 0.000300 NO Maximum Displacement 0.253251 0.001800 NO RMS Displacement 0.079352 0.001200 NO Predicted change in Energy=-8.212102D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.006516 -1.654773 0.156550 2 1 0 -6.602232 -2.663578 0.247495 3 1 0 -8.087641 -1.563215 0.222545 4 6 0 -6.222206 -0.592506 -0.030835 5 1 0 -6.684770 0.393893 -0.105419 6 6 0 -4.712545 -0.620761 -0.147215 7 1 0 -4.313871 -1.377418 0.546675 8 6 0 -4.047048 0.739856 0.141418 9 1 0 -4.450696 1.503008 -0.542447 10 6 0 -2.535874 0.715181 0.025034 11 1 0 -2.071700 -0.270920 0.096010 12 6 0 -1.751560 1.779128 -0.155759 13 1 0 -2.156295 2.788190 -0.242113 14 1 0 -0.670323 1.688489 -0.220245 15 1 0 -4.338731 1.057063 1.151910 16 1 0 -4.421682 -0.963422 -1.149838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090598 0.000000 3 H 1.087000 1.848745 0.000000 4 C 1.333667 2.123965 2.118095 0.000000 5 H 2.090259 3.078878 2.430202 1.092022 0.000000 6 C 2.534513 2.810661 3.523665 1.514404 2.218319 7 H 2.734860 2.642028 3.792218 2.142742 3.030499 8 C 3.806958 4.257180 4.651571 2.556594 2.671740 9 H 4.122183 4.755371 4.818122 2.791267 2.532235 10 C 5.061682 5.291576 6.004350 3.911804 4.163362 11 H 5.125536 5.125766 6.154476 4.164877 4.665079 12 C 6.285203 6.590088 7.173583 5.062304 5.124252 13 H 6.589650 7.051797 7.370990 5.292010 5.124297 14 H 7.174031 7.372029 8.110872 6.005183 6.153270 15 H 3.932159 4.447985 4.667323 2.769015 2.743095 16 H 2.977580 3.098043 3.960106 2.152123 2.838077 6 7 8 9 10 6 C 0.000000 7 H 1.101341 0.000000 8 C 1.541907 2.172160 0.000000 9 H 2.176044 3.082493 1.101365 0.000000 10 C 2.559748 2.795060 1.515850 2.146917 0.000000 11 H 2.674997 2.540624 2.219398 3.035469 1.092195 12 C 3.811426 4.125849 2.537255 2.740640 1.334097 13 H 4.261967 4.757059 2.813843 2.646917 2.124338 14 H 4.655913 4.823215 3.526042 3.798610 2.118435 15 H 2.154659 2.508710 1.098541 1.755634 2.153376 16 H 1.098759 1.749620 2.169988 2.540284 2.784655 11 12 13 14 15 11 H 0.000000 12 C 2.090113 0.000000 13 H 3.078902 1.090630 0.000000 14 H 2.429642 1.086944 1.848765 0.000000 15 H 2.831588 2.987445 3.114984 3.967206 0.000000 16 H 2.748473 3.954658 4.475548 4.687160 3.063867 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 -3.138516 -0.119741 0.068069 2 1 0 -3.312844 -1.190857 0.176348 3 1 0 -4.020398 0.515188 0.094863 4 6 0 -1.914755 0.385056 -0.093970 5 1 0 -1.802390 1.467209 -0.187931 6 6 0 -0.631430 -0.416608 -0.155874 7 1 0 -0.698762 -1.255915 0.554043 8 6 0 0.629736 0.415095 0.152678 9 1 0 0.695844 1.262738 -0.547419 10 6 0 1.916198 -0.384274 0.090813 11 1 0 1.805472 -1.467074 0.181226 12 6 0 3.140630 0.122100 -0.064643 13 1 0 3.314569 1.193764 -0.168350 14 1 0 4.023037 -0.512065 -0.089927 15 1 0 0.512883 0.858095 1.151122 16 1 0 -0.528589 -0.880860 -1.146411 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3754025 1.2593984 1.2104833 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 209.6263016725 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= 3.13D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 -0.016558 0.000427 0.000061 Ang= -1.90 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) = -234.606474971 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000842328 -0.000931714 0.000460422 2 1 -0.000138543 0.001267975 0.000151025 3 1 0.000257219 0.000257866 -0.000216275 4 6 0.000970891 0.001873063 0.000595680 5 1 -0.000431279 -0.000514669 -0.001304552 6 6 0.001073937 -0.001743085 0.002067392 7 1 0.000154459 0.001139030 -0.001178655 8 6 -0.000357223 0.000167969 -0.002040555 9 1 -0.000044252 -0.001160793 0.001511565 10 6 -0.001386129 -0.001688906 -0.000613879 11 1 0.000282182 0.000571514 0.001278095 12 6 -0.001461260 0.000697288 -0.000402612 13 1 0.000153640 -0.001289990 -0.000162973 14 1 -0.000240088 -0.000295636 0.000179762 15 1 0.000320085 0.000291146 0.001380365 16 1 0.000004033 0.001358941 -0.001704806 ------------------------------------------------------------------- Cartesian Forces: Max 0.002067392 RMS 0.001004353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003356078 RMS 0.000987334 Search for a local minimum. Step number 10 out of a maximum of 75 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 9 10 DE= -1.13D-03 DEPred=-8.21D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-01 DXNew= 4.7560D+00 1.5524D+00 Trust test= 1.38D+00 RLast= 5.17D-01 DXMaxT set to 2.83D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00027 0.00237 0.01246 0.01288 0.02161 Eigenvalues --- 0.02681 0.02681 0.02681 0.02689 0.02698 Eigenvalues --- 0.04905 0.05440 0.06440 0.07249 0.09744 Eigenvalues --- 0.11596 0.12530 0.15320 0.15999 0.15999 Eigenvalues --- 0.16000 0.16066 0.16781 0.19699 0.20704 Eigenvalues --- 0.21292 0.22018 0.27950 0.29532 0.34284 Eigenvalues --- 0.37161 0.37220 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37249 0.37315 0.40366 0.51636 Eigenvalues --- 0.53938 0.77578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-3.48830684D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.41635 -2.41635 Iteration 1 RMS(Cart)= 0.17879408 RMS(Int)= 0.84159941 Iteration 2 RMS(Cart)= 0.11428161 RMS(Int)= 0.75468983 Iteration 3 RMS(Cart)= 0.11122494 RMS(Int)= 0.66855014 Iteration 4 RMS(Cart)= 0.11170534 RMS(Int)= 0.58258145 Iteration 5 RMS(Cart)= 0.11210923 RMS(Int)= 0.49666141 Iteration 6 RMS(Cart)= 0.11219318 RMS(Int)= 0.41076682 Iteration 7 RMS(Cart)= 0.11196445 RMS(Int)= 0.32490055 Iteration 8 RMS(Cart)= 0.11142539 RMS(Int)= 0.23908566 Iteration 9 RMS(Cart)= 0.11059654 RMS(Int)= 0.15340377 Iteration 10 RMS(Cart)= 0.10953394 RMS(Int)= 0.06835166 Iteration 11 RMS(Cart)= 0.08605879 RMS(Int)= 0.00727670 Iteration 12 RMS(Cart)= 0.00485588 RMS(Int)= 0.00638985 Iteration 13 RMS(Cart)= 0.00004371 RMS(Int)= 0.00638983 Iteration 14 RMS(Cart)= 0.00000088 RMS(Int)= 0.00638983 Iteration 1 RMS(Cart)= 0.16936871 RMS(Int)= 0.76423701 Iteration 2 RMS(Cart)= 0.11363944 RMS(Int)= 0.67741689 Iteration 3 RMS(Cart)= 0.11118336 RMS(Int)= 0.59129091 Iteration 4 RMS(Cart)= 0.11173400 RMS(Int)= 0.50532598 Iteration 5 RMS(Cart)= 0.11218509 RMS(Int)= 0.41940981 Iteration 6 RMS(Cart)= 0.11231718 RMS(Int)= 0.33352334 Iteration 7 RMS(Cart)= 0.11213326 RMS(Int)= 0.24767779 Iteration 8 RMS(Cart)= 0.11163407 RMS(Int)= 0.16192871 Iteration 9 RMS(Cart)= 0.11083977 RMS(Int)= 0.07659265 Iteration 10 RMS(Cart)= 0.09591957 RMS(Int)= 0.00727958 Iteration 11 RMS(Cart)= 0.00661668 RMS(Int)= 0.00548530 Iteration 12 RMS(Cart)= 0.00010312 RMS(Int)= 0.00548518 Iteration 13 RMS(Cart)= 0.00000168 RMS(Int)= 0.00548518 Iteration 14 RMS(Cart)= 0.00000003 RMS(Int)= 0.00548518 ITry= 2 IFail=0 DXMaxC= 2.99D+00 DCOld= 3.22D+00 DXMaxT= 2.83D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06093 -0.00121 0.01023 0.03235 0.03934 2.10027 R2 2.05413 -0.00025 0.00161 0.00612 0.00712 2.06125 R3 2.52026 -0.00098 0.01252 0.03230 0.04158 2.56185 R4 2.06362 -0.00019 0.00676 0.02314 0.02759 2.09121 R5 2.86181 -0.00149 -0.01433 -0.07676 -0.08341 2.77840 R6 2.08123 -0.00147 0.01890 0.06455 0.07700 2.15823 R7 2.91378 -0.00336 0.03551 0.11916 0.14275 3.05653 R8 2.07635 0.00113 0.00472 0.02374 0.02609 2.10244 R9 2.08128 -0.00173 0.01343 0.04222 0.05142 2.13270 R10 2.86454 -0.00264 0.00484 -0.01683 -0.01031 2.85423 R11 2.07594 0.00127 -0.00111 0.00351 0.00206 2.07800 R12 2.06395 -0.00031 0.00783 0.02601 0.03124 2.09519 R13 2.52108 -0.00156 0.01177 0.02979 0.03858 2.55966 R14 2.06099 -0.00123 0.01059 0.03346 0.04070 2.10170 R15 2.05403 -0.00023 0.00165 0.00633 0.00735 2.06138 A1 2.02812 0.00042 -0.01540 -0.05496 -0.06551 1.96260 A2 2.12996 -0.00023 0.01397 0.05061 0.05886 2.18883 A3 2.12510 -0.00019 0.00141 0.00411 0.00445 2.12955 A4 2.07140 0.00006 0.00439 0.02577 0.02700 2.09839 A5 2.19220 -0.00106 0.03586 0.12017 0.14353 2.33573 A6 2.01957 0.00099 -0.04015 -0.14572 -0.17173 1.84785 A7 1.90208 0.00107 -0.01106 -0.03808 -0.05808 1.84400 A8 1.98166 -0.00109 0.03533 0.12158 0.14201 2.12367 A9 1.91754 0.00031 -0.03336 -0.08392 -0.10949 1.80805 A10 1.90930 -0.00037 0.01644 0.06999 0.07279 1.98209 A11 1.83882 0.00031 -0.04720 -0.11058 -0.15963 1.67920 A12 1.91456 -0.00031 0.05783 0.14523 0.18996 2.10451 A13 1.98399 -0.00209 0.03479 0.08327 0.10031 2.08430 A14 1.90601 0.00150 -0.01384 -0.09525 -0.11955 1.78646 A15 1.84810 -0.00019 -0.00840 -0.05987 -0.07361 1.77449 A16 1.91774 -0.00032 -0.02767 -0.12871 -0.14787 1.76986 A17 2.01904 0.00107 -0.04152 -0.15200 -0.17906 1.83999 A18 2.19384 -0.00143 0.03692 0.12048 0.14451 2.33835 A19 2.07030 0.00036 0.00474 0.03167 0.03219 2.10249 A20 2.12989 -0.00020 0.01576 0.05749 0.06685 2.19674 A21 2.12510 -0.00024 0.00044 0.00032 0.00006 2.12516 A22 2.02819 0.00044 -0.01622 -0.05806 -0.06913 1.95905 A23 3.89920 -0.00078 0.00197 0.03766 0.03252 3.93172 A24 3.76266 -0.00050 0.04942 0.08536 0.11634 3.87900 A25 2.14384 -0.00069 0.04537 0.05457 0.09148 2.23532 A26 2.03407 0.00154 -0.02796 0.09435 0.05822 2.09229 D1 -3.13203 0.00009 -0.01845 -0.03532 -0.05174 3.09941 D2 0.00440 0.00042 -0.00398 0.01889 0.01456 0.01897 D3 0.01473 -0.00003 0.00100 0.02279 0.01998 0.03471 D4 -3.13201 0.00031 0.01547 0.07700 0.08628 -3.04573 D5 -0.64967 0.00002 0.38653 1.86600 2.06113 1.41146 D6 -2.78250 0.00047 0.34970 1.72109 1.90128 -0.88122 D7 1.35685 0.00116 0.30433 1.66651 1.80980 -3.11654 D8 2.48690 0.00035 0.40086 1.91921 2.12107 -1.67522 D9 0.35408 0.00079 0.36403 1.77429 1.96122 2.31530 D10 -1.78976 0.00148 0.31866 1.71972 1.86974 0.07997 D11 -1.00163 0.00024 0.03369 0.05656 0.09327 -0.90836 D12 -3.14105 0.00000 -0.01384 0.01287 -0.00511 3.13703 D13 -3.13044 -0.00011 0.01226 -0.02920 -0.01117 3.14158 D14 1.01332 -0.00036 -0.03527 -0.07289 -0.10954 0.90378 D15 -0.35066 -0.00121 -0.32153 -1.80094 -1.94214 -2.29280 D16 2.78823 -0.00093 -0.29861 -1.73486 -1.86295 0.92528 D17 -2.49478 -0.00047 -0.40942 -1.97610 -2.17473 1.61367 D18 0.64411 -0.00019 -0.38649 -1.91001 -2.09554 -1.45143 D19 1.76843 -0.00091 -0.37535 -1.77769 -1.98387 -0.21544 D20 -1.37586 -0.00064 -0.35243 -1.71160 -1.90468 3.00264 D21 -0.00583 -0.00040 -0.00227 -0.03212 -0.03332 -0.03915 D22 3.13020 -0.00025 -0.02331 -0.08865 -0.10520 3.02500 D23 3.13299 -0.00012 0.02098 0.03548 0.05502 -3.09518 D24 -0.01416 0.00004 -0.00006 -0.02105 -0.01686 -0.03102 Item Value Threshold Converged? Maximum Force 0.003356 0.000450 NO RMS Force 0.000987 0.000300 NO Maximum Displacement 2.985223 0.001800 NO RMS Displacement 1.015810 0.001200 NO Predicted change in Energy=-7.903472D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.916472 -1.383947 0.422640 2 1 0 -6.543003 -1.752739 1.402314 3 1 0 -7.955155 -1.663083 0.240993 4 6 0 -6.174208 -0.733021 -0.506438 5 1 0 -6.625188 -0.437944 -1.472953 6 6 0 -4.761873 -0.331506 -0.582418 7 1 0 -4.193055 -1.265982 -0.910385 8 6 0 -4.042079 0.474594 0.621008 9 1 0 -4.503105 1.416864 1.037264 10 6 0 -2.586563 0.856743 0.491667 11 1 0 -2.112753 0.539358 1.442480 12 6 0 -1.867518 1.517837 -0.446755 13 1 0 -2.259821 1.912847 -1.409556 14 1 0 -0.820983 1.781426 -0.288002 15 1 0 -4.018779 -0.172918 1.509474 16 1 0 -4.693135 0.199684 -1.557567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111417 0.000000 3 H 1.090768 1.830540 0.000000 4 C 1.355672 2.195260 2.143698 0.000000 5 H 2.138467 3.162689 2.491463 1.106619 0.000000 6 C 2.600014 3.021835 3.556424 1.470265 2.067928 7 H 3.034447 3.332831 3.954334 2.090978 2.630095 8 C 3.428653 3.438905 4.475069 2.697303 3.448167 9 H 3.747886 3.786928 4.694334 3.130113 3.774221 10 C 4.875815 4.826188 5.935836 4.049044 4.674018 11 H 5.273982 4.988229 6.358300 4.681094 5.460489 12 C 5.887965 5.997990 6.902940 4.859784 5.245340 13 H 5.992511 6.299903 6.924480 4.810267 4.958495 14 H 6.905040 6.934623 7.939829 5.918376 6.326019 15 H 3.323315 2.979769 4.395986 3.003912 3.969695 16 H 3.372289 3.999358 4.164792 2.041663 2.036310 6 7 8 9 10 6 C 0.000000 7 H 1.142086 0.000000 8 C 1.617447 2.323265 0.000000 9 H 2.397317 3.329734 1.128578 0.000000 10 C 2.701401 3.008742 1.510395 2.069914 0.000000 11 H 3.446223 3.622552 2.097930 2.578371 1.108727 12 C 3.437407 3.656873 2.637648 3.026355 1.354513 13 H 3.461436 3.753867 3.060752 3.356375 2.199264 14 H 4.481269 4.587475 3.592989 3.930299 2.140139 15 H 2.225613 2.660992 1.099630 1.727703 2.036510 16 H 1.112566 1.678422 2.290336 2.872419 3.011434 11 12 13 14 15 11 H 0.000000 12 C 2.141675 0.000000 13 H 3.168945 1.112169 0.000000 14 H 2.491179 1.090833 1.829046 0.000000 15 H 2.035868 3.363540 3.995633 4.156474 0.000000 16 H 3.971654 3.309916 2.979573 4.371186 3.162329 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 -2.917209 -0.402762 -0.025659 2 1 0 -2.773113 -1.430527 -0.423383 3 1 0 -3.961737 -0.187295 0.203056 4 6 0 -1.946503 0.535747 0.095898 5 1 0 -2.193987 1.548411 0.467204 6 6 0 -0.512992 0.565899 -0.229398 7 1 0 -0.455714 0.778230 -1.350110 8 6 0 0.493742 -0.601697 0.259827 9 1 0 0.534175 -0.907295 1.345488 10 6 0 1.956430 -0.522621 -0.108388 11 1 0 2.213480 -1.522913 -0.511645 12 6 0 2.911655 0.427390 0.032085 13 1 0 2.763359 1.441731 0.463409 14 1 0 3.955867 0.232889 -0.216322 15 1 0 0.197939 -1.543108 -0.225386 16 1 0 -0.191005 1.578141 0.101499 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3872258 1.3841647 1.2854222 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 207.9640338289 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= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.738308 -0.674299 0.007337 -0.012986 Ang= -84.83 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) = -234.572715782 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0118 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015504691 0.001400531 -0.001362576 2 1 0.001112881 0.009040252 -0.013215409 3 1 0.002131748 0.004450751 -0.003310278 4 6 -0.039411694 -0.006177739 0.004797118 5 1 -0.011673688 -0.009440778 0.012834406 6 6 0.043332286 0.008762241 -0.011194806 7 1 -0.000636365 0.016702838 0.022246059 8 6 -0.006647289 -0.010357594 -0.001775138 9 1 -0.010842198 -0.016142664 -0.019647264 10 6 0.020442578 0.001613308 -0.004490390 11 1 0.009956300 0.009550706 -0.013924572 12 6 -0.015145859 -0.000975022 0.001701531 13 1 -0.001314354 -0.009620221 0.013672053 14 1 -0.001782880 -0.004586337 0.003142583 15 1 -0.010416383 -0.004399336 -0.004871765 16 1 0.005390227 0.010179063 0.015398447 ------------------------------------------------------------------- Cartesian Forces: Max 0.043332286 RMS 0.013077781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043877964 RMS 0.013472718 Search for a local minimum. Step number 11 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 DE= 3.38D-02 DEPred=-7.90D-03 R=-4.27D+00 Trust test=-4.27D+00 RLast= 6.88D+00 DXMaxT set to 1.41D+00 ITU= -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.91843. Iteration 1 RMS(Cart)= 0.19536135 RMS(Int)= 0.69774097 Iteration 2 RMS(Cart)= 0.11276805 RMS(Int)= 0.61100084 Iteration 3 RMS(Cart)= 0.11197679 RMS(Int)= 0.52497135 Iteration 4 RMS(Cart)= 0.11289736 RMS(Int)= 0.43901786 Iteration 5 RMS(Cart)= 0.11308620 RMS(Int)= 0.35308862 Iteration 6 RMS(Cart)= 0.11278994 RMS(Int)= 0.26717686 Iteration 7 RMS(Cart)= 0.11218397 RMS(Int)= 0.18129496 Iteration 8 RMS(Cart)= 0.11142833 RMS(Int)= 0.09551589 Iteration 9 RMS(Cart)= 0.11066290 RMS(Int)= 0.01221061 Iteration 10 RMS(Cart)= 0.01844597 RMS(Int)= 0.00042338 Iteration 11 RMS(Cart)= 0.00022906 RMS(Int)= 0.00039245 Iteration 12 RMS(Cart)= 0.00000003 RMS(Int)= 0.00039245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10027 -0.01428 -0.03613 0.00000 -0.03613 2.06414 R2 2.06125 -0.00261 -0.00654 0.00000 -0.00654 2.05471 R3 2.56185 -0.02969 -0.03819 0.00000 -0.03819 2.52366 R4 2.09121 -0.00896 -0.02534 0.00000 -0.02534 2.06587 R5 2.77840 0.03125 0.07661 0.00000 0.07661 2.85500 R6 2.15823 -0.02037 -0.07072 0.00000 -0.07072 2.08751 R7 3.05653 -0.04388 -0.13111 0.00000 -0.13111 2.92542 R8 2.10244 -0.00830 -0.02396 0.00000 -0.02396 2.07848 R9 2.13270 -0.01629 -0.04723 0.00000 -0.04723 2.08547 R10 2.85423 0.01069 0.00947 0.00000 0.00947 2.86370 R11 2.07800 -0.00157 -0.00189 0.00000 -0.00189 2.07611 R12 2.09519 -0.01042 -0.02869 0.00000 -0.02869 2.06650 R13 2.55966 -0.02994 -0.03543 0.00000 -0.03543 2.52423 R14 2.10170 -0.01480 -0.03738 0.00000 -0.03738 2.06431 R15 2.06138 -0.00236 -0.00675 0.00000 -0.00675 2.05463 A1 1.96260 0.00839 0.06017 0.00000 0.06022 2.02282 A2 2.18883 -0.00641 -0.05406 0.00000 -0.05402 2.13481 A3 2.12955 -0.00183 -0.00409 0.00000 -0.00404 2.12551 A4 2.09839 -0.00788 -0.02479 0.00000 -0.02476 2.07364 A5 2.33573 -0.02092 -0.13182 0.00000 -0.13179 2.20395 A6 1.84785 0.02881 0.15772 0.00000 0.15776 2.00560 A7 1.84400 0.01488 0.05334 0.00000 0.05436 1.89837 A8 2.12367 -0.01361 -0.13042 0.00000 -0.13033 1.99334 A9 1.80805 0.01779 0.10056 0.00000 0.10071 1.90876 A10 1.98209 -0.01106 -0.06685 0.00000 -0.06645 1.91564 A11 1.67920 0.00735 0.14661 0.00000 0.14752 1.82672 A12 2.10451 -0.01387 -0.17446 0.00000 -0.17468 1.92984 A13 2.08430 -0.01532 -0.09212 0.00000 -0.09174 1.99256 A14 1.78646 0.01819 0.10980 0.00000 0.11140 1.89787 A15 1.77449 0.00498 0.06761 0.00000 0.06847 1.84296 A16 1.76986 0.01559 0.13581 0.00000 0.13637 1.90624 A17 1.83999 0.02764 0.16445 0.00000 0.16451 2.00450 A18 2.33835 -0.02065 -0.13273 0.00000 -0.13266 2.20569 A19 2.10249 -0.00700 -0.02956 0.00000 -0.02950 2.07299 A20 2.19674 -0.00734 -0.06140 0.00000 -0.06135 2.13539 A21 2.12516 -0.00127 -0.00006 0.00000 -0.00001 2.12515 A22 1.95905 0.00876 0.06349 0.00000 0.06354 2.02259 A23 3.93172 0.00418 -0.02986 0.00000 -0.02961 3.90210 A24 3.87900 -0.00889 -0.10685 0.00000 -0.10620 3.77280 A25 2.23532 -0.00521 -0.08402 0.00000 -0.08382 2.15151 A26 2.09229 -0.00690 -0.05347 0.00000 -0.05361 2.03868 D1 3.09941 0.00215 0.04752 0.00000 0.04763 -3.13614 D2 0.01897 0.00093 -0.01337 0.00000 -0.01349 0.00548 D3 0.03471 -0.00092 -0.01835 0.00000 -0.01823 0.01648 D4 -3.04573 -0.00214 -0.07924 0.00000 -0.07935 -3.12509 D5 1.41146 -0.00915 -1.89301 0.00000 -1.89273 -0.48127 D6 -0.88122 0.00389 -1.74620 0.00000 -1.74636 -2.62757 D7 -3.11654 0.00910 -1.66218 0.00000 -1.66254 1.50410 D8 -1.67522 -0.00955 -1.94806 0.00000 -1.94763 2.66034 D9 2.31530 0.00350 -1.80125 0.00000 -1.80125 0.51405 D10 0.07997 0.00871 -1.71723 0.00000 -1.71744 -1.63746 D11 -0.90836 -0.00404 -0.08566 0.00000 -0.08630 -0.99466 D12 3.13703 0.00052 0.00469 0.00000 0.00490 -3.14126 D13 3.14158 -0.00085 0.01026 0.00000 0.01005 -3.13156 D14 0.90378 0.00372 0.10061 0.00000 0.10125 1.00503 D15 -2.29280 -0.00622 1.78373 0.00000 1.78367 -0.50913 D16 0.92528 -0.00657 1.71100 0.00000 1.71116 2.63644 D17 1.61367 0.00891 1.99735 0.00000 1.99652 -2.67299 D18 -1.45143 0.00857 1.92462 0.00000 1.92401 0.47258 D19 -0.21544 -0.00556 1.82206 0.00000 1.82261 1.60717 D20 3.00264 -0.00591 1.74933 0.00000 1.75010 -1.53044 D21 -0.03915 -0.00074 0.03060 0.00000 0.03076 -0.00839 D22 3.02500 0.00241 0.09662 0.00000 0.09677 3.12178 D23 -3.09518 -0.00214 -0.05053 0.00000 -0.05069 3.13732 D24 -0.03102 0.00102 0.01549 0.00000 0.01533 -0.01570 Item Value Threshold Converged? Maximum Force 0.043878 0.000450 NO RMS Force 0.013473 0.000300 NO Maximum Displacement 2.835822 0.001800 NO RMS Displacement 0.940500 0.001200 NO Predicted change in Energy=-2.203372D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.964312 -1.709293 0.178174 2 1 0 -6.536557 -2.692245 0.387795 3 1 0 -8.049619 -1.648431 0.203528 4 6 0 -6.206645 -0.646571 -0.104704 5 1 0 -6.695134 0.311655 -0.300389 6 6 0 -4.698318 -0.620539 -0.187166 7 1 0 -4.292710 -1.409442 0.471165 8 6 0 -4.065904 0.743892 0.180114 9 1 0 -4.469834 1.544295 -0.463388 10 6 0 -2.553009 0.768994 0.096621 11 1 0 -2.066233 -0.191460 0.287450 12 6 0 -1.792215 1.832253 -0.177122 13 1 0 -2.216792 2.817966 -0.380621 14 1 0 -0.707052 1.768836 -0.200269 15 1 0 -4.376038 1.001770 1.202026 16 1 0 -4.383320 -0.913466 -1.199449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092296 0.000000 3 H 1.087307 1.847392 0.000000 4 C 1.335461 2.129831 2.120208 0.000000 5 H 2.094209 3.085800 2.435261 1.093212 0.000000 6 C 2.540391 2.828722 3.527098 1.510803 2.206600 7 H 2.704295 2.585998 3.774005 2.139332 3.054360 8 C 3.797222 4.237251 4.646907 2.568517 2.707502 9 H 4.149681 4.790003 4.842843 2.818698 2.549104 10 C 5.060450 5.285226 6.005672 3.923444 4.186166 11 H 5.129029 5.123260 6.158792 4.183769 4.693124 12 C 6.278484 6.580197 7.170436 5.063299 5.134786 13 H 6.583865 7.043668 7.369654 5.291321 5.132600 14 H 7.168954 7.364115 8.108887 6.007399 6.163646 15 H 3.885525 4.356210 4.638508 2.788493 2.848108 16 H 3.031947 3.212448 3.993778 2.143411 2.766535 6 7 8 9 10 6 C 0.000000 7 H 1.104665 0.000000 8 C 1.548068 2.184719 0.000000 9 H 2.194313 3.103115 1.103584 0.000000 10 C 2.571709 2.812903 1.515405 2.142177 0.000000 11 H 2.708734 2.544490 2.210224 3.058415 1.093544 12 C 3.802857 4.145037 2.545939 2.708231 1.335763 13 H 4.244846 4.786016 2.834682 2.589458 2.130514 14 H 4.651827 4.838307 3.532292 3.778649 2.120232 15 H 2.160001 2.520921 1.098630 1.754062 2.144654 16 H 1.099885 1.745036 2.179629 2.567072 2.803660 11 12 13 14 15 11 H 0.000000 12 C 2.094356 0.000000 13 H 3.086362 1.092387 0.000000 14 H 2.434749 1.087261 1.847300 0.000000 15 H 2.755984 3.044321 3.235071 4.002034 0.000000 16 H 2.846235 3.911259 4.391800 4.659190 3.071687 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 -3.133703 -0.125215 0.096669 2 1 0 -3.300954 -1.194565 0.243733 3 1 0 -4.019793 0.503761 0.135022 4 6 0 -1.919561 0.383076 -0.129068 5 1 0 -1.817196 1.463193 -0.263164 6 6 0 -0.627988 -0.395099 -0.222930 7 1 0 -0.721490 -1.313501 0.383766 8 6 0 0.625166 0.398948 0.219347 9 1 0 0.725855 1.325346 -0.371878 10 6 0 1.920132 -0.382393 0.124361 11 1 0 1.815249 -1.463208 0.253492 12 6 0 3.136981 0.124182 -0.092254 13 1 0 3.308243 1.193831 -0.233070 14 1 0 4.021535 -0.506994 -0.128554 15 1 0 0.475380 0.725919 1.257442 16 1 0 -0.493004 -0.754776 -1.253541 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8127994 1.2568404 1.2131459 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 209.3241466224 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= 3.25D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999796 -0.020195 0.000437 -0.000380 Ang= -2.32 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.753499 0.657282 -0.007030 0.013004 Ang= 82.21 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) = -234.607580525 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002487067 -0.000646580 0.000353067 2 1 0.000003089 0.002613049 -0.000063872 3 1 0.000481480 0.000628685 -0.000363175 4 6 -0.000812693 0.003761085 0.001045881 5 1 -0.001061012 -0.001512546 -0.001046002 6 6 0.004106939 -0.005082496 0.002326486 7 1 -0.000121865 0.003420043 -0.001428757 8 6 -0.000690774 0.002689696 -0.002582890 9 1 -0.000637614 -0.003329279 0.001551584 10 6 -0.001005406 -0.003746629 -0.000805634 11 1 0.000862160 0.001655128 0.000961174 12 6 -0.003077827 0.000486337 -0.000311517 13 1 -0.000020579 -0.002681097 0.000088968 14 1 -0.000458103 -0.000670981 0.000277707 15 1 -0.000291390 -0.000468213 0.001649798 16 1 0.000236528 0.002883800 -0.001652819 ------------------------------------------------------------------- Cartesian Forces: Max 0.005082496 RMS 0.001919453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007325319 RMS 0.001985975 Search for a local minimum. Step number 12 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 ITU= 0 -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00032 0.00237 0.01256 0.01301 0.02301 Eigenvalues --- 0.02681 0.02681 0.02682 0.02690 0.02708 Eigenvalues --- 0.04887 0.05426 0.06491 0.07354 0.10067 Eigenvalues --- 0.11669 0.12578 0.15376 0.15999 0.16000 Eigenvalues --- 0.16001 0.16099 0.16883 0.19787 0.20769 Eigenvalues --- 0.21907 0.22056 0.27999 0.29739 0.34269 Eigenvalues --- 0.37164 0.37221 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37256 0.37327 0.40740 0.51984 Eigenvalues --- 0.53937 1.18335 RFO step: Lambda=-1.06345912D-03 EMin= 3.19359459D-04 Quartic linear search produced a step of 1.62829. Iteration 1 RMS(Cart)= 0.10889426 RMS(Int)= 0.06753572 Iteration 2 RMS(Cart)= 0.08580525 RMS(Int)= 0.00268942 Iteration 3 RMS(Cart)= 0.00347349 RMS(Int)= 0.00015887 Iteration 4 RMS(Cart)= 0.00000414 RMS(Int)= 0.00015883 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06414 -0.00236 0.00523 -0.00269 0.00254 2.06668 R2 2.05471 -0.00045 0.00095 -0.00026 0.00068 2.05540 R3 2.52366 -0.00377 0.00552 -0.00130 0.00423 2.52788 R4 2.06587 -0.00066 0.00366 0.00014 0.00380 2.06967 R5 2.85500 -0.00118 -0.01108 -0.01027 -0.02135 2.83366 R6 2.08751 -0.00334 0.01023 -0.00207 0.00815 2.09567 R7 2.92542 -0.00733 0.01896 -0.00279 0.01617 2.94160 R8 2.07848 0.00082 0.00347 0.00416 0.00763 2.08611 R9 2.08547 -0.00309 0.00683 -0.00235 0.00448 2.08996 R10 2.86370 -0.00378 -0.00137 -0.01183 -0.01320 2.85050 R11 2.07611 0.00151 0.00027 0.00425 0.00452 2.08063 R12 2.06650 -0.00090 0.00415 -0.00006 0.00409 2.07059 R13 2.52423 -0.00432 0.00512 -0.00226 0.00287 2.52709 R14 2.06431 -0.00243 0.00541 -0.00271 0.00270 2.06701 R15 2.05463 -0.00042 0.00098 -0.00020 0.00077 2.05540 A1 2.02282 0.00117 -0.00862 0.00139 -0.00725 2.01557 A2 2.13481 -0.00086 0.00789 -0.00066 0.00722 2.14203 A3 2.12551 -0.00031 0.00067 -0.00072 -0.00007 2.12544 A4 2.07364 0.00001 0.00364 0.00132 0.00487 2.07851 A5 2.20395 -0.00299 0.01912 -0.00035 0.01868 2.22263 A6 2.00560 0.00298 -0.02275 -0.00096 -0.02380 1.98180 A7 1.89837 0.00207 -0.00605 0.00588 -0.00053 1.89784 A8 1.99334 -0.00287 0.01902 -0.00514 0.01384 2.00719 A9 1.90876 0.00170 -0.01429 -0.01168 -0.02604 1.88272 A10 1.91564 -0.00078 0.01032 -0.00171 0.00841 1.92406 A11 1.82672 0.00068 -0.01972 0.00359 -0.01653 1.81018 A12 1.92984 -0.00103 0.02488 0.00152 0.02638 1.95622 A13 1.99256 -0.00409 0.01395 -0.00308 0.01066 2.00322 A14 1.89787 0.00304 -0.01326 0.00691 -0.00699 1.89088 A15 1.84296 0.00005 -0.00837 0.00350 -0.00510 1.83786 A16 1.90624 0.00069 -0.01873 -0.00495 -0.02382 1.88241 A17 2.00450 0.00312 -0.02368 -0.00096 -0.02474 1.97976 A18 2.20569 -0.00348 0.01930 -0.00141 0.01777 2.22346 A19 2.07299 0.00036 0.00438 0.00232 0.00658 2.07957 A20 2.13539 -0.00090 0.00896 -0.00049 0.00845 2.14384 A21 2.12515 -0.00031 0.00009 -0.00089 -0.00082 2.12433 A22 2.02259 0.00121 -0.00910 0.00139 -0.00773 2.01486 A23 3.90210 -0.00118 0.00473 -0.01682 -0.01220 3.88991 A24 3.77280 -0.00098 0.01651 0.00501 0.02129 3.79409 A25 2.15151 -0.00135 0.01249 0.00010 0.01247 2.16398 A26 2.03868 0.00146 0.00752 -0.00149 0.00608 2.04476 D1 -3.13614 0.00029 -0.00669 -0.00445 -0.01125 3.13579 D2 0.00548 0.00061 0.00175 0.01257 0.01444 0.01992 D3 0.01648 0.00001 0.00284 -0.00549 -0.00277 0.01371 D4 -3.12509 0.00033 0.01128 0.01153 0.02292 -3.10216 D5 -0.48127 -0.00074 0.27420 0.08680 0.36096 -0.12031 D6 -2.62757 0.00071 0.25226 0.08815 0.34050 -2.28707 D7 1.50410 0.00206 0.23978 0.08805 0.32803 1.83214 D8 2.66034 -0.00043 0.28242 0.10325 0.38545 3.04580 D9 0.51405 0.00102 0.26048 0.10460 0.36500 0.87904 D10 -1.63746 0.00236 0.24799 0.10450 0.35252 -1.28494 D11 -0.99466 0.00006 0.01134 0.00357 0.01513 -0.97953 D12 -3.14126 -0.00013 -0.00034 -0.00447 -0.00495 3.13697 D13 -3.13156 -0.00001 -0.00182 0.00084 -0.00084 -3.13240 D14 1.00503 -0.00020 -0.01350 -0.00720 -0.02092 0.98411 D15 -0.50913 -0.00153 -0.25804 -0.09286 -0.35080 -0.85993 D16 2.63644 -0.00130 -0.24716 -0.07642 -0.32369 2.31275 D17 -2.67299 0.00039 -0.29018 -0.09797 -0.38783 -3.06082 D18 0.47258 0.00061 -0.27931 -0.08153 -0.36072 0.11186 D19 1.60717 -0.00168 -0.26257 -0.10321 -0.36589 1.24129 D20 -1.53044 -0.00145 -0.25170 -0.08676 -0.33878 -1.86922 D21 -0.00839 -0.00054 -0.00417 -0.01227 -0.01658 -0.02497 D22 3.12178 -0.00021 -0.01371 -0.01152 -0.02539 3.09639 D23 3.13732 -0.00031 0.00705 0.00476 0.01196 -3.13391 D24 -0.01570 0.00002 -0.00250 0.00550 0.00315 -0.01254 Item Value Threshold Converged? Maximum Force 0.007325 0.000450 NO RMS Force 0.001986 0.000300 NO Maximum Displacement 0.563896 0.001800 NO RMS Displacement 0.192635 0.001200 NO Predicted change in Energy=-2.355041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.936137 -1.670239 0.248787 2 1 0 -6.496380 -2.590491 0.643495 3 1 0 -8.023283 -1.638565 0.237232 4 6 0 -6.196836 -0.654871 -0.211538 5 1 0 -6.700074 0.237485 -0.598789 6 6 0 -4.701506 -0.584658 -0.298575 7 1 0 -4.273241 -1.476880 0.201788 8 6 0 -4.068917 0.713826 0.281815 9 1 0 -4.482092 1.624598 -0.190330 10 6 0 -2.564163 0.776324 0.197314 11 1 0 -2.068903 -0.126947 0.570672 12 6 0 -1.816862 1.796277 -0.238061 13 1 0 -2.247490 2.727891 -0.616324 14 1 0 -0.730038 1.757133 -0.220538 15 1 0 -4.350572 0.783802 1.343902 16 1 0 -4.417197 -0.716472 -1.357083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093639 0.000000 3 H 1.087669 1.844627 0.000000 4 C 1.337698 2.137155 2.122488 0.000000 5 H 2.100839 3.095515 2.443231 1.095223 0.000000 6 C 2.543947 2.851742 3.525906 1.499506 2.181817 7 H 2.670321 2.525387 3.753694 2.132312 3.077254 8 C 3.729049 4.116054 4.601385 2.577745 2.815201 9 H 4.131720 4.745481 4.834364 2.852503 2.647709 10 C 5.010238 5.195850 5.969529 3.925786 4.246162 11 H 5.116183 5.067239 6.152302 4.234430 4.790428 12 C 6.201672 6.474470 7.109410 5.019264 5.138650 13 H 6.486553 6.922817 7.290698 5.215771 5.101758 14 H 7.105126 7.273176 8.058024 5.975260 6.172012 15 H 3.729174 4.059669 4.536671 2.810314 3.097203 16 H 3.135849 3.440532 4.049192 2.117352 2.587773 6 7 8 9 10 6 C 0.000000 7 H 1.108978 0.000000 8 C 1.556625 2.201668 0.000000 9 H 2.222762 3.133135 1.105957 0.000000 10 C 2.581940 2.828055 1.508420 2.132672 0.000000 11 H 2.809927 2.611035 2.188697 3.077420 1.095709 12 C 3.740814 4.115923 2.552200 2.671180 1.337279 13 H 4.134748 4.738467 2.860194 2.528275 2.137966 14 H 4.611142 4.815754 3.533972 3.754516 2.121462 15 H 2.166464 2.533986 1.101024 1.754452 2.122729 16 H 1.103922 1.740408 2.202961 2.616511 2.842239 11 12 13 14 15 11 H 0.000000 12 C 2.101515 0.000000 13 H 3.096926 1.093813 0.000000 14 H 2.443016 1.087670 1.844364 0.000000 15 H 2.575532 3.153950 3.470579 4.062402 0.000000 16 H 3.094877 3.785216 4.137631 4.583186 3.090400 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 -3.089991 -0.154219 0.152253 2 1 0 -3.211674 -1.225555 0.335222 3 1 0 -3.995911 0.441330 0.239742 4 6 0 -1.915634 0.394164 -0.178804 5 1 0 -1.862742 1.473978 -0.354066 6 6 0 -0.607121 -0.310146 -0.379457 7 1 0 -0.726200 -1.373195 -0.086919 8 6 0 0.602104 0.322288 0.369464 9 1 0 0.743136 1.387262 0.106632 10 6 0 1.914485 -0.393841 0.169096 11 1 0 1.849379 -1.475794 0.329458 12 6 0 3.097479 0.149223 -0.137370 13 1 0 3.232531 1.221962 -0.302957 14 1 0 3.999043 -0.453541 -0.220332 15 1 0 0.375427 0.316463 1.446886 16 1 0 -0.410925 -0.357730 -1.464761 --------------------------------------------------------------------- Rotational constants (GHZ): 18.0592024 1.2716822 1.2430777 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 209.4630994324 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= 3.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997417 -0.071799 0.000862 -0.002075 Ang= -8.24 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) = -234.609276908 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003912440 0.000037970 -0.000163576 2 1 0.000574135 0.003713712 -0.001170569 3 1 0.000644650 0.001166511 -0.000217103 4 6 -0.006045251 0.005327108 0.000634196 5 1 -0.002103385 -0.002562664 0.000929001 6 6 0.009434848 -0.010731677 0.000586420 7 1 -0.000593678 0.006654953 0.000193771 8 6 -0.002445047 0.006366112 -0.001898863 9 1 -0.001727805 -0.006379466 -0.000470584 10 6 0.001513598 -0.005986712 0.000452674 11 1 0.001946292 0.002819530 -0.001156815 12 6 -0.003982966 0.000299889 0.000042299 13 1 -0.000645002 -0.003835428 0.001212096 14 1 -0.000633119 -0.001209374 0.000020041 15 1 -0.001059804 -0.001482661 -0.000106279 16 1 0.001210092 0.005802197 0.001113293 ------------------------------------------------------------------- Cartesian Forces: Max 0.010731677 RMS 0.003471861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011416693 RMS 0.003255938 Search for a local minimum. Step number 13 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.70D-03 DEPred=-2.36D-03 R= 7.20D-01 TightC=F SS= 1.41D+00 RLast= 1.24D+00 DXNew= 2.3780D+00 3.7063D+00 Trust test= 7.20D-01 RLast= 1.24D+00 DXMaxT set to 2.38D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00238 0.01274 0.01303 0.02227 Eigenvalues --- 0.02676 0.02681 0.02683 0.02689 0.02733 Eigenvalues --- 0.04855 0.05394 0.06538 0.07171 0.10292 Eigenvalues --- 0.11559 0.12629 0.15429 0.15997 0.15999 Eigenvalues --- 0.16000 0.16098 0.16934 0.19788 0.20814 Eigenvalues --- 0.21993 0.22621 0.27285 0.29095 0.34092 Eigenvalues --- 0.37156 0.37216 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37238 0.37331 0.39781 0.51030 Eigenvalues --- 0.53896 0.96251 RFO step: Lambda=-1.02205084D-03 EMin= 1.53907971D-03 Quartic linear search produced a step of -0.01398. Iteration 1 RMS(Cart)= 0.02650649 RMS(Int)= 0.00034936 Iteration 2 RMS(Cart)= 0.00043007 RMS(Int)= 0.00003115 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00003115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06668 -0.00332 -0.00004 -0.00282 -0.00286 2.06382 R2 2.05540 -0.00061 -0.00001 -0.00005 -0.00006 2.05534 R3 2.52788 -0.00710 -0.00006 0.00214 0.00208 2.52997 R4 2.06967 -0.00145 -0.00005 -0.00108 -0.00114 2.06853 R5 2.83366 0.00265 0.00030 -0.00024 0.00006 2.83371 R6 2.09567 -0.00550 -0.00011 -0.00426 -0.00437 2.09129 R7 2.94160 -0.01142 -0.00023 -0.00442 -0.00465 2.93695 R8 2.08611 -0.00145 -0.00011 -0.00048 -0.00059 2.08552 R9 2.08996 -0.00441 -0.00006 -0.00419 -0.00425 2.08570 R10 2.85050 -0.00216 0.00018 -0.00553 -0.00535 2.84515 R11 2.08063 0.00007 -0.00006 0.00032 0.00025 2.08089 R12 2.07059 -0.00184 -0.00006 -0.00145 -0.00150 2.06909 R13 2.52709 -0.00698 -0.00004 0.00151 0.00147 2.52856 R14 2.06701 -0.00343 -0.00004 -0.00288 -0.00292 2.06409 R15 2.05540 -0.00059 -0.00001 -0.00002 -0.00003 2.05537 A1 2.01557 0.00224 0.00010 0.00313 0.00323 2.01879 A2 2.14203 -0.00205 -0.00010 -0.00450 -0.00461 2.13742 A3 2.12544 -0.00018 0.00000 0.00146 0.00146 2.12690 A4 2.07851 -0.00033 -0.00007 -0.00035 -0.00042 2.07809 A5 2.22263 -0.00577 -0.00026 -0.00680 -0.00707 2.21556 A6 1.98180 0.00610 0.00033 0.00726 0.00759 1.98939 A7 1.89784 0.00319 0.00001 0.01404 0.01398 1.91182 A8 2.00719 -0.00461 -0.00019 -0.00079 -0.00097 2.00622 A9 1.88272 0.00466 0.00036 0.00235 0.00267 1.88539 A10 1.92406 -0.00132 -0.00012 0.00111 0.00092 1.92498 A11 1.81018 0.00149 0.00023 0.01502 0.01508 1.82526 A12 1.95622 -0.00238 -0.00037 -0.00754 -0.00792 1.94830 A13 2.00322 -0.00601 -0.00015 -0.00879 -0.00894 1.99428 A14 1.89088 0.00488 0.00010 0.00782 0.00790 1.89878 A15 1.83786 0.00059 0.00007 -0.00065 -0.00055 1.83731 A16 1.88241 0.00239 0.00033 -0.00749 -0.00713 1.87528 A17 1.97976 0.00634 0.00035 0.00803 0.00837 1.98813 A18 2.22346 -0.00625 -0.00025 -0.00822 -0.00847 2.21499 A19 2.07957 -0.00008 -0.00009 0.00037 0.00027 2.07984 A20 2.14384 -0.00220 -0.00012 -0.00436 -0.00448 2.13936 A21 2.12433 -0.00007 0.00001 0.00137 0.00137 2.12570 A22 2.01486 0.00228 0.00011 0.00309 0.00320 2.01806 A23 3.88991 0.00005 0.00017 0.00156 0.00170 3.89161 A24 3.79409 -0.00179 -0.00030 -0.00820 -0.00847 3.78561 A25 2.16398 -0.00303 -0.00017 -0.03742 -0.03766 2.12632 A26 2.04476 0.00055 -0.00008 0.01632 0.01624 2.06100 D1 3.13579 0.00051 0.00016 -0.00218 -0.00203 3.13376 D2 0.01992 0.00020 -0.00020 -0.00758 -0.00778 0.01214 D3 0.01371 -0.00007 0.00004 -0.00799 -0.00796 0.00575 D4 -3.10216 -0.00039 -0.00032 -0.01339 -0.01371 -3.11587 D5 -0.12031 -0.00215 -0.00505 0.04399 0.03892 -0.08139 D6 -2.28707 0.00040 -0.00476 0.03195 0.02718 -2.25989 D7 1.83214 0.00343 -0.00459 0.06938 0.06484 1.89697 D8 3.04580 -0.00238 -0.00539 0.03893 0.03351 3.07931 D9 0.87904 0.00017 -0.00510 0.02689 0.02177 0.90081 D10 -1.28494 0.00321 -0.00493 0.06431 0.05943 -1.22551 D11 -0.97953 -0.00027 -0.00021 0.00588 0.00567 -0.97386 D12 3.13697 -0.00011 0.00007 0.00856 0.00856 -3.13765 D13 -3.13240 -0.00002 0.00001 -0.01314 -0.01306 3.13773 D14 0.98411 0.00014 0.00029 -0.01046 -0.01017 0.97394 D15 -0.85993 -0.00124 0.00490 -0.03984 -0.03496 -0.89489 D16 2.31275 -0.00160 0.00452 -0.04682 -0.04233 2.27042 D17 -3.06082 0.00245 0.00542 -0.02960 -0.02417 -3.08499 D18 0.11186 0.00208 0.00504 -0.03658 -0.03154 0.08032 D19 1.24129 -0.00186 0.00511 -0.02895 -0.02382 1.21747 D20 -1.86922 -0.00222 0.00474 -0.03594 -0.03119 -1.90041 D21 -0.02497 -0.00006 0.00023 0.00865 0.00888 -0.01610 D22 3.09639 0.00062 0.00035 0.01521 0.01556 3.11195 D23 -3.13391 -0.00053 -0.00017 0.00121 0.00105 -3.13286 D24 -0.01254 0.00014 -0.00004 0.00777 0.00773 -0.00481 Item Value Threshold Converged? Maximum Force 0.011417 0.000450 NO RMS Force 0.003256 0.000300 NO Maximum Displacement 0.103830 0.001800 NO RMS Displacement 0.026617 0.001200 NO Predicted change in Energy=-5.219544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.929465 -1.664969 0.245548 2 1 0 -6.482126 -2.575093 0.650895 3 1 0 -8.016730 -1.637912 0.236852 4 6 0 -6.193487 -0.650803 -0.225824 5 1 0 -6.700346 0.232823 -0.626439 6 6 0 -4.697337 -0.580222 -0.297652 7 1 0 -4.261024 -1.476750 0.182532 8 6 0 -4.072422 0.710343 0.301813 9 1 0 -4.489813 1.619211 -0.164995 10 6 0 -2.570321 0.767552 0.216824 11 1 0 -2.069433 -0.124284 0.607429 12 6 0 -1.829827 1.779702 -0.249667 13 1 0 -2.270698 2.697822 -0.644305 14 1 0 -0.742798 1.742944 -0.247585 15 1 0 -4.345720 0.779376 1.366280 16 1 0 -4.402143 -0.661527 -1.357939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092128 0.000000 3 H 1.087637 1.845196 0.000000 4 C 1.338800 2.134207 2.124304 0.000000 5 H 2.101064 3.092506 2.444951 1.094620 0.000000 6 C 2.540499 2.839846 3.524595 1.499535 2.186593 7 H 2.675812 2.521709 3.759554 2.140877 3.086643 8 C 3.715907 4.089330 4.590870 2.574886 2.827660 9 H 4.111725 4.714570 4.817621 2.838868 2.649803 10 C 4.992005 5.163711 5.953992 3.915993 4.249015 11 H 5.111220 5.047793 6.148067 4.240207 4.805758 12 C 6.173921 6.435770 7.084811 4.994943 5.124133 13 H 6.444368 6.871484 7.252027 5.174620 5.069351 14 H 7.080388 7.238273 8.035854 5.953193 6.157627 15 H 3.729156 4.040850 4.538194 2.827447 3.132717 16 H 3.156805 3.467488 4.069634 2.119130 2.572293 6 7 8 9 10 6 C 0.000000 7 H 1.106665 0.000000 8 C 1.554167 2.198448 0.000000 9 H 2.213180 3.123794 1.103705 0.000000 10 C 2.570093 2.810079 1.505590 2.134375 0.000000 11 H 2.816546 2.610129 2.191339 3.081340 1.094913 12 C 3.714048 4.086807 2.544973 2.666168 1.338055 13 H 4.093203 4.698096 2.844542 2.513486 2.134773 14 H 4.586718 4.788459 3.529093 3.749967 2.122947 15 H 2.177340 2.549223 1.101157 1.752395 2.115048 16 H 1.103611 1.748586 2.178422 2.575377 2.806727 11 12 13 14 15 11 H 0.000000 12 C 2.101711 0.000000 13 H 3.093805 1.092268 0.000000 14 H 2.444903 1.087653 1.844900 0.000000 15 H 2.563969 3.153039 3.468227 4.063751 0.000000 16 H 3.097231 3.715464 4.041974 4.517208 3.082329 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 -3.079393 -0.162239 0.145552 2 1 0 -3.187132 -1.236359 0.311087 3 1 0 -3.989154 0.424348 0.251399 4 6 0 -1.909593 0.400694 -0.181648 5 1 0 -1.866497 1.482649 -0.341989 6 6 0 -0.599098 -0.298602 -0.387063 7 1 0 -0.710716 -1.372633 -0.144768 8 6 0 0.597989 0.309044 0.395999 9 1 0 0.731887 1.380470 0.167341 10 6 0 1.906795 -0.401411 0.174456 11 1 0 1.854526 -1.484805 0.323980 12 6 0 3.079266 0.156424 -0.148850 13 1 0 3.196473 1.231392 -0.302980 14 1 0 3.983868 -0.436563 -0.263082 15 1 0 0.378379 0.267853 1.474248 16 1 0 -0.367429 -0.279810 -1.465920 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7695407 1.2815721 1.2540812 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 209.8020036309 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= 3.41D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.013061 0.000229 -0.000605 Ang= -1.50 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) = -234.610093855 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0107 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 0.004223210 0.001873795 -0.000758078 2 1 0.000571040 0.002795348 -0.000756630 3 1 0.000640331 0.000945869 -0.000502344 4 6 -0.006155213 0.002346777 0.002062851 5 1 -0.001538357 -0.002052775 0.000951285 6 6 0.008558282 -0.006803027 -0.001486480 7 1 -0.001194499 0.005305183 0.000244732 8 6 -0.002222125 0.005718219 0.000942685 9 1 -0.001281753 -0.004899692 -0.000949873 10 6 0.003253121 -0.002989606 -0.001301417 11 1 0.001568499 0.002220951 -0.001117159 12 6 -0.003696879 -0.001441037 0.000525814 13 1 -0.000658264 -0.002891909 0.000824478 14 1 -0.000601281 -0.000911107 0.000397900 15 1 -0.002187369 -0.002333349 -0.000288918 16 1 0.000721257 0.003116360 0.001211154 ------------------------------------------------------------------- Cartesian Forces: Max 0.008558282 RMS 0.002822830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008966540 RMS 0.002736505 Search for a local minimum. Step number 14 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -8.17D-04 DEPred=-5.22D-04 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 3.9993D+00 4.4162D-01 Trust test= 1.57D+00 RLast= 1.47D-01 DXMaxT set to 2.38D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00141 0.00238 0.01269 0.01290 0.02619 Eigenvalues --- 0.02679 0.02681 0.02683 0.02685 0.03671 Eigenvalues --- 0.04830 0.05444 0.06197 0.07077 0.09426 Eigenvalues --- 0.11983 0.12737 0.14755 0.15656 0.16000 Eigenvalues --- 0.16001 0.16012 0.16416 0.18232 0.20298 Eigenvalues --- 0.20822 0.22039 0.26110 0.28930 0.32776 Eigenvalues --- 0.35030 0.37194 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37261 0.37288 0.37354 0.45222 Eigenvalues --- 0.53871 0.56744 RFO step: Lambda=-2.21180567D-03 EMin= 1.40553844D-03 Quartic linear search produced a step of 1.42425. Iteration 1 RMS(Cart)= 0.07376025 RMS(Int)= 0.00179045 Iteration 2 RMS(Cart)= 0.00260805 RMS(Int)= 0.00035456 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00035456 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06382 -0.00238 -0.00407 -0.00695 -0.01101 2.05281 R2 2.05534 -0.00061 -0.00009 -0.00143 -0.00152 2.05381 R3 2.52997 -0.00795 0.00297 -0.01178 -0.00881 2.52115 R4 2.06853 -0.00129 -0.00162 -0.00467 -0.00629 2.06225 R5 2.83371 0.00202 0.00008 0.00455 0.00463 2.83834 R6 2.09129 -0.00466 -0.00623 -0.01467 -0.02090 2.07039 R7 2.93695 -0.00897 -0.00662 -0.01636 -0.02298 2.91397 R8 2.08552 -0.00120 -0.00084 -0.00365 -0.00448 2.08104 R9 2.08570 -0.00315 -0.00606 -0.01010 -0.01616 2.06954 R10 2.84515 -0.00032 -0.00762 0.00181 -0.00581 2.83934 R11 2.08089 0.00012 0.00036 -0.00049 -0.00013 2.08075 R12 2.06909 -0.00149 -0.00214 -0.00499 -0.00713 2.06195 R13 2.52856 -0.00732 0.00209 -0.01052 -0.00843 2.52013 R14 2.06409 -0.00246 -0.00416 -0.00709 -0.01125 2.05284 R15 2.05537 -0.00057 -0.00005 -0.00120 -0.00125 2.05412 A1 2.01879 0.00191 0.00460 0.01177 0.01633 2.03513 A2 2.13742 -0.00157 -0.00657 -0.01228 -0.01887 2.11854 A3 2.12690 -0.00033 0.00208 0.00057 0.00261 2.12952 A4 2.07809 -0.00018 -0.00060 0.00040 -0.00027 2.07782 A5 2.21556 -0.00460 -0.01007 -0.02336 -0.03351 2.18205 A6 1.98939 0.00479 0.01080 0.02321 0.03393 2.02331 A7 1.91182 0.00215 0.01992 -0.00622 0.01274 1.92457 A8 2.00622 -0.00461 -0.00138 -0.03389 -0.03546 1.97076 A9 1.88539 0.00375 0.00380 0.00212 0.00590 1.89128 A10 1.92498 -0.00069 0.00131 -0.02428 -0.02337 1.90161 A11 1.82526 0.00067 0.02148 0.01607 0.03710 1.86236 A12 1.94830 -0.00178 -0.01128 -0.01960 -0.03044 1.91787 A13 1.99428 -0.00461 -0.01273 -0.01538 -0.02843 1.96585 A14 1.89878 0.00333 0.01125 0.01838 0.02848 1.92726 A15 1.83731 0.00067 -0.00079 0.03273 0.03086 1.86817 A16 1.87528 0.00355 -0.01015 0.04452 0.03334 1.90863 A17 1.98813 0.00492 0.01192 0.02483 0.03663 2.02476 A18 2.21499 -0.00460 -0.01207 -0.02259 -0.03478 2.18021 A19 2.07984 -0.00031 0.00039 -0.00190 -0.00162 2.07821 A20 2.13936 -0.00177 -0.00638 -0.01340 -0.01982 2.11953 A21 2.12570 -0.00015 0.00196 0.00188 0.00381 2.12951 A22 2.01806 0.00193 0.00455 0.01157 0.01609 2.03414 A23 3.89161 -0.00086 0.00242 -0.03178 -0.02956 3.86205 A24 3.78561 -0.00110 -0.01206 0.01313 0.00042 3.78604 A25 2.12632 -0.00120 -0.05363 0.04629 -0.00743 2.11889 A26 2.06100 -0.00119 0.02313 -0.05582 -0.03288 2.02813 D1 3.13376 0.00052 -0.00289 0.00678 0.00377 3.13753 D2 0.01214 0.00029 -0.01108 -0.00980 -0.02076 -0.00862 D3 0.00575 0.00018 -0.01133 0.00120 -0.01025 -0.00450 D4 -3.11587 -0.00006 -0.01952 -0.01538 -0.03478 3.13253 D5 -0.08139 -0.00172 0.05544 0.01103 0.06635 -0.01504 D6 -2.25989 0.00094 0.03871 0.07418 0.11303 -2.14686 D7 1.89697 0.00213 0.09234 0.02789 0.12046 2.01743 D8 3.07931 -0.00190 0.04773 -0.00464 0.04281 3.12212 D9 0.90081 0.00076 0.03100 0.05851 0.08949 0.99030 D10 -1.22551 0.00195 0.08464 0.01222 0.09692 -1.12859 D11 -0.97386 -0.00094 0.00807 -0.03260 -0.02418 -0.99804 D12 -3.13765 -0.00037 0.01219 -0.02944 -0.01700 3.12853 D13 3.13773 0.00027 -0.01860 0.02161 0.00276 3.14049 D14 0.97394 0.00084 -0.01448 0.02477 0.00994 0.98388 D15 -0.89489 -0.00089 -0.04979 -0.02027 -0.06996 -0.96485 D16 2.27042 -0.00115 -0.06029 -0.03752 -0.09792 2.17249 D17 -3.08499 0.00223 -0.03442 0.00240 -0.03125 -3.11624 D18 0.08032 0.00197 -0.04492 -0.01486 -0.05922 0.02111 D19 1.21747 -0.00199 -0.03392 -0.06733 -0.10180 1.11567 D20 -1.90041 -0.00225 -0.04442 -0.08459 -0.12977 -2.03018 D21 -0.01610 -0.00020 0.01264 0.00952 0.02201 0.00591 D22 3.11195 0.00017 0.02216 0.01460 0.03660 -3.13463 D23 -3.13286 -0.00053 0.00149 -0.00884 -0.00719 -3.14006 D24 -0.00481 -0.00016 0.01101 -0.00376 0.00740 0.00259 Item Value Threshold Converged? Maximum Force 0.008967 0.000450 NO RMS Force 0.002737 0.000300 NO Maximum Displacement 0.175586 0.001800 NO RMS Displacement 0.074825 0.001200 NO Predicted change in Energy=-1.621185D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.877825 -1.616249 0.266330 2 1 0 -6.389210 -2.485148 0.697974 3 1 0 -7.964092 -1.602599 0.298565 4 6 0 -6.173741 -0.620015 -0.273768 5 1 0 -6.703972 0.233188 -0.700174 6 6 0 -4.674482 -0.563644 -0.344561 7 1 0 -4.238636 -1.452246 0.125307 8 6 0 -4.088658 0.695557 0.325517 9 1 0 -4.513843 1.594096 -0.134052 10 6 0 -2.587852 0.736679 0.266848 11 1 0 -2.068940 -0.130005 0.679363 12 6 0 -1.871177 1.736585 -0.247971 13 1 0 -2.347859 2.618012 -0.667424 14 1 0 -0.784675 1.714135 -0.271680 15 1 0 -4.412654 0.687232 1.377824 16 1 0 -4.376076 -0.587364 -1.404333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086300 0.000000 3 H 1.086831 1.848966 0.000000 4 C 1.334137 2.114103 2.120942 0.000000 5 H 2.093984 3.072986 2.440389 1.091294 0.000000 6 C 2.517118 2.778371 3.509212 1.501987 2.209124 7 H 2.648038 2.453529 3.732512 2.143945 3.098385 8 C 3.623176 3.943115 4.505690 2.537212 2.847050 9 H 4.006873 4.566126 4.723371 2.770753 2.639930 10 C 4.892866 5.001636 5.863206 3.871884 4.258060 11 H 5.050237 4.920547 6.088215 4.242401 4.849593 12 C 6.047522 6.255435 6.969395 4.905740 5.081397 13 H 6.270682 6.651246 7.091458 5.027640 4.966304 14 H 6.964724 7.070009 7.929056 5.872844 6.116771 15 H 3.552254 3.799074 4.361289 2.745556 3.126399 16 H 3.179381 3.474765 4.099320 2.123875 2.566757 6 7 8 9 10 6 C 0.000000 7 H 1.095606 0.000000 8 C 1.542006 2.162323 0.000000 9 H 2.173928 3.069725 1.095152 0.000000 10 C 2.533513 2.745272 1.502515 2.146002 0.000000 11 H 2.832899 2.600554 2.210435 3.100278 1.091137 12 C 3.627521 3.989091 2.515919 2.648956 1.333594 13 H 3.954789 4.557462 2.777075 2.454461 2.114207 14 H 4.508236 4.702490 3.508625 3.733637 2.120584 15 H 2.144727 2.485246 1.101087 1.765903 2.136964 16 H 1.101239 1.762587 2.172759 2.528115 2.782747 11 12 13 14 15 11 H 0.000000 12 C 2.093613 0.000000 13 H 3.072984 1.086315 0.000000 14 H 2.440219 1.086992 1.848553 0.000000 15 H 2.578511 3.194285 3.489173 4.115534 0.000000 16 H 3.142268 3.607275 3.864083 4.413385 3.060447 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 -3.010910 -0.192130 0.158423 2 1 0 -3.053042 -1.271997 0.268702 3 1 0 -3.932518 0.352578 0.345864 4 6 0 -1.881549 0.427213 -0.189252 5 1 0 -1.883225 1.513575 -0.292871 6 6 0 -0.569985 -0.255610 -0.452919 7 1 0 -0.668173 -1.336603 -0.304036 8 6 0 0.571457 0.271323 0.439961 9 1 0 0.683713 1.351942 0.302050 10 6 0 1.876188 -0.428308 0.183556 11 1 0 1.861462 -1.515762 0.271924 12 6 0 3.017724 0.180093 -0.140815 13 1 0 3.076321 1.260481 -0.237805 14 1 0 3.934797 -0.374447 -0.322514 15 1 0 0.269936 0.109234 1.486482 16 1 0 -0.306824 -0.104481 -1.511519 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8151512 1.3289841 1.3039481 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 211.5709985167 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= 3.36D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999230 -0.039158 0.001108 -0.002368 Ang= -4.50 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) = -234.611425824 A.U. after 11 cycles NFock= 11 Conv=0.72D-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 -0.000343425 0.002008728 -0.000391445 2 1 0.000338877 -0.001196209 0.000929154 3 1 -0.000015506 -0.000216502 -0.000487960 4 6 -0.001845973 -0.002031627 0.002340061 5 1 0.000088434 0.000392729 -0.000158569 6 6 -0.000982302 -0.000353415 -0.004130663 7 1 -0.000567156 -0.002114370 -0.000080052 8 6 0.000049482 -0.002518425 0.002798953 9 1 0.000164984 0.001789004 -0.000178511 10 6 0.000762821 0.002441464 -0.001169602 11 1 -0.000170945 -0.000420943 0.000249991 12 6 0.000883269 -0.001526837 0.000060583 13 1 -0.000378652 0.001220645 -0.000767169 14 1 -0.000091072 0.000101906 0.000360934 15 1 -0.000206822 0.001238952 -0.000407523 16 1 0.002313988 0.001184899 0.001031820 ------------------------------------------------------------------- Cartesian Forces: Max 0.004130663 RMS 0.001321463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002885684 RMS 0.000934678 Search for a local minimum. Step number 15 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 15 DE= -1.33D-03 DEPred=-1.62D-03 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 3.9993D+00 1.0378D+00 Trust test= 8.22D-01 RLast= 3.46D-01 DXMaxT set to 2.38D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00132 0.00238 0.01248 0.01278 0.02676 Eigenvalues --- 0.02679 0.02681 0.02682 0.02751 0.03566 Eigenvalues --- 0.04673 0.05585 0.06562 0.07626 0.08932 Eigenvalues --- 0.11774 0.12783 0.15113 0.15794 0.16000 Eigenvalues --- 0.16001 0.16012 0.16396 0.18166 0.20558 Eigenvalues --- 0.20782 0.22050 0.27044 0.28831 0.33186 Eigenvalues --- 0.35875 0.37195 0.37229 0.37230 0.37230 Eigenvalues --- 0.37232 0.37272 0.37339 0.37365 0.45290 Eigenvalues --- 0.53879 0.56020 RFO step: Lambda=-6.08480449D-04 EMin= 1.31620816D-03 Quartic linear search produced a step of -0.11481. Iteration 1 RMS(Cart)= 0.05542245 RMS(Int)= 0.00129322 Iteration 2 RMS(Cart)= 0.00168425 RMS(Int)= 0.00003418 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00003417 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05281 0.00148 0.00126 0.00305 0.00431 2.05712 R2 2.05381 0.00000 0.00017 0.00028 0.00046 2.05427 R3 2.52115 -0.00042 0.00101 0.00019 0.00120 2.52236 R4 2.06225 0.00033 0.00072 0.00001 0.00074 2.06298 R5 2.83834 0.00192 -0.00053 0.00660 0.00606 2.84441 R6 2.07039 0.00145 0.00240 0.00117 0.00357 2.07396 R7 2.91397 0.00269 0.00264 0.00777 0.01041 2.92438 R8 2.08104 -0.00039 0.00051 -0.00426 -0.00375 2.07729 R9 2.06954 0.00148 0.00186 0.00215 0.00401 2.07355 R10 2.83934 0.00111 0.00067 0.00508 0.00575 2.84509 R11 2.08075 -0.00034 0.00002 -0.00375 -0.00374 2.07701 R12 2.06195 0.00035 0.00082 0.00006 0.00088 2.06283 R13 2.52013 0.00020 0.00097 0.00148 0.00245 2.52258 R14 2.05284 0.00145 0.00129 0.00299 0.00428 2.05712 R15 2.05412 -0.00010 0.00014 0.00012 0.00026 2.05438 A1 2.03513 -0.00023 -0.00188 0.00041 -0.00147 2.03366 A2 2.11854 0.00054 0.00217 -0.00094 0.00123 2.11977 A3 2.12952 -0.00030 -0.00030 0.00052 0.00022 2.12973 A4 2.07782 -0.00034 0.00003 -0.00012 -0.00008 2.07774 A5 2.18205 0.00125 0.00385 -0.00026 0.00360 2.18564 A6 2.02331 -0.00092 -0.00390 0.00035 -0.00354 2.01977 A7 1.92457 -0.00113 -0.00146 -0.00576 -0.00715 1.91741 A8 1.97076 -0.00074 0.00407 -0.00049 0.00360 1.97436 A9 1.89128 0.00289 -0.00068 0.02591 0.02523 1.91651 A10 1.90161 0.00171 0.00268 0.00919 0.01191 1.91352 A11 1.86236 -0.00060 -0.00426 0.00614 0.00190 1.86426 A12 1.91787 0.00027 0.00349 -0.00388 -0.00047 1.91740 A13 1.96585 0.00045 0.00326 -0.00502 -0.00181 1.96404 A14 1.92726 -0.00117 -0.00327 -0.01177 -0.01498 1.91228 A15 1.86817 -0.00067 -0.00354 -0.00241 -0.00584 1.86233 A16 1.90863 0.00051 -0.00383 0.00636 0.00255 1.91118 A17 2.02476 -0.00109 -0.00421 0.00001 -0.00419 2.02057 A18 2.18021 0.00140 0.00399 0.00065 0.00465 2.18486 A19 2.07821 -0.00030 0.00019 -0.00069 -0.00050 2.07772 A20 2.11953 0.00045 0.00228 -0.00155 0.00072 2.12026 A21 2.12951 -0.00030 -0.00044 0.00090 0.00046 2.12997 A22 2.03414 -0.00015 -0.00185 0.00065 -0.00120 2.03294 A23 3.86205 0.00215 0.00339 0.02542 0.02883 3.89088 A24 3.78604 -0.00040 -0.00005 -0.00628 -0.00631 3.77973 A25 2.11889 -0.00119 0.00085 -0.02648 -0.02562 2.09327 A26 2.02813 0.00049 0.00377 0.01771 0.02144 2.04956 D1 3.13753 0.00024 -0.00043 0.00664 0.00622 -3.13943 D2 -0.00862 0.00026 0.00238 -0.00046 0.00191 -0.00671 D3 -0.00450 0.00045 0.00118 0.01328 0.01448 0.00998 D4 3.13253 0.00048 0.00399 0.00618 0.01016 -3.14050 D5 -0.01504 0.00037 -0.00762 0.10784 0.10022 0.08518 D6 -2.14686 -0.00050 -0.01298 0.10052 0.08754 -2.05933 D7 2.01743 0.00069 -0.01383 0.12700 0.11316 2.13059 D8 3.12212 0.00039 -0.00491 0.10094 0.09604 -3.06503 D9 0.99030 -0.00047 -0.01027 0.09362 0.08335 1.07365 D10 -1.12859 0.00071 -0.01113 0.12009 0.10897 -1.01962 D11 -0.99804 -0.00080 0.00278 -0.01110 -0.00838 -1.00642 D12 3.12853 0.00020 0.00195 0.01058 0.01255 3.14108 D13 3.14049 -0.00009 -0.00032 -0.01005 -0.01039 3.13011 D14 0.98388 0.00091 -0.00114 0.01163 0.01055 0.99442 D15 -0.96485 -0.00072 0.00803 -0.11420 -0.10615 -1.07100 D16 2.17249 -0.00075 0.01124 -0.12339 -0.11210 2.06039 D17 -3.11624 -0.00052 0.00359 -0.09681 -0.09333 3.07362 D18 0.02111 -0.00055 0.00680 -0.10600 -0.09928 -0.07818 D19 1.11567 0.00068 0.01169 -0.09076 -0.07902 1.03665 D20 -2.03018 0.00065 0.01490 -0.09995 -0.08497 -2.11515 D21 0.00591 -0.00012 -0.00253 0.00510 0.00260 0.00851 D22 -3.13463 -0.00030 -0.00420 -0.00119 -0.00537 -3.14000 D23 -3.14006 -0.00016 0.00083 -0.00434 -0.00354 3.13959 D24 0.00259 -0.00033 -0.00085 -0.01064 -0.01151 -0.00892 Item Value Threshold Converged? Maximum Force 0.002886 0.000450 NO RMS Force 0.000935 0.000300 NO Maximum Displacement 0.175158 0.001800 NO RMS Displacement 0.055481 0.001200 NO Predicted change in Energy=-3.679727D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.875107 -1.604869 0.273271 2 1 0 -6.382881 -2.453189 0.745583 3 1 0 -7.962082 -1.604559 0.287908 4 6 0 -6.174671 -0.623818 -0.299921 5 1 0 -6.708729 0.209530 -0.760447 6 6 0 -4.672522 -0.551985 -0.363220 7 1 0 -4.237467 -1.468635 0.055076 8 6 0 -4.091646 0.680889 0.369865 9 1 0 -4.515476 1.600201 -0.053508 10 6 0 -2.588896 0.739217 0.298871 11 1 0 -2.059333 -0.099377 0.754859 12 6 0 -1.883421 1.714649 -0.277993 13 1 0 -2.370637 2.568191 -0.746065 14 1 0 -0.796581 1.704280 -0.300899 15 1 0 -4.408076 0.642363 1.421733 16 1 0 -4.346167 -0.494675 -1.411347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088582 0.000000 3 H 1.087074 1.850275 0.000000 4 C 1.334774 2.117316 2.121848 0.000000 5 H 2.094827 3.076423 2.441488 1.091683 0.000000 6 C 2.522908 2.787355 3.514696 1.505197 2.209939 7 H 2.650153 2.459460 3.734360 2.143011 3.096523 8 C 3.603009 3.900431 4.495583 2.547521 2.889448 9 H 3.993385 4.533842 4.718703 2.785661 2.691485 10 C 4.885386 4.978486 5.862128 3.882550 4.286695 11 H 5.068541 4.922761 6.109506 4.280607 4.899842 12 C 6.019969 6.218016 6.948922 4.887098 5.077572 13 H 6.224446 6.598285 7.053028 4.985844 4.937867 14 H 6.944683 7.041763 7.914514 5.860366 6.115469 15 H 3.529201 3.733561 4.354903 2.772754 3.200353 16 H 3.235121 3.554762 4.146584 2.143682 2.549760 6 7 8 9 10 6 C 0.000000 7 H 1.097494 0.000000 8 C 1.547517 2.177340 0.000000 9 H 2.180020 3.083316 1.097274 0.000000 10 C 2.539107 2.766195 1.505557 2.139433 0.000000 11 H 2.878144 2.666239 2.210731 3.094294 1.091604 12 C 3.594993 3.973131 2.522823 2.644088 1.334892 13 H 3.896247 4.519164 2.787307 2.452952 2.117705 14 H 4.485258 4.694019 3.514927 3.728567 2.122137 15 H 2.163898 2.520550 1.099108 1.762193 2.140004 16 H 1.099255 1.763750 2.149289 2.502178 2.745056 11 12 13 14 15 11 H 0.000000 12 C 2.094855 0.000000 13 H 3.076621 1.088579 0.000000 14 H 2.441792 1.087131 1.849910 0.000000 15 H 2.551763 3.226879 3.543912 4.139810 0.000000 16 H 3.174636 3.497244 3.704924 4.320655 3.053363 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 -3.000267 -0.211208 0.144418 2 1 0 -3.025760 -1.298462 0.191770 3 1 0 -3.931100 0.306109 0.362735 4 6 0 -1.883118 0.446067 -0.174313 5 1 0 -1.901398 1.537073 -0.208143 6 6 0 -0.558624 -0.195276 -0.490559 7 1 0 -0.667310 -1.287270 -0.505751 8 6 0 0.561158 0.202151 0.500878 9 1 0 0.680927 1.292829 0.510213 10 6 0 1.879343 -0.447029 0.172769 11 1 0 1.891152 -1.538192 0.201457 12 6 0 2.997975 0.204869 -0.152233 13 1 0 3.030373 1.292132 -0.194823 14 1 0 3.923658 -0.317004 -0.381609 15 1 0 0.250207 -0.090190 1.513738 16 1 0 -0.229549 0.105529 -1.495341 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2256369 1.3339463 1.3137375 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 211.4034768665 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: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998787 -0.049227 0.000654 -0.001080 Ang= -5.65 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) = -234.611664457 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 0.001051796 0.000837129 -0.000637174 2 1 -0.000201157 -0.000116906 -0.000059516 3 1 0.000227281 0.000251665 0.000127485 4 6 -0.000122819 -0.000806040 0.000519592 5 1 -0.000079998 0.000062284 0.000038551 6 6 -0.000135327 0.000961183 -0.000530728 7 1 -0.000022966 -0.000175485 0.000115678 8 6 0.001187097 0.000029043 0.000957024 9 1 -0.000528541 0.000056560 -0.000308973 10 6 0.000454603 0.001366530 -0.000644340 11 1 0.000077843 -0.000113949 0.000022894 12 6 -0.000919508 -0.000980962 0.000654766 13 1 0.000143132 0.000080501 0.000036257 14 1 -0.000239743 -0.000239941 -0.000038380 15 1 -0.000503546 -0.000119623 0.000269986 16 1 -0.000388149 -0.001091987 -0.000523119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366530 RMS 0.000543305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001652017 RMS 0.000438025 Search for a local minimum. Step number 16 out of a maximum of 75 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 15 16 DE= -2.39D-04 DEPred=-3.68D-04 R= 6.49D-01 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 3.9993D+00 1.0343D+00 Trust test= 6.49D-01 RLast= 3.45D-01 DXMaxT set to 2.38D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00167 0.00238 0.01250 0.01285 0.02675 Eigenvalues --- 0.02679 0.02681 0.02683 0.02835 0.03739 Eigenvalues --- 0.04708 0.05334 0.06528 0.08188 0.09671 Eigenvalues --- 0.11760 0.12677 0.14905 0.15697 0.15999 Eigenvalues --- 0.16000 0.16012 0.16426 0.18156 0.19439 Eigenvalues --- 0.20739 0.22035 0.27576 0.28816 0.33179 Eigenvalues --- 0.35244 0.37196 0.37201 0.37230 0.37230 Eigenvalues --- 0.37230 0.37282 0.37301 0.37348 0.45302 Eigenvalues --- 0.53925 0.56077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-2.83369549D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79901 0.20099 Iteration 1 RMS(Cart)= 0.00985480 RMS(Int)= 0.00005567 Iteration 2 RMS(Cart)= 0.00007060 RMS(Int)= 0.00000643 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05712 -0.00003 -0.00087 0.00088 0.00001 2.05714 R2 2.05427 -0.00022 -0.00009 -0.00044 -0.00054 2.05374 R3 2.52236 -0.00152 -0.00024 -0.00237 -0.00261 2.51975 R4 2.06298 0.00007 -0.00015 0.00057 0.00042 2.06341 R5 2.84441 -0.00088 -0.00122 -0.00093 -0.00215 2.84226 R6 2.07396 0.00018 -0.00072 0.00185 0.00114 2.07510 R7 2.92438 0.00038 -0.00209 0.00205 -0.00004 2.92434 R8 2.07729 0.00033 0.00075 0.00101 0.00177 2.07906 R9 2.07355 0.00037 -0.00081 0.00199 0.00118 2.07473 R10 2.84509 -0.00047 -0.00116 -0.00090 -0.00206 2.84303 R11 2.07701 0.00041 0.00075 0.00108 0.00183 2.07885 R12 2.06283 0.00014 -0.00018 0.00071 0.00053 2.06337 R13 2.52258 -0.00165 -0.00049 -0.00236 -0.00285 2.51973 R14 2.05712 -0.00002 -0.00086 0.00089 0.00003 2.05715 R15 2.05438 -0.00024 -0.00005 -0.00055 -0.00060 2.05378 A1 2.03366 -0.00004 0.00030 -0.00076 -0.00046 2.03320 A2 2.11977 0.00039 -0.00025 0.00308 0.00283 2.12260 A3 2.12973 -0.00035 -0.00004 -0.00231 -0.00235 2.12738 A4 2.07774 -0.00002 0.00002 -0.00043 -0.00042 2.07731 A5 2.18564 -0.00008 -0.00072 0.00206 0.00133 2.18698 A6 2.01977 0.00010 0.00071 -0.00167 -0.00096 2.01881 A7 1.91741 0.00012 0.00144 -0.00343 -0.00200 1.91541 A8 1.97436 -0.00102 -0.00072 -0.00499 -0.00572 1.96864 A9 1.91651 -0.00016 -0.00507 0.00236 -0.00271 1.91380 A10 1.91352 0.00013 -0.00239 0.00146 -0.00096 1.91256 A11 1.86426 -0.00033 -0.00038 -0.00255 -0.00294 1.86132 A12 1.91740 -0.00028 0.00009 -0.00329 -0.00319 1.91421 A13 1.96404 0.00011 0.00036 0.00222 0.00260 1.96664 A14 1.91228 0.00012 0.00301 -0.00085 0.00217 1.91445 A15 1.86233 0.00002 0.00117 -0.00188 -0.00070 1.86163 A16 1.91118 0.00030 -0.00051 0.00306 0.00257 1.91375 A17 2.02057 -0.00007 0.00084 -0.00263 -0.00179 2.01878 A18 2.18486 0.00018 -0.00093 0.00300 0.00207 2.18692 A19 2.07772 -0.00011 0.00010 -0.00042 -0.00032 2.07739 A20 2.12026 0.00034 -0.00015 0.00273 0.00259 2.12285 A21 2.12997 -0.00036 -0.00009 -0.00242 -0.00251 2.12746 A22 2.03294 0.00003 0.00024 -0.00031 -0.00007 2.03287 A23 3.89088 -0.00118 -0.00579 -0.00263 -0.00843 3.88244 A24 3.77973 -0.00026 0.00127 -0.00517 -0.00390 3.77583 A25 2.09327 0.00088 0.00515 0.00791 0.01305 2.10632 A26 2.04956 -0.00046 -0.00431 -0.00212 -0.00641 2.04315 D1 -3.13943 -0.00004 -0.00125 0.00155 0.00030 -3.13913 D2 -0.00671 -0.00016 -0.00038 -0.00487 -0.00525 -0.01197 D3 0.00998 -0.00016 -0.00291 -0.00019 -0.00310 0.00688 D4 -3.14050 -0.00027 -0.00204 -0.00661 -0.00865 3.13404 D5 0.08518 -0.00002 -0.02014 0.00542 -0.01471 0.07046 D6 -2.05933 0.00044 -0.01759 0.00960 -0.00800 -2.06732 D7 2.13059 -0.00044 -0.02274 0.00170 -0.02104 2.10954 D8 -3.06503 -0.00013 -0.01930 -0.00080 -0.02010 -3.08513 D9 1.07365 0.00033 -0.01675 0.00338 -0.01338 1.06027 D10 -1.01962 -0.00055 -0.02190 -0.00453 -0.02643 -1.04605 D11 -1.00642 -0.00020 0.00168 -0.00340 -0.00171 -1.00813 D12 3.14108 -0.00023 -0.00252 -0.00146 -0.00399 3.13709 D13 3.13011 0.00026 0.00209 0.00347 0.00557 3.13567 D14 0.99442 0.00023 -0.00212 0.00540 0.00328 0.99771 D15 -1.07100 0.00003 0.02134 -0.01115 0.01019 -1.06081 D16 2.06039 -0.00005 0.02253 -0.01650 0.00603 2.06642 D17 3.07362 0.00022 0.01876 -0.00784 0.01093 3.08454 D18 -0.07818 0.00014 0.01995 -0.01319 0.00677 -0.07141 D19 1.03665 -0.00004 0.01588 -0.00685 0.00903 1.04568 D20 -2.11515 -0.00013 0.01708 -0.01220 0.00488 -2.11027 D21 0.00851 0.00011 -0.00052 0.00456 0.00404 0.01255 D22 -3.14000 0.00018 0.00108 0.00563 0.00671 -3.13329 D23 3.13959 0.00002 0.00071 -0.00096 -0.00025 3.13934 D24 -0.00892 0.00010 0.00231 0.00010 0.00242 -0.00650 Item Value Threshold Converged? Maximum Force 0.001652 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.038803 0.001800 NO RMS Displacement 0.009860 0.001200 NO Predicted change in Energy=-4.095657D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.872484 -1.604077 0.273137 2 1 0 -6.384647 -2.460342 0.735578 3 1 0 -7.958951 -1.593568 0.297469 4 6 0 -6.171137 -0.623651 -0.296791 5 1 0 -6.704058 0.216743 -0.746229 6 6 0 -4.670225 -0.555495 -0.366178 7 1 0 -4.237244 -1.470357 0.059695 8 6 0 -4.091808 0.680479 0.363577 9 1 0 -4.519166 1.596429 -0.065123 10 6 0 -2.590069 0.742806 0.297870 11 1 0 -2.061529 -0.098537 0.750645 12 6 0 -1.883627 1.719061 -0.272898 13 1 0 -2.366833 2.576249 -0.738492 14 1 0 -0.797142 1.704177 -0.295059 15 1 0 -4.414885 0.643505 1.414494 16 1 0 -4.349886 -0.515208 -1.417929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088589 0.000000 3 H 1.086790 1.849775 0.000000 4 C 1.333394 2.117735 2.118999 0.000000 5 H 2.093528 3.076452 2.437475 1.091907 0.000000 6 C 2.521546 2.789543 3.511942 1.504060 2.208453 7 H 2.647249 2.459315 3.731329 2.141013 3.095317 8 C 3.599936 3.906438 4.486698 2.541743 2.875860 9 H 3.986949 4.536357 4.705281 2.776947 2.672301 10 C 4.883396 4.985034 5.855214 3.878773 4.276890 11 H 5.063591 4.926226 6.100825 4.273376 4.888057 12 C 6.019144 6.224437 6.943226 4.885859 5.071248 13 H 6.228918 6.609309 7.052118 4.990711 4.937494 14 H 6.940977 7.044547 7.906814 5.856502 6.108000 15 H 3.520528 3.738282 4.337354 2.760182 3.176659 16 H 3.226274 3.544205 4.138937 2.141417 2.555202 6 7 8 9 10 6 C 0.000000 7 H 1.098095 0.000000 8 C 1.547495 2.177061 0.000000 9 H 2.178126 3.082246 1.097899 0.000000 10 C 2.540393 2.769116 1.504467 2.140527 0.000000 11 H 2.874265 2.663275 2.208782 3.094894 1.091887 12 C 3.598254 3.977753 2.521867 2.646559 1.333383 13 H 3.905388 4.528859 2.789989 2.458864 2.117876 14 H 4.484634 4.694445 3.512346 3.730676 2.119053 15 H 2.161849 2.517031 1.100079 1.763011 2.141650 16 H 1.100191 1.763057 2.161026 2.513514 2.761072 11 12 13 14 15 11 H 0.000000 12 C 2.093550 0.000000 13 H 3.076560 1.088595 0.000000 14 H 2.437611 1.086813 1.849614 0.000000 15 H 2.555309 3.226667 3.544766 4.139524 0.000000 16 H 3.180079 3.519302 3.735136 4.336876 3.060957 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 -2.998649 -0.206973 0.149134 2 1 0 -3.032707 -1.293658 0.203728 3 1 0 -3.923421 0.318845 0.371448 4 6 0 -1.880705 0.441753 -0.178429 5 1 0 -1.893680 1.532861 -0.218131 6 6 0 -0.559741 -0.205917 -0.491115 7 1 0 -0.670343 -1.298372 -0.479968 8 6 0 0.560400 0.212023 0.491409 9 1 0 0.676430 1.303678 0.476993 10 6 0 1.878988 -0.442038 0.180037 11 1 0 1.887660 -1.533033 0.223303 12 6 0 2.999151 0.201247 -0.150613 13 1 0 3.037710 1.287609 -0.208654 14 1 0 3.921636 -0.328851 -0.372378 15 1 0 0.244809 -0.058231 1.510005 16 1 0 -0.244764 0.068590 -1.508885 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2686606 1.3347702 1.3144608 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 211.4862776406 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: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.008535 -0.000049 0.000190 Ang= 0.98 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) = -234.611707196 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059655 -0.000099261 0.000088748 2 1 -0.000062149 0.000003588 -0.000030031 3 1 -0.000031383 -0.000017692 -0.000020815 4 6 -0.000022598 0.000331926 0.000108627 5 1 -0.000072560 -0.000055758 0.000009808 6 6 0.000142150 -0.000408016 -0.000436674 7 1 -0.000065686 0.000040173 -0.000024060 8 6 0.000219988 0.000400984 0.000408005 9 1 -0.000120241 -0.000021019 -0.000033924 10 6 -0.000136951 -0.000250922 -0.000071480 11 1 0.000074211 0.000042799 -0.000013364 12 6 -0.000018068 0.000113338 -0.000104757 13 1 0.000037448 -0.000020135 0.000028526 14 1 0.000023023 0.000008962 0.000044457 15 1 -0.000145501 -0.000095595 -0.000278117 16 1 0.000118662 0.000026629 0.000325050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436674 RMS 0.000163690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338167 RMS 0.000098903 Search for a local minimum. Step number 17 out of a maximum of 75 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 15 16 17 DE= -4.27D-05 DEPred=-4.10D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.57D-02 DXNew= 3.9993D+00 1.6722D-01 Trust test= 1.04D+00 RLast= 5.57D-02 DXMaxT set to 2.38D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00166 0.00238 0.01251 0.01291 0.02644 Eigenvalues --- 0.02680 0.02681 0.02684 0.02819 0.03687 Eigenvalues --- 0.04707 0.05233 0.06568 0.07911 0.10438 Eigenvalues --- 0.11845 0.13015 0.15011 0.15556 0.15993 Eigenvalues --- 0.16000 0.16012 0.16285 0.17757 0.18882 Eigenvalues --- 0.20763 0.22026 0.27757 0.28816 0.33264 Eigenvalues --- 0.35750 0.37192 0.37206 0.37230 0.37230 Eigenvalues --- 0.37231 0.37259 0.37341 0.37397 0.45322 Eigenvalues --- 0.53926 0.56451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-1.66234358D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97583 0.01035 0.01382 Iteration 1 RMS(Cart)= 0.00400416 RMS(Int)= 0.00000659 Iteration 2 RMS(Cart)= 0.00000893 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05714 -0.00004 -0.00006 0.00007 0.00001 2.05715 R2 2.05374 0.00003 0.00001 0.00009 0.00010 2.05383 R3 2.51975 0.00012 0.00005 0.00033 0.00038 2.52013 R4 2.06341 -0.00001 -0.00002 -0.00004 -0.00006 2.06334 R5 2.84226 0.00013 -0.00003 0.00092 0.00088 2.84315 R6 2.07510 -0.00007 -0.00008 -0.00007 -0.00014 2.07496 R7 2.92434 0.00010 -0.00014 0.00060 0.00046 2.92480 R8 2.07906 -0.00027 0.00001 -0.00103 -0.00103 2.07803 R9 2.07473 0.00004 -0.00008 0.00029 0.00020 2.07493 R10 2.84303 -0.00001 -0.00003 0.00018 0.00015 2.84318 R11 2.07885 -0.00022 0.00001 -0.00082 -0.00081 2.07803 R12 2.06337 0.00000 -0.00003 -0.00001 -0.00004 2.06333 R13 2.51973 0.00011 0.00004 0.00033 0.00037 2.52010 R14 2.05715 -0.00005 -0.00006 0.00007 0.00001 2.05715 R15 2.05378 0.00002 0.00001 0.00005 0.00006 2.05384 A1 2.03320 -0.00004 0.00003 -0.00031 -0.00028 2.03292 A2 2.12260 0.00006 -0.00009 0.00052 0.00043 2.12303 A3 2.12738 -0.00003 0.00005 -0.00021 -0.00015 2.12723 A4 2.07731 -0.00007 0.00001 -0.00052 -0.00051 2.07680 A5 2.18698 -0.00005 -0.00008 -0.00051 -0.00059 2.18638 A6 2.01881 0.00012 0.00007 0.00104 0.00112 2.01993 A7 1.91541 0.00004 0.00015 -0.00079 -0.00064 1.91477 A8 1.96864 -0.00030 0.00009 -0.00203 -0.00195 1.96670 A9 1.91380 0.00034 -0.00028 0.00324 0.00295 1.91675 A10 1.91256 0.00012 -0.00014 0.00046 0.00031 1.91287 A11 1.86132 -0.00011 0.00004 -0.00034 -0.00030 1.86102 A12 1.91421 0.00000 0.00008 -0.00101 -0.00093 1.91328 A13 1.96664 -0.00010 -0.00004 -0.00059 -0.00062 1.96602 A14 1.91445 0.00004 0.00015 0.00012 0.00027 1.91472 A15 1.86163 -0.00003 0.00010 -0.00003 0.00006 1.86169 A16 1.91375 0.00025 -0.00010 0.00267 0.00257 1.91632 A17 2.01878 0.00011 0.00010 0.00092 0.00102 2.01980 A18 2.18692 -0.00004 -0.00011 -0.00036 -0.00048 2.18645 A19 2.07739 -0.00007 0.00001 -0.00055 -0.00053 2.07686 A20 2.12285 0.00004 -0.00007 0.00030 0.00023 2.12308 A21 2.12746 -0.00003 0.00005 -0.00026 -0.00020 2.12725 A22 2.03287 0.00000 0.00002 -0.00005 -0.00003 2.03284 A23 3.88244 0.00004 -0.00019 0.00120 0.00101 3.88345 A24 3.77583 -0.00002 0.00018 -0.00104 -0.00086 3.77497 A25 2.10632 -0.00007 0.00004 0.00037 0.00041 2.10673 A26 2.04315 -0.00020 -0.00014 -0.00188 -0.00202 2.04114 D1 -3.13913 -0.00003 -0.00009 -0.00136 -0.00145 -3.14058 D2 -0.01197 -0.00001 0.00010 -0.00078 -0.00068 -0.01265 D3 0.00688 0.00001 -0.00013 -0.00002 -0.00014 0.00673 D4 3.13404 0.00003 0.00007 0.00056 0.00063 3.13466 D5 0.07046 -0.00006 -0.00103 -0.00714 -0.00817 0.06230 D6 -2.06732 -0.00003 -0.00102 -0.00575 -0.00677 -2.07409 D7 2.10954 0.00003 -0.00106 -0.00612 -0.00718 2.10237 D8 -3.08513 -0.00004 -0.00084 -0.00659 -0.00743 -3.09256 D9 1.06027 -0.00001 -0.00083 -0.00520 -0.00603 1.05424 D10 -1.04605 0.00005 -0.00087 -0.00557 -0.00644 -1.05249 D11 -1.00813 -0.00001 0.00016 -0.00032 -0.00017 -1.00830 D12 3.13709 0.00000 -0.00008 0.00066 0.00059 3.13767 D13 3.13567 0.00006 0.00001 0.00176 0.00177 3.13744 D14 0.99771 0.00007 -0.00023 0.00275 0.00252 1.00023 D15 -1.06081 0.00002 0.00122 0.00390 0.00512 -1.05569 D16 2.06642 0.00004 0.00140 0.00454 0.00594 2.07237 D17 3.08454 0.00006 0.00103 0.00552 0.00655 3.09109 D18 -0.07141 0.00008 0.00121 0.00616 0.00737 -0.06404 D19 1.04568 -0.00008 0.00087 0.00394 0.00481 1.05049 D20 -2.11027 -0.00006 0.00106 0.00458 0.00563 -2.10464 D21 0.01255 0.00000 -0.00013 0.00049 0.00035 0.01290 D22 -3.13329 -0.00004 -0.00009 -0.00108 -0.00117 -3.13446 D23 3.13934 0.00003 0.00005 0.00116 0.00121 3.14055 D24 -0.00650 -0.00002 0.00010 -0.00041 -0.00031 -0.00681 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.010807 0.001800 NO RMS Displacement 0.004005 0.001200 NO Predicted change in Energy=-2.736652D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.873408 -1.604428 0.272493 2 1 0 -6.386797 -2.463719 0.730611 3 1 0 -7.959897 -1.592503 0.297482 4 6 0 -6.171096 -0.622700 -0.294463 5 1 0 -6.703729 0.219638 -0.740510 6 6 0 -4.669637 -0.557304 -0.364832 7 1 0 -4.238651 -1.471239 0.064844 8 6 0 -4.091415 0.680813 0.361952 9 1 0 -4.518944 1.595153 -0.070276 10 6 0 -2.589597 0.742486 0.295662 11 1 0 -2.060334 -0.099823 0.745735 12 6 0 -1.883318 1.720693 -0.272417 13 1 0 -2.366499 2.579793 -0.734511 14 1 0 -0.796794 1.706032 -0.294408 15 1 0 -4.416768 0.646227 1.411798 16 1 0 -4.346808 -0.520905 -1.415394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088596 0.000000 3 H 1.086842 1.849665 0.000000 4 C 1.333594 2.118172 2.119133 0.000000 5 H 2.093366 3.076531 2.437055 1.091874 0.000000 6 C 2.521756 2.789811 3.512279 1.504528 2.209593 7 H 2.646280 2.458209 3.730481 2.140902 3.095847 8 C 3.601363 3.910597 4.487457 2.540689 2.872680 9 H 3.987268 4.539243 4.704949 2.774660 2.667310 10 C 4.884627 4.988753 5.855962 3.878029 4.274705 11 H 5.064926 4.930164 6.101956 4.272444 4.885908 12 C 6.021159 6.228699 6.944556 4.886411 5.070369 13 H 6.231692 6.614105 7.054017 4.992450 4.937807 14 H 6.943037 7.048803 7.908268 5.857142 6.107394 15 H 3.521157 3.743901 4.336746 2.756659 3.169322 16 H 3.225941 3.541387 4.139647 2.143566 2.561045 6 7 8 9 10 6 C 0.000000 7 H 1.098020 0.000000 8 C 1.547737 2.177448 0.000000 9 H 2.177738 3.082139 1.098007 0.000000 10 C 2.540132 2.770061 1.504545 2.140871 0.000000 11 H 2.872475 2.662604 2.209518 3.095736 1.091866 12 C 3.600192 3.981177 2.521798 2.646346 1.333579 13 H 3.909282 4.533738 2.789927 2.458403 2.118189 14 H 4.486264 4.697925 3.512323 3.730540 2.119138 15 H 2.160750 2.515885 1.099649 1.762794 2.143264 16 H 1.099648 1.762367 2.160628 2.513300 2.758924 11 12 13 14 15 11 H 0.000000 12 C 2.093382 0.000000 13 H 3.076557 1.088598 0.000000 14 H 2.437118 1.086846 1.849628 0.000000 15 H 2.559885 3.226365 3.542446 4.139872 0.000000 16 H 3.174233 3.521355 3.741597 4.338024 3.059430 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 -2.999785 -0.204474 0.150093 2 1 0 -3.036640 -1.290800 0.209925 3 1 0 -3.923763 0.324480 0.368489 4 6 0 -1.880199 0.440399 -0.180268 5 1 0 -1.891724 1.531241 -0.226309 6 6 0 -0.560286 -0.212529 -0.488682 7 1 0 -0.672450 -1.304510 -0.463284 8 6 0 0.560814 0.217086 0.488075 9 1 0 0.676195 1.308649 0.459829 10 6 0 1.879032 -0.440471 0.182173 11 1 0 1.887610 -1.531140 0.232556 12 6 0 3.000212 0.200099 -0.151078 13 1 0 3.039980 1.286076 -0.215268 14 1 0 3.922748 -0.332146 -0.367587 15 1 0 0.244324 -0.040285 1.509262 16 1 0 -0.245004 0.047770 -1.509499 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2955528 1.3343315 1.3137331 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 211.4722677893 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: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004561 0.000006 0.000080 Ang= 0.52 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) = -234.611710122 A.U. after 8 cycles NFock= 8 Conv=0.46D-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 0.000097478 0.000025107 -0.000043325 2 1 -0.000031417 0.000051033 0.000000173 3 1 -0.000002734 0.000005524 -0.000001095 4 6 0.000085305 -0.000070905 -0.000027861 5 1 0.000007224 -0.000003959 -0.000003354 6 6 -0.000155846 -0.000184278 0.000086101 7 1 -0.000024013 0.000012347 0.000001357 8 6 0.000221155 0.000135881 -0.000074107 9 1 -0.000026436 -0.000027119 0.000036248 10 6 -0.000089311 0.000100904 -0.000007530 11 1 -0.000003281 0.000002554 0.000003313 12 6 -0.000077523 -0.000005527 0.000040384 13 1 0.000026356 -0.000053849 0.000001004 14 1 0.000001756 -0.000008029 0.000003990 15 1 0.000005656 -0.000022807 0.000032344 16 1 -0.000034368 0.000043123 -0.000047641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221155 RMS 0.000065718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153022 RMS 0.000041478 Search for a local minimum. Step number 18 out of a maximum of 75 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 14 15 16 17 18 DE= -2.93D-06 DEPred=-2.74D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 3.9993D+00 7.1021D-02 Trust test= 1.07D+00 RLast= 2.37D-02 DXMaxT set to 2.38D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00206 0.00239 0.01250 0.01289 0.02522 Eigenvalues --- 0.02680 0.02681 0.02749 0.02876 0.03713 Eigenvalues --- 0.04817 0.05424 0.06494 0.07443 0.10393 Eigenvalues --- 0.11716 0.13110 0.14595 0.15664 0.15988 Eigenvalues --- 0.16000 0.16012 0.16295 0.17913 0.19248 Eigenvalues --- 0.21037 0.22025 0.28529 0.28845 0.33298 Eigenvalues --- 0.35830 0.37118 0.37212 0.37229 0.37230 Eigenvalues --- 0.37231 0.37250 0.37337 0.37368 0.45526 Eigenvalues --- 0.53924 0.56483 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-2.44886777D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.79962 0.22931 -0.01899 -0.00993 Iteration 1 RMS(Cart)= 0.00237983 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05715 -0.00006 0.00004 -0.00019 -0.00015 2.05700 R2 2.05383 0.00000 -0.00003 0.00005 0.00002 2.05385 R3 2.52013 -0.00011 -0.00014 0.00000 -0.00014 2.51999 R4 2.06334 0.00000 0.00003 -0.00003 0.00001 2.06335 R5 2.84315 -0.00015 -0.00018 -0.00040 -0.00058 2.84256 R6 2.07496 -0.00002 0.00010 -0.00015 -0.00006 2.07490 R7 2.92480 0.00012 0.00001 0.00035 0.00036 2.92516 R8 2.07803 0.00004 0.00022 -0.00014 0.00008 2.07811 R9 2.07493 -0.00003 0.00003 -0.00007 -0.00004 2.07489 R10 2.84318 -0.00014 -0.00003 -0.00058 -0.00061 2.84257 R11 2.07803 0.00003 0.00018 -0.00010 0.00008 2.07812 R12 2.06333 0.00000 0.00003 -0.00002 0.00001 2.06334 R13 2.52010 -0.00010 -0.00013 0.00001 -0.00012 2.51998 R14 2.05715 -0.00006 0.00004 -0.00019 -0.00015 2.05700 R15 2.05384 0.00000 -0.00003 0.00004 0.00002 2.05386 A1 2.03292 0.00000 0.00003 -0.00007 -0.00004 2.03288 A2 2.12303 0.00002 0.00001 0.00015 0.00015 2.12318 A3 2.12723 -0.00001 -0.00003 -0.00008 -0.00011 2.12712 A4 2.07680 -0.00001 0.00009 -0.00016 -0.00007 2.07673 A5 2.18638 0.00002 0.00019 -0.00002 0.00018 2.18656 A6 2.01993 -0.00002 -0.00029 0.00017 -0.00011 2.01981 A7 1.91477 0.00000 0.00000 0.00018 0.00018 1.91495 A8 1.96670 0.00002 0.00026 -0.00044 -0.00018 1.96652 A9 1.91675 -0.00005 -0.00042 0.00000 -0.00042 1.91634 A10 1.91287 0.00000 0.00003 0.00018 0.00020 1.91308 A11 1.86102 0.00003 -0.00001 0.00028 0.00027 1.86129 A12 1.91328 -0.00002 0.00009 -0.00007 0.00002 1.91330 A13 1.96602 0.00006 0.00018 0.00009 0.00027 1.96629 A14 1.91472 0.00000 -0.00014 0.00044 0.00030 1.91502 A15 1.86169 0.00002 -0.00009 0.00025 0.00016 1.86184 A16 1.91632 -0.00005 -0.00042 0.00030 -0.00012 1.91620 A17 2.01980 -0.00002 -0.00030 0.00018 -0.00012 2.01968 A18 2.18645 0.00003 0.00020 -0.00001 0.00019 2.18664 A19 2.07686 -0.00001 0.00009 -0.00017 -0.00008 2.07678 A20 2.12308 0.00001 0.00004 0.00007 0.00011 2.12319 A21 2.12725 -0.00002 -0.00003 -0.00010 -0.00012 2.12713 A22 2.03284 0.00000 -0.00001 0.00002 0.00002 2.03286 A23 3.88345 -0.00003 -0.00016 -0.00044 -0.00060 3.88285 A24 3.77497 0.00000 0.00000 0.00018 0.00017 3.77514 A25 2.10673 -0.00003 0.00004 -0.00049 -0.00045 2.10628 A26 2.04114 -0.00002 0.00043 -0.00110 -0.00067 2.04046 D1 -3.14058 0.00002 0.00036 0.00030 0.00066 -3.13992 D2 -0.01265 0.00002 0.00000 0.00005 0.00006 -0.01259 D3 0.00673 0.00000 0.00008 -0.00009 0.00000 0.00673 D4 3.13466 -0.00001 -0.00028 -0.00033 -0.00061 3.13406 D5 0.06230 0.00002 0.00221 0.00241 0.00462 0.06692 D6 -2.07409 0.00000 0.00199 0.00236 0.00436 -2.06973 D7 2.10237 0.00002 0.00195 0.00286 0.00481 2.10718 D8 -3.09256 0.00001 0.00186 0.00217 0.00403 -3.08853 D9 1.05424 -0.00001 0.00165 0.00212 0.00377 1.05801 D10 -1.05249 0.00002 0.00161 0.00261 0.00422 -1.04827 D11 -1.00830 0.00005 -0.00010 0.00126 0.00116 -1.00713 D12 3.13767 0.00002 -0.00011 0.00068 0.00057 3.13825 D13 3.13744 0.00003 -0.00030 0.00121 0.00091 3.13835 D14 1.00023 0.00000 -0.00031 0.00063 0.00032 1.00055 D15 -1.05569 0.00001 -0.00179 -0.00107 -0.00285 -1.05854 D16 2.07237 0.00000 -0.00213 -0.00108 -0.00321 2.06916 D17 3.09109 -0.00001 -0.00192 -0.00136 -0.00328 3.08781 D18 -0.06404 -0.00002 -0.00227 -0.00137 -0.00363 -0.06767 D19 1.05049 -0.00001 -0.00149 -0.00209 -0.00358 1.04691 D20 -2.10464 -0.00001 -0.00183 -0.00210 -0.00393 -2.10857 D21 0.01290 -0.00002 0.00007 -0.00032 -0.00025 0.01265 D22 -3.13446 0.00001 0.00037 0.00000 0.00037 -3.13409 D23 3.14055 -0.00002 -0.00028 -0.00033 -0.00061 3.13994 D24 -0.00681 0.00000 0.00002 -0.00001 0.00001 -0.00680 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.007297 0.001800 NO RMS Displacement 0.002380 0.001200 NO Predicted change in Energy=-4.897615D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.872856 -1.603085 0.273259 2 1 0 -6.386560 -2.461039 0.734024 3 1 0 -7.959353 -1.590803 0.298168 4 6 0 -6.170413 -0.622926 -0.296075 5 1 0 -6.702970 0.218379 -0.744165 6 6 0 -4.669252 -0.557383 -0.366080 7 1 0 -4.238145 -1.472009 0.061926 8 6 0 -4.091375 0.679835 0.362911 9 1 0 -4.519844 1.594729 -0.067156 10 6 0 -2.589927 0.742644 0.296660 11 1 0 -2.060116 -0.098832 0.747663 12 6 0 -1.884228 1.720483 -0.272623 13 1 0 -2.367759 2.578495 -0.736183 14 1 0 -0.797691 1.706220 -0.294643 15 1 0 -4.416504 0.642366 1.412774 16 1 0 -4.346699 -0.518860 -1.416694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088519 0.000000 3 H 1.086852 1.849584 0.000000 4 C 1.333522 2.118132 2.119013 0.000000 5 H 2.093262 3.076433 2.436821 1.091877 0.000000 6 C 2.521530 2.789853 3.511971 1.504221 2.209244 7 H 2.646421 2.458777 3.730591 2.140739 3.095570 8 C 3.599499 3.907772 4.485670 2.540442 2.873845 9 H 3.984791 4.536053 4.702265 2.773946 2.668093 10 C 4.883285 4.986913 5.854546 3.877628 4.274961 11 H 5.064612 4.929333 6.101558 4.273008 4.886948 12 C 6.019178 6.226513 6.942446 4.885028 5.069412 13 H 6.229003 6.611291 7.051159 4.990287 4.936016 14 H 6.941300 7.046961 7.906402 5.855857 6.106395 15 H 3.517699 3.738040 4.333724 2.756324 3.171763 16 H 3.226911 3.543823 4.140179 2.143023 2.558872 6 7 8 9 10 6 C 0.000000 7 H 1.097990 0.000000 8 C 1.547927 2.177743 0.000000 9 H 2.177903 3.082352 1.097986 0.000000 10 C 2.540254 2.770634 1.504221 2.140791 0.000000 11 H 2.873723 2.664518 2.209156 3.095535 1.091873 12 C 3.599134 3.980559 2.521578 2.646602 1.333515 13 H 3.907375 4.532317 2.789941 2.459036 2.118129 14 H 4.485309 4.697340 3.512008 3.730764 2.119016 15 H 2.160463 2.515389 1.099692 1.762914 2.142930 16 H 1.099688 1.762554 2.160800 2.513661 2.759207 11 12 13 14 15 11 H 0.000000 12 C 2.093282 0.000000 13 H 3.076447 1.088520 0.000000 14 H 2.436870 1.086854 1.849577 0.000000 15 H 2.558184 3.227277 3.544568 4.140394 0.000000 16 H 3.176371 3.519563 3.738035 4.336525 3.059282 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 -2.998647 -0.204975 0.150320 2 1 0 -3.035013 -1.291351 0.208093 3 1 0 -3.922498 0.323183 0.371220 4 6 0 -1.879793 0.441122 -0.179837 5 1 0 -1.891866 1.532075 -0.223096 6 6 0 -0.560003 -0.210109 -0.490853 7 1 0 -0.672270 -1.302187 -0.472284 8 6 0 0.560272 0.213751 0.489660 9 1 0 0.674976 1.305530 0.468797 10 6 0 1.878824 -0.441184 0.181173 11 1 0 1.888403 -1.532029 0.227565 12 6 0 2.999263 0.201479 -0.150283 13 1 0 3.038077 1.287604 -0.211122 14 1 0 3.922069 -0.329343 -0.369163 15 1 0 0.242537 -0.050753 1.508681 16 1 0 -0.243912 0.056760 -1.509765 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2751311 1.3349565 1.3145364 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 211.4926614867 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: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002266 0.000020 -0.000040 Ang= -0.26 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) = -234.611710170 A.U. after 8 cycles NFock= 8 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 0.000002322 0.000013697 -0.000004736 2 1 0.000001062 -0.000000457 -0.000002773 3 1 0.000001659 -0.000004879 -0.000005774 4 6 -0.000024703 0.000004006 -0.000019043 5 1 -0.000000228 -0.000008570 -0.000006287 6 6 -0.000019379 -0.000113329 -0.000016884 7 1 0.000001138 0.000020444 0.000016713 8 6 0.000036556 0.000050884 0.000004622 9 1 -0.000028551 -0.000028132 0.000020514 10 6 0.000017961 0.000011865 -0.000001694 11 1 0.000004186 0.000008576 0.000004691 12 6 0.000001091 -0.000003538 0.000005792 13 1 -0.000001215 -0.000000572 0.000002250 14 1 -0.000002760 0.000003003 0.000004556 15 1 0.000006262 0.000027068 0.000006075 16 1 0.000004600 0.000019932 -0.000008025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113329 RMS 0.000022139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077446 RMS 0.000014748 Search for a local minimum. Step number 19 out of a maximum of 75 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 15 16 17 18 19 DE= -4.74D-08 DEPred=-4.90D-07 R= 9.68D-02 Trust test= 9.68D-02 RLast= 1.38D-02 DXMaxT set to 1.19D+00 ITU= -1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00220 0.00238 0.01249 0.01292 0.02115 Eigenvalues --- 0.02680 0.02681 0.02801 0.02843 0.03706 Eigenvalues --- 0.04775 0.05444 0.06362 0.07782 0.10370 Eigenvalues --- 0.11980 0.13119 0.14864 0.15729 0.15987 Eigenvalues --- 0.16000 0.16012 0.16284 0.18132 0.19219 Eigenvalues --- 0.20913 0.22035 0.28801 0.30412 0.33198 Eigenvalues --- 0.35797 0.37186 0.37212 0.37227 0.37230 Eigenvalues --- 0.37233 0.37268 0.37320 0.37409 0.44391 Eigenvalues --- 0.53926 0.55466 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.74605343D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03803 -0.03898 -0.00096 0.00382 -0.00192 Iteration 1 RMS(Cart)= 0.00071637 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05700 0.00000 0.00000 -0.00002 -0.00002 2.05698 R2 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R3 2.51999 -0.00001 0.00000 -0.00007 -0.00007 2.51992 R4 2.06335 0.00000 0.00000 -0.00001 0.00000 2.06334 R5 2.84256 0.00002 -0.00001 -0.00001 -0.00001 2.84255 R6 2.07490 -0.00001 0.00000 -0.00005 -0.00004 2.07486 R7 2.92516 0.00008 0.00003 0.00021 0.00024 2.92540 R8 2.07811 0.00001 -0.00001 0.00005 0.00005 2.07815 R9 2.07489 -0.00002 0.00000 -0.00005 -0.00004 2.07485 R10 2.84257 0.00003 -0.00001 0.00000 -0.00001 2.84256 R11 2.07812 0.00000 -0.00001 0.00005 0.00004 2.07816 R12 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R13 2.51998 -0.00001 0.00001 -0.00005 -0.00005 2.51993 R14 2.05700 0.00000 0.00000 -0.00003 -0.00002 2.05698 R15 2.05386 0.00000 0.00000 -0.00001 0.00000 2.05385 A1 2.03288 0.00000 0.00000 -0.00001 -0.00001 2.03286 A2 2.12318 0.00000 0.00000 0.00005 0.00005 2.12324 A3 2.12712 0.00000 0.00000 -0.00004 -0.00004 2.12708 A4 2.07673 -0.00001 0.00000 -0.00007 -0.00008 2.07666 A5 2.18656 0.00001 0.00001 0.00007 0.00008 2.18664 A6 2.01981 0.00000 -0.00001 0.00001 0.00000 2.01981 A7 1.91495 0.00002 0.00000 0.00027 0.00027 1.91522 A8 1.96652 0.00001 0.00001 -0.00009 -0.00007 1.96644 A9 1.91634 -0.00001 0.00003 -0.00006 -0.00003 1.91631 A10 1.91308 -0.00002 0.00003 -0.00004 -0.00001 1.91307 A11 1.86129 0.00001 0.00002 0.00014 0.00016 1.86146 A12 1.91330 -0.00002 0.00001 -0.00030 -0.00030 1.91300 A13 1.96629 0.00001 0.00000 0.00009 0.00009 1.96638 A14 1.91502 0.00001 -0.00002 0.00020 0.00018 1.91520 A15 1.86184 0.00000 0.00000 -0.00016 -0.00016 1.86168 A16 1.91620 -0.00002 -0.00001 -0.00007 -0.00008 1.91613 A17 2.01968 0.00001 -0.00001 0.00004 0.00003 2.01971 A18 2.18664 0.00000 0.00001 0.00007 0.00008 2.18672 A19 2.07678 -0.00001 0.00000 -0.00010 -0.00010 2.07668 A20 2.12319 0.00000 0.00000 0.00003 0.00003 2.12322 A21 2.12713 0.00000 0.00000 -0.00005 -0.00005 2.12708 A22 2.03286 0.00000 0.00000 0.00001 0.00001 2.03287 A23 3.88285 0.00001 0.00005 -0.00015 -0.00010 3.88275 A24 3.77514 -0.00002 0.00000 -0.00046 -0.00046 3.77469 A25 2.10628 -0.00002 -0.00009 -0.00038 -0.00047 2.10580 A26 2.04046 0.00001 0.00003 0.00002 0.00005 2.04051 D1 -3.13992 0.00000 0.00004 -0.00009 -0.00005 -3.13997 D2 -0.01259 0.00000 0.00002 -0.00004 -0.00003 -0.01262 D3 0.00673 0.00000 0.00003 0.00001 0.00005 0.00678 D4 3.13406 0.00000 0.00001 0.00006 0.00007 3.13412 D5 0.06692 -0.00001 0.00040 -0.00017 0.00023 0.06715 D6 -2.06973 -0.00001 0.00036 -0.00025 0.00010 -2.06963 D7 2.10718 0.00001 0.00045 0.00013 0.00058 2.10775 D8 -3.08853 0.00000 0.00038 -0.00013 0.00026 -3.08827 D9 1.05801 0.00000 0.00033 -0.00021 0.00012 1.05813 D10 -1.04827 0.00001 0.00043 0.00017 0.00060 -1.04767 D11 -1.00713 0.00003 0.00003 0.00107 0.00110 -1.00604 D12 3.13825 0.00002 0.00005 0.00096 0.00102 3.13927 D13 3.13835 0.00001 0.00000 0.00081 0.00081 3.13916 D14 1.00055 0.00000 0.00002 0.00070 0.00073 1.00128 D15 -1.05854 -0.00001 -0.00034 0.00027 -0.00007 -1.05861 D16 2.06916 -0.00001 -0.00035 0.00039 0.00004 2.06920 D17 3.08781 0.00000 -0.00033 0.00045 0.00012 3.08793 D18 -0.06767 0.00000 -0.00035 0.00057 0.00023 -0.06745 D19 1.04691 0.00001 -0.00031 0.00056 0.00025 1.04717 D20 -2.10857 0.00001 -0.00033 0.00069 0.00036 -2.10821 D21 0.01265 0.00000 -0.00001 -0.00006 -0.00008 0.01257 D22 -3.13409 0.00000 -0.00001 -0.00009 -0.00010 -3.13419 D23 3.13994 0.00000 -0.00003 0.00006 0.00003 3.13997 D24 -0.00680 0.00000 -0.00003 0.00003 0.00001 -0.00679 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001750 0.001800 YES RMS Displacement 0.000716 0.001200 YES Predicted change in Energy=-7.490078D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.098 -DE/DX = 0.0 ! ! R7 R(6,8) 1.5479 -DE/DX = 0.0001 ! ! R8 R(6,16) 1.0997 -DE/DX = 0.0 ! ! R9 R(8,9) 1.098 -DE/DX = 0.0 ! ! R10 R(8,10) 1.5042 -DE/DX = 0.0 ! ! R11 R(8,15) 1.0997 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0919 -DE/DX = 0.0 ! ! R13 R(10,12) 1.3335 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0885 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4752 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6495 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8747 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.988 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2807 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7267 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7184 -DE/DX = 0.0 ! ! A8 A(4,6,8) 112.6731 -DE/DX = 0.0 ! ! A9 A(4,6,16) 109.798 -DE/DX = 0.0 ! ! A10 A(7,6,8) 109.6112 -DE/DX = 0.0 ! ! A11 A(7,6,16) 106.6443 -DE/DX = 0.0 ! ! A12 A(6,8,9) 109.624 -DE/DX = 0.0 ! ! A13 A(6,8,10) 112.6603 -DE/DX = 0.0 ! ! A14 A(9,8,10) 109.7227 -DE/DX = 0.0 ! ! A15 A(9,8,15) 106.6758 -DE/DX = 0.0 ! ! A16 A(10,8,15) 109.7903 -DE/DX = 0.0 ! ! A17 A(8,10,11) 115.7194 -DE/DX = 0.0 ! ! A18 A(8,10,12) 125.2853 -DE/DX = 0.0 ! ! A19 A(11,10,12) 118.9907 -DE/DX = 0.0 ! ! A20 A(10,12,13) 121.6496 -DE/DX = 0.0 ! ! A21 A(10,12,14) 121.8754 -DE/DX = 0.0 ! ! A22 A(13,12,14) 116.4743 -DE/DX = 0.0 ! ! A23 L(8,6,16,4,-1) 222.4711 -DE/DX = 0.0 ! ! A24 L(6,8,15,9,-1) 216.2999 -DE/DX = 0.0 ! ! A25 L(8,6,16,4,-2) 120.6808 -DE/DX = 0.0 ! ! A26 L(6,8,15,9,-2) 116.91 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.904 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.7214 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.3856 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.5682 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 3.834 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -118.5869 -DE/DX = 0.0 ! ! D7 D(1,4,6,16) 120.7323 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -176.9597 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 60.6194 -DE/DX = 0.0 ! ! D10 D(5,4,6,16) -60.0613 -DE/DX = 0.0 ! ! D11 D(4,6,8,9) -57.7045 -DE/DX = 0.0 ! ! D12 D(4,6,8,10) 179.8085 -DE/DX = 0.0 ! ! D13 D(7,6,8,9) 179.8144 -DE/DX = 0.0 ! ! D14 D(7,6,8,10) 57.3274 -DE/DX = 0.0 ! ! D15 D(6,8,10,11) -60.6501 -DE/DX = 0.0 ! ! D16 D(6,8,10,12) 118.5541 -DE/DX = 0.0 ! ! D17 D(9,8,10,11) 176.9183 -DE/DX = 0.0 ! ! D18 D(9,8,10,12) -3.8774 -DE/DX = 0.0 ! ! D19 D(15,8,10,11) 59.9837 -DE/DX = 0.0 ! ! D20 D(15,8,10,12) -120.812 -DE/DX = 0.0 ! ! D21 D(8,10,12,13) 0.7249 -DE/DX = 0.0 ! ! D22 D(8,10,12,14) -179.5702 -DE/DX = 0.0 ! ! D23 D(11,10,12,13) 179.9052 -DE/DX = 0.0 ! ! D24 D(11,10,12,14) -0.3898 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.872856 -1.603085 0.273259 2 1 0 -6.386560 -2.461039 0.734024 3 1 0 -7.959353 -1.590803 0.298168 4 6 0 -6.170413 -0.622926 -0.296075 5 1 0 -6.702970 0.218379 -0.744165 6 6 0 -4.669252 -0.557383 -0.366080 7 1 0 -4.238145 -1.472009 0.061926 8 6 0 -4.091375 0.679835 0.362911 9 1 0 -4.519844 1.594729 -0.067156 10 6 0 -2.589927 0.742644 0.296660 11 1 0 -2.060116 -0.098832 0.747663 12 6 0 -1.884228 1.720483 -0.272623 13 1 0 -2.367759 2.578495 -0.736183 14 1 0 -0.797691 1.706220 -0.294643 15 1 0 -4.416504 0.642366 1.412774 16 1 0 -4.346699 -0.518860 -1.416694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088519 0.000000 3 H 1.086852 1.849584 0.000000 4 C 1.333522 2.118132 2.119013 0.000000 5 H 2.093262 3.076433 2.436821 1.091877 0.000000 6 C 2.521530 2.789853 3.511971 1.504221 2.209244 7 H 2.646421 2.458777 3.730591 2.140739 3.095570 8 C 3.599499 3.907772 4.485670 2.540442 2.873845 9 H 3.984791 4.536053 4.702265 2.773946 2.668093 10 C 4.883285 4.986913 5.854546 3.877628 4.274961 11 H 5.064612 4.929333 6.101558 4.273008 4.886948 12 C 6.019178 6.226513 6.942446 4.885028 5.069412 13 H 6.229003 6.611291 7.051159 4.990287 4.936016 14 H 6.941300 7.046961 7.906402 5.855857 6.106395 15 H 3.517699 3.738040 4.333724 2.756324 3.171763 16 H 3.226911 3.543823 4.140179 2.143023 2.558872 6 7 8 9 10 6 C 0.000000 7 H 1.097990 0.000000 8 C 1.547927 2.177743 0.000000 9 H 2.177903 3.082352 1.097986 0.000000 10 C 2.540254 2.770634 1.504221 2.140791 0.000000 11 H 2.873723 2.664518 2.209156 3.095535 1.091873 12 C 3.599134 3.980559 2.521578 2.646602 1.333515 13 H 3.907375 4.532317 2.789941 2.459036 2.118129 14 H 4.485309 4.697340 3.512008 3.730764 2.119016 15 H 2.160463 2.515389 1.099692 1.762914 2.142930 16 H 1.099688 1.762554 2.160800 2.513661 2.759207 11 12 13 14 15 11 H 0.000000 12 C 2.093282 0.000000 13 H 3.076447 1.088520 0.000000 14 H 2.436870 1.086854 1.849577 0.000000 15 H 2.558184 3.227277 3.544568 4.140394 0.000000 16 H 3.176371 3.519563 3.738035 4.336525 3.059282 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 -2.998647 -0.204975 0.150320 2 1 0 -3.035013 -1.291351 0.208093 3 1 0 -3.922498 0.323183 0.371220 4 6 0 -1.879793 0.441122 -0.179837 5 1 0 -1.891866 1.532075 -0.223096 6 6 0 -0.560003 -0.210109 -0.490853 7 1 0 -0.672270 -1.302187 -0.472284 8 6 0 0.560272 0.213751 0.489660 9 1 0 0.674976 1.305530 0.468797 10 6 0 1.878824 -0.441184 0.181173 11 1 0 1.888403 -1.532029 0.227565 12 6 0 2.999263 0.201479 -0.150283 13 1 0 3.038077 1.287604 -0.211122 14 1 0 3.922069 -0.329343 -0.369163 15 1 0 0.242537 -0.050753 1.508681 16 1 0 -0.243912 0.056760 -1.509765 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2751311 1.3349565 1.3145364 ********************************************************************** 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 -- -10.18734 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80865 -0.76793 -0.70914 -0.63049 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47487 -0.45812 -0.43914 Alpha occ. eigenvalues -- -0.40103 -0.39952 -0.38021 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32899 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11369 0.12809 Alpha virt. eigenvalues -- 0.14701 0.15085 0.15796 0.18783 0.18828 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24370 0.29683 0.31245 Alpha virt. eigenvalues -- 0.37520 0.37743 0.48794 0.51646 0.53034 Alpha virt. eigenvalues -- 0.53187 0.54844 0.58050 0.60559 0.60759 Alpha virt. eigenvalues -- 0.65080 0.66975 0.67849 0.68780 0.70386 Alpha virt. eigenvalues -- 0.74651 0.76290 0.79365 0.83499 0.84897 Alpha virt. eigenvalues -- 0.86693 0.87551 0.90042 0.90132 0.93154 Alpha virt. eigenvalues -- 0.93341 0.95924 0.96570 0.99380 1.10444 Alpha virt. eigenvalues -- 1.17505 1.18924 1.30462 1.30963 1.33669 Alpha virt. eigenvalues -- 1.37828 1.47344 1.48766 1.60932 1.62169 Alpha virt. eigenvalues -- 1.67715 1.71129 1.75452 1.85539 1.90214 Alpha virt. eigenvalues -- 1.91171 1.94129 1.98937 1.99916 2.01718 Alpha virt. eigenvalues -- 2.08913 2.13630 2.20154 2.23357 2.25381 Alpha virt. eigenvalues -- 2.34889 2.35744 2.41823 2.46361 2.51937 Alpha virt. eigenvalues -- 2.59885 2.61734 2.78455 2.78807 2.85130 Alpha virt. eigenvalues -- 2.93623 4.10566 4.12833 4.18614 4.32156 Alpha virt. eigenvalues -- 4.39382 4.51481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007036 0.368709 0.365383 0.685001 -0.047484 -0.032327 2 H 0.368709 0.574902 -0.043776 -0.035265 0.006120 -0.012418 3 H 0.365383 -0.043776 0.568434 -0.024706 -0.008197 0.004903 4 C 0.685001 -0.035265 -0.024706 4.770482 0.367096 0.388289 5 H -0.047484 0.006120 -0.008197 0.367096 0.610150 -0.056905 6 C -0.032327 -0.012418 0.004903 0.388289 -0.056905 5.054625 7 H -0.006774 0.007099 0.000054 -0.037988 0.005402 0.367844 8 C -0.001609 0.000192 -0.000103 -0.041066 -0.002093 0.351945 9 H 0.000081 0.000019 0.000005 -0.002056 0.004024 -0.038388 10 C -0.000045 -0.000008 0.000002 0.003963 0.000030 -0.041052 11 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002116 12 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001589 13 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 14 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 15 H 0.001658 0.000066 -0.000051 0.000507 -0.000167 -0.044081 16 H 0.000816 0.000155 -0.000207 -0.032370 -0.001949 0.363086 7 8 9 10 11 12 1 C -0.006774 -0.001609 0.000081 -0.000045 0.000000 -0.000001 2 H 0.007099 0.000192 0.000019 -0.000008 0.000000 0.000000 3 H 0.000054 -0.000103 0.000005 0.000002 0.000000 0.000000 4 C -0.037988 -0.041066 -0.002056 0.003963 0.000030 -0.000045 5 H 0.005402 -0.002093 0.004024 0.000030 0.000006 0.000000 6 C 0.367844 0.351945 -0.038388 -0.041052 -0.002116 -0.001589 7 H 0.597736 -0.038504 0.005351 -0.002079 0.004060 0.000084 8 C -0.038504 5.054465 0.367765 0.388419 -0.056906 -0.032348 9 H 0.005351 0.367765 0.597704 -0.037947 0.005402 -0.006780 10 C -0.002079 0.388419 -0.037947 4.770368 0.367101 0.684971 11 H 0.004060 -0.056906 0.005402 0.367101 0.610130 -0.047482 12 C 0.000084 -0.032348 -0.006780 0.684971 -0.047482 5.007081 13 H 0.000020 -0.012413 0.007097 -0.035268 0.006119 0.368713 14 H 0.000005 0.004903 0.000054 -0.024698 -0.008197 0.365378 15 H -0.004565 0.363136 -0.035477 -0.032376 -0.001956 0.000819 16 H -0.035503 -0.043944 -0.004619 0.000498 -0.000169 0.001648 13 14 15 16 1 C 0.000000 0.000000 0.001658 0.000816 2 H 0.000000 0.000000 0.000066 0.000155 3 H 0.000000 0.000000 -0.000051 -0.000207 4 C -0.000008 0.000002 0.000507 -0.032370 5 H 0.000000 0.000000 -0.000167 -0.001949 6 C 0.000191 -0.000103 -0.044081 0.363086 7 H 0.000020 0.000005 -0.004565 -0.035503 8 C -0.012413 0.004903 0.363136 -0.043944 9 H 0.007097 0.000054 -0.035477 -0.004619 10 C -0.035268 -0.024698 -0.032376 0.000498 11 H 0.006119 -0.008197 -0.001956 -0.000169 12 C 0.368713 0.365378 0.000819 0.001648 13 H 0.574901 -0.043776 0.000154 0.000065 14 H -0.043776 0.568431 -0.000207 -0.000050 15 H 0.000154 -0.000207 0.596242 0.006303 16 H 0.000065 -0.000050 0.006303 0.596244 Mulliken charges: 1 1 C -0.340446 2 H 0.134206 3 H 0.138259 4 C -0.041867 5 H 0.123968 6 C -0.301906 7 H 0.137758 8 C -0.301839 9 H 0.137763 10 C -0.041881 11 H 0.123978 12 C -0.340448 13 H 0.134205 14 H 0.138260 15 H 0.149995 16 H 0.149997 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067982 4 C 0.082101 6 C -0.014151 8 C -0.014081 10 C 0.082097 12 C -0.067984 Electronic spatial extent (au): = 926.1661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0007 Z= -0.0001 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3815 YY= -35.8021 ZZ= -40.5345 XY= -0.1554 XZ= -1.1432 YZ= -0.4374 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1422 YY= 2.4373 ZZ= -2.2951 XY= -0.1554 XZ= -1.1432 YZ= -0.4374 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0023 YYY= -0.0029 ZZZ= -0.0031 XYY= 0.0019 XXY= -0.0050 XXZ= 0.0065 XZZ= -0.0026 YZZ= 0.0051 YYZ= -0.0011 XYZ= -0.0135 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.3569 YYYY= -100.4572 ZZZZ= -83.7583 XXXY= -8.2751 XXXZ= -27.3087 YYYX= 1.2000 YYYZ= -0.9497 ZZZX= 0.3385 ZZZY= -0.9010 XXYY= -187.0896 XXZZ= -215.8798 YYZZ= -33.4101 XXYZ= -0.1940 YYXZ= -0.4420 ZZXY= -0.0975 N-N= 2.114926614867D+02 E-N=-9.649520494179D+02 KE= 2.322232772317D+02 1|1| IMPERIAL COLLEGE-CHWS-289|FOpt|RB3LYP|6-31G(d)|C6H10|YD1412|26-Ja n-2015|0||# opt freq b3lyp/6-31g(d)||Title Card Required||0,1|C,-6.872 8556011,-1.6030853185,0.273259122|H,-6.3865597342,-2.461039466,0.73402 36287|H,-7.9593527855,-1.5908027159,0.2981681268|C,-6.170412828,-0.622 9257594,-0.2960748883|H,-6.7029695148,0.2183791282,-0.7441654631|C,-4. 6692523699,-0.5573829614,-0.3660803863|H,-4.2381451224,-1.4720085971,0 .0619260144|C,-4.0913754666,0.6798347047,0.3629114744|H,-4.519843532,1 .5947286138,-0.0671558955|C,-2.5899268986,0.7426442967,0.2966599719|H, -2.06011634,-0.0988324276,0.7476634458|C,-1.8842277673,1.7204827504,-0 .2726231197|H,-2.3677594269,2.5784948213,-0.7361834478|H,-0.7976907863 ,1.7062203576,-0.2946425832|H,-4.4165035225,0.6423655844,1.4127737306| H,-4.346699484,-0.5188597813,-1.4166944707||Version=EM64W-G09RevD.01|S tate=1-A|HF=-234.6117102|RMSD=3.839e-009|RMSF=2.214e-005|Dipole=-0.000 154,0.0002016,-0.0001246|Quadrupole=0.5950367,0.3638816,-0.9589183,-0. 7543255,0.0967009,-1.6319732|PG=C01 [X(C6H10)]||@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 3 minutes 56.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 26 20:23:32 2015. 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: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-6.8728556011,-1.6030853185,0.273259122 H,0,-6.3865597342,-2.461039466,0.7340236287 H,0,-7.9593527855,-1.5908027159,0.2981681268 C,0,-6.170412828,-0.6229257594,-0.2960748883 H,0,-6.7029695148,0.2183791282,-0.7441654631 C,0,-4.6692523699,-0.5573829614,-0.3660803863 H,0,-4.2381451224,-1.4720085971,0.0619260144 C,0,-4.0913754666,0.6798347047,0.3629114744 H,0,-4.519843532,1.5947286138,-0.0671558955 C,0,-2.5899268986,0.7426442967,0.2966599719 H,0,-2.06011634,-0.0988324276,0.7476634458 C,0,-1.8842277673,1.7204827504,-0.2726231197 H,0,-2.3677594269,2.5784948213,-0.7361834478 H,0,-0.7976907863,1.7062203576,-0.2946425832 H,0,-4.4165035225,0.6423655844,1.4127737306 H,0,-4.346699484,-0.5188597813,-1.4166944707 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0869 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3335 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0919 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5042 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.098 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.5479 calculate D2E/DX2 analytically ! ! R8 R(6,16) 1.0997 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.098 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.5042 calculate D2E/DX2 analytically ! ! R11 R(8,15) 1.0997 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0919 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.3335 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0885 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0869 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.4752 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.6495 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8747 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.988 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.2807 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.7267 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 109.7184 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 112.6731 calculate D2E/DX2 analytically ! ! A9 A(4,6,16) 109.798 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 109.6112 calculate D2E/DX2 analytically ! ! A11 A(7,6,16) 106.6443 calculate D2E/DX2 analytically ! ! A12 A(6,8,9) 109.624 calculate D2E/DX2 analytically ! ! A13 A(6,8,10) 112.6603 calculate D2E/DX2 analytically ! ! A14 A(9,8,10) 109.7227 calculate D2E/DX2 analytically ! ! A15 A(9,8,15) 106.6758 calculate D2E/DX2 analytically ! ! A16 A(10,8,15) 109.7903 calculate D2E/DX2 analytically ! ! A17 A(8,10,11) 115.7194 calculate D2E/DX2 analytically ! ! A18 A(8,10,12) 125.2853 calculate D2E/DX2 analytically ! ! A19 A(11,10,12) 118.9907 calculate D2E/DX2 analytically ! ! A20 A(10,12,13) 121.6496 calculate D2E/DX2 analytically ! ! A21 A(10,12,14) 121.8754 calculate D2E/DX2 analytically ! ! A22 A(13,12,14) 116.4743 calculate D2E/DX2 analytically ! ! A23 L(8,6,16,4,-1) 222.4711 calculate D2E/DX2 analytically ! ! A24 L(6,8,15,9,-1) 216.2999 calculate D2E/DX2 analytically ! ! A25 L(8,6,16,4,-2) 120.6808 calculate D2E/DX2 analytically ! ! A26 L(6,8,15,9,-2) 116.91 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.904 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.7214 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.3856 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.5682 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 3.834 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -118.5869 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,16) 120.7323 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) -176.9597 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) 60.6194 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,16) -60.0613 calculate D2E/DX2 analytically ! ! D11 D(4,6,8,9) -57.7045 calculate D2E/DX2 analytically ! ! D12 D(4,6,8,10) 179.8085 calculate D2E/DX2 analytically ! ! D13 D(7,6,8,9) 179.8144 calculate D2E/DX2 analytically ! ! D14 D(7,6,8,10) 57.3274 calculate D2E/DX2 analytically ! ! D15 D(6,8,10,11) -60.6501 calculate D2E/DX2 analytically ! ! D16 D(6,8,10,12) 118.5541 calculate D2E/DX2 analytically ! ! D17 D(9,8,10,11) 176.9183 calculate D2E/DX2 analytically ! ! D18 D(9,8,10,12) -3.8774 calculate D2E/DX2 analytically ! ! D19 D(15,8,10,11) 59.9837 calculate D2E/DX2 analytically ! ! D20 D(15,8,10,12) -120.812 calculate D2E/DX2 analytically ! ! D21 D(8,10,12,13) 0.7249 calculate D2E/DX2 analytically ! ! D22 D(8,10,12,14) -179.5702 calculate D2E/DX2 analytically ! ! D23 D(11,10,12,13) 179.9052 calculate D2E/DX2 analytically ! ! D24 D(11,10,12,14) -0.3898 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 -6.872856 -1.603085 0.273259 2 1 0 -6.386560 -2.461039 0.734024 3 1 0 -7.959353 -1.590803 0.298168 4 6 0 -6.170413 -0.622926 -0.296075 5 1 0 -6.702970 0.218379 -0.744165 6 6 0 -4.669252 -0.557383 -0.366080 7 1 0 -4.238145 -1.472009 0.061926 8 6 0 -4.091375 0.679835 0.362911 9 1 0 -4.519844 1.594729 -0.067156 10 6 0 -2.589927 0.742644 0.296660 11 1 0 -2.060116 -0.098832 0.747663 12 6 0 -1.884228 1.720483 -0.272623 13 1 0 -2.367759 2.578495 -0.736183 14 1 0 -0.797691 1.706220 -0.294643 15 1 0 -4.416504 0.642366 1.412774 16 1 0 -4.346699 -0.518860 -1.416694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088519 0.000000 3 H 1.086852 1.849584 0.000000 4 C 1.333522 2.118132 2.119013 0.000000 5 H 2.093262 3.076433 2.436821 1.091877 0.000000 6 C 2.521530 2.789853 3.511971 1.504221 2.209244 7 H 2.646421 2.458777 3.730591 2.140739 3.095570 8 C 3.599499 3.907772 4.485670 2.540442 2.873845 9 H 3.984791 4.536053 4.702265 2.773946 2.668093 10 C 4.883285 4.986913 5.854546 3.877628 4.274961 11 H 5.064612 4.929333 6.101558 4.273008 4.886948 12 C 6.019178 6.226513 6.942446 4.885028 5.069412 13 H 6.229003 6.611291 7.051159 4.990287 4.936016 14 H 6.941300 7.046961 7.906402 5.855857 6.106395 15 H 3.517699 3.738040 4.333724 2.756324 3.171763 16 H 3.226911 3.543823 4.140179 2.143023 2.558872 6 7 8 9 10 6 C 0.000000 7 H 1.097990 0.000000 8 C 1.547927 2.177743 0.000000 9 H 2.177903 3.082352 1.097986 0.000000 10 C 2.540254 2.770634 1.504221 2.140791 0.000000 11 H 2.873723 2.664518 2.209156 3.095535 1.091873 12 C 3.599134 3.980559 2.521578 2.646602 1.333515 13 H 3.907375 4.532317 2.789941 2.459036 2.118129 14 H 4.485309 4.697340 3.512008 3.730764 2.119016 15 H 2.160463 2.515389 1.099692 1.762914 2.142930 16 H 1.099688 1.762554 2.160800 2.513661 2.759207 11 12 13 14 15 11 H 0.000000 12 C 2.093282 0.000000 13 H 3.076447 1.088520 0.000000 14 H 2.436870 1.086854 1.849577 0.000000 15 H 2.558184 3.227277 3.544568 4.140394 0.000000 16 H 3.176371 3.519563 3.738035 4.336525 3.059282 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 -2.998647 -0.204975 0.150320 2 1 0 -3.035013 -1.291351 0.208093 3 1 0 -3.922498 0.323183 0.371220 4 6 0 -1.879793 0.441122 -0.179837 5 1 0 -1.891866 1.532075 -0.223096 6 6 0 -0.560003 -0.210109 -0.490853 7 1 0 -0.672270 -1.302187 -0.472284 8 6 0 0.560272 0.213751 0.489660 9 1 0 0.674976 1.305530 0.468797 10 6 0 1.878824 -0.441184 0.181173 11 1 0 1.888403 -1.532029 0.227565 12 6 0 2.999263 0.201479 -0.150283 13 1 0 3.038077 1.287604 -0.211122 14 1 0 3.922069 -0.329343 -0.369163 15 1 0 0.242537 -0.050753 1.508681 16 1 0 -0.243912 0.056760 -1.509765 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2751311 1.3349565 1.3145364 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 211.4926614867 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: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.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) = -234.611710170 A.U. after 1 cycles NFock= 1 Conv=0.30D-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= 4.51D-02 4.08D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.87D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.31D-08 4.11D-05. 17 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= 1.14D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 260 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 -- -10.18734 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80865 -0.76793 -0.70914 -0.63049 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47487 -0.45812 -0.43914 Alpha occ. eigenvalues -- -0.40103 -0.39952 -0.38021 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32899 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11369 0.12809 Alpha virt. eigenvalues -- 0.14701 0.15085 0.15796 0.18783 0.18828 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24370 0.29683 0.31245 Alpha virt. eigenvalues -- 0.37520 0.37743 0.48794 0.51646 0.53034 Alpha virt. eigenvalues -- 0.53187 0.54844 0.58050 0.60559 0.60759 Alpha virt. eigenvalues -- 0.65080 0.66975 0.67849 0.68780 0.70386 Alpha virt. eigenvalues -- 0.74651 0.76290 0.79365 0.83499 0.84897 Alpha virt. eigenvalues -- 0.86693 0.87551 0.90042 0.90132 0.93154 Alpha virt. eigenvalues -- 0.93341 0.95924 0.96570 0.99380 1.10444 Alpha virt. eigenvalues -- 1.17505 1.18924 1.30462 1.30963 1.33669 Alpha virt. eigenvalues -- 1.37828 1.47344 1.48766 1.60932 1.62169 Alpha virt. eigenvalues -- 1.67715 1.71129 1.75452 1.85539 1.90214 Alpha virt. eigenvalues -- 1.91171 1.94129 1.98937 1.99916 2.01718 Alpha virt. eigenvalues -- 2.08913 2.13630 2.20154 2.23357 2.25381 Alpha virt. eigenvalues -- 2.34889 2.35744 2.41823 2.46361 2.51937 Alpha virt. eigenvalues -- 2.59885 2.61734 2.78455 2.78807 2.85130 Alpha virt. eigenvalues -- 2.93623 4.10566 4.12833 4.18614 4.32156 Alpha virt. eigenvalues -- 4.39382 4.51481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007036 0.368709 0.365383 0.685001 -0.047484 -0.032327 2 H 0.368709 0.574902 -0.043776 -0.035265 0.006120 -0.012418 3 H 0.365383 -0.043776 0.568434 -0.024706 -0.008197 0.004903 4 C 0.685001 -0.035265 -0.024706 4.770482 0.367096 0.388290 5 H -0.047484 0.006120 -0.008197 0.367096 0.610150 -0.056905 6 C -0.032327 -0.012418 0.004903 0.388290 -0.056905 5.054625 7 H -0.006774 0.007099 0.000054 -0.037988 0.005402 0.367844 8 C -0.001609 0.000192 -0.000103 -0.041066 -0.002093 0.351946 9 H 0.000081 0.000019 0.000005 -0.002056 0.004024 -0.038388 10 C -0.000045 -0.000008 0.000002 0.003963 0.000030 -0.041052 11 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002116 12 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001589 13 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 14 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 15 H 0.001658 0.000066 -0.000051 0.000507 -0.000167 -0.044081 16 H 0.000816 0.000155 -0.000207 -0.032370 -0.001949 0.363086 7 8 9 10 11 12 1 C -0.006774 -0.001609 0.000081 -0.000045 0.000000 -0.000001 2 H 0.007099 0.000192 0.000019 -0.000008 0.000000 0.000000 3 H 0.000054 -0.000103 0.000005 0.000002 0.000000 0.000000 4 C -0.037988 -0.041066 -0.002056 0.003963 0.000030 -0.000045 5 H 0.005402 -0.002093 0.004024 0.000030 0.000006 0.000000 6 C 0.367844 0.351946 -0.038388 -0.041052 -0.002116 -0.001589 7 H 0.597736 -0.038504 0.005351 -0.002079 0.004060 0.000084 8 C -0.038504 5.054465 0.367765 0.388419 -0.056906 -0.032348 9 H 0.005351 0.367765 0.597704 -0.037947 0.005402 -0.006780 10 C -0.002079 0.388419 -0.037947 4.770369 0.367101 0.684971 11 H 0.004060 -0.056906 0.005402 0.367101 0.610130 -0.047482 12 C 0.000084 -0.032348 -0.006780 0.684971 -0.047482 5.007080 13 H 0.000020 -0.012413 0.007097 -0.035268 0.006119 0.368713 14 H 0.000005 0.004903 0.000054 -0.024698 -0.008197 0.365378 15 H -0.004565 0.363136 -0.035477 -0.032376 -0.001956 0.000819 16 H -0.035503 -0.043944 -0.004619 0.000498 -0.000169 0.001648 13 14 15 16 1 C 0.000000 0.000000 0.001658 0.000816 2 H 0.000000 0.000000 0.000066 0.000155 3 H 0.000000 0.000000 -0.000051 -0.000207 4 C -0.000008 0.000002 0.000507 -0.032370 5 H 0.000000 0.000000 -0.000167 -0.001949 6 C 0.000191 -0.000103 -0.044081 0.363086 7 H 0.000020 0.000005 -0.004565 -0.035503 8 C -0.012413 0.004903 0.363136 -0.043944 9 H 0.007097 0.000054 -0.035477 -0.004619 10 C -0.035268 -0.024698 -0.032376 0.000498 11 H 0.006119 -0.008197 -0.001956 -0.000169 12 C 0.368713 0.365378 0.000819 0.001648 13 H 0.574901 -0.043776 0.000154 0.000065 14 H -0.043776 0.568431 -0.000207 -0.000050 15 H 0.000154 -0.000207 0.596242 0.006303 16 H 0.000065 -0.000050 0.006303 0.596244 Mulliken charges: 1 1 C -0.340446 2 H 0.134205 3 H 0.138259 4 C -0.041867 5 H 0.123968 6 C -0.301905 7 H 0.137758 8 C -0.301839 9 H 0.137763 10 C -0.041882 11 H 0.123978 12 C -0.340447 13 H 0.134204 14 H 0.138259 15 H 0.149995 16 H 0.149997 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067982 4 C 0.082101 6 C -0.014151 8 C -0.014081 10 C 0.082096 12 C -0.067983 APT charges: 1 1 C -0.106834 2 H 0.017939 3 H 0.013846 4 C 0.069933 5 H -0.013624 6 C 0.103754 7 H -0.041153 8 C 0.103627 9 H -0.041202 10 C 0.069893 11 H -0.013604 12 C -0.106832 13 H 0.017932 14 H 0.013843 15 H -0.043684 16 H -0.043836 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075048 4 C 0.056309 6 C 0.018766 8 C 0.018741 10 C 0.056289 12 C -0.075056 Electronic spatial extent (au): = 926.1661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0007 Z= -0.0001 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3815 YY= -35.8021 ZZ= -40.5345 XY= -0.1554 XZ= -1.1432 YZ= -0.4374 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1422 YY= 2.4373 ZZ= -2.2951 XY= -0.1554 XZ= -1.1432 YZ= -0.4374 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0023 YYY= -0.0029 ZZZ= -0.0031 XYY= 0.0019 XXY= -0.0050 XXZ= 0.0065 XZZ= -0.0026 YZZ= 0.0051 YYZ= -0.0011 XYZ= -0.0135 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.3569 YYYY= -100.4572 ZZZZ= -83.7583 XXXY= -8.2751 XXXZ= -27.3087 YYYX= 1.2000 YYYZ= -0.9497 ZZZX= 0.3385 ZZZY= -0.9010 XXYY= -187.0896 XXZZ= -215.8798 YYZZ= -33.4101 XXYZ= -0.1940 YYXZ= -0.4420 ZZXY= -0.0975 N-N= 2.114926614867D+02 E-N=-9.649520466734D+02 KE= 2.322232761192D+02 Exact polarizability: 93.181 7.744 58.618 -10.108 -2.599 38.074 Approx polarizability: 117.297 18.338 87.038 -17.278 -6.644 54.748 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 --- -9.5460 -0.7825 -0.0006 -0.0001 0.0006 13.0061 Low frequencies --- 74.4270 81.0501 121.4211 Diagonal vibrational polarizability: 1.5807280 0.9487268 3.7879208 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 -- 74.4269 81.0500 121.4128 Red. masses -- 2.7397 2.6584 2.4739 Frc consts -- 0.0089 0.0103 0.0215 IR Inten -- 0.0199 0.1168 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.22 -0.04 0.18 -0.02 -0.13 0.01 -0.10 2 1 0.11 0.03 0.44 -0.18 0.19 0.11 -0.23 0.01 -0.27 3 1 0.07 0.03 0.26 0.02 0.32 -0.11 -0.11 0.06 -0.13 4 6 -0.02 0.00 -0.10 0.05 0.00 -0.05 -0.03 -0.03 0.13 5 1 -0.07 -0.01 -0.31 0.19 -0.01 -0.18 0.06 -0.02 0.29 6 6 -0.04 -0.01 -0.13 -0.01 -0.18 0.06 -0.06 -0.08 0.11 7 1 -0.04 -0.01 -0.11 -0.11 -0.17 0.16 -0.06 -0.08 0.29 8 6 -0.04 -0.01 -0.13 -0.01 -0.18 0.06 0.06 0.08 -0.11 9 1 -0.04 -0.01 -0.11 -0.11 -0.17 0.16 0.06 0.08 -0.29 10 6 -0.02 0.00 -0.10 0.05 0.00 -0.05 0.03 0.03 -0.13 11 1 -0.07 -0.01 -0.31 0.19 -0.01 -0.18 -0.06 0.02 -0.28 12 6 0.06 0.02 0.22 -0.04 0.18 -0.02 0.13 -0.01 0.10 13 1 0.11 0.03 0.44 -0.18 0.19 0.11 0.23 -0.01 0.26 14 1 0.07 0.03 0.26 0.02 0.32 -0.11 0.11 -0.06 0.13 15 1 -0.05 -0.03 -0.14 0.05 -0.30 0.05 0.19 0.25 -0.02 16 1 -0.05 -0.03 -0.14 0.05 -0.30 0.05 -0.19 -0.25 0.02 4 5 6 A A A Frequencies -- 220.7199 348.8868 394.5836 Red. masses -- 1.7638 2.4929 1.9817 Frc consts -- 0.0506 0.1788 0.1818 IR Inten -- 0.1576 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.03 0.16 0.00 -0.02 0.08 -0.05 -0.03 2 1 -0.17 0.04 -0.27 0.11 -0.01 -0.28 0.38 -0.06 0.01 3 1 0.08 0.12 0.26 0.21 0.01 0.18 -0.08 -0.30 -0.12 4 6 0.04 -0.01 0.10 0.17 -0.01 0.04 -0.02 0.15 0.01 5 1 0.17 0.00 0.41 0.30 0.00 0.29 -0.12 0.14 -0.10 6 6 -0.02 -0.04 -0.13 0.07 -0.09 0.00 -0.06 0.04 0.07 7 1 -0.03 -0.04 -0.20 0.06 -0.08 0.16 -0.23 0.06 0.23 8 6 -0.02 -0.04 -0.13 -0.07 0.09 0.00 0.06 -0.04 -0.07 9 1 -0.03 -0.04 -0.20 -0.06 0.08 -0.16 0.23 -0.06 -0.23 10 6 0.04 -0.01 0.10 -0.17 0.01 -0.04 0.02 -0.15 -0.01 11 1 0.17 0.00 0.41 -0.30 0.00 -0.29 0.12 -0.14 0.10 12 6 -0.01 0.05 0.03 -0.16 0.00 0.02 -0.08 0.05 0.03 13 1 -0.17 0.03 -0.27 -0.11 0.01 0.28 -0.38 0.06 -0.01 14 1 0.08 0.12 0.26 -0.21 0.00 -0.18 0.08 0.30 0.12 15 1 -0.10 0.04 -0.13 -0.11 0.22 0.02 0.09 0.17 -0.01 16 1 -0.10 0.04 -0.13 0.11 -0.22 -0.02 -0.09 -0.17 0.01 7 8 9 A A A Frequencies -- 462.3291 625.7759 669.5658 Red. masses -- 1.9607 1.5558 1.4847 Frc consts -- 0.2469 0.3590 0.3922 IR Inten -- 2.8960 0.0000 20.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 -0.02 -0.03 -0.01 0.03 -0.01 -0.01 0.02 2 1 0.33 -0.04 -0.18 -0.06 -0.03 -0.31 -0.14 -0.02 -0.28 3 1 0.00 -0.26 0.11 0.05 -0.05 0.49 0.13 0.05 0.47 4 6 0.00 0.13 0.00 -0.08 0.03 -0.11 -0.04 -0.02 -0.12 5 1 0.04 0.13 0.09 -0.03 0.05 0.23 0.01 0.00 0.21 6 6 -0.10 -0.06 0.01 -0.03 -0.01 -0.04 0.03 0.03 0.05 7 1 -0.29 -0.04 0.19 -0.11 0.00 0.11 0.06 0.03 0.19 8 6 -0.10 -0.06 0.01 0.03 0.01 0.04 0.03 0.03 0.05 9 1 -0.30 -0.04 0.19 0.11 0.00 -0.11 0.06 0.03 0.19 10 6 0.00 0.13 0.00 0.08 -0.03 0.11 -0.04 -0.02 -0.12 11 1 0.04 0.13 0.09 0.03 -0.05 -0.23 0.01 0.00 0.21 12 6 0.10 -0.03 -0.02 0.03 0.01 -0.03 -0.01 -0.01 0.02 13 1 0.33 -0.05 -0.18 0.06 0.03 0.31 -0.14 -0.02 -0.28 14 1 0.00 -0.26 0.11 -0.05 0.05 -0.49 0.13 0.05 0.47 15 1 -0.06 -0.28 -0.03 -0.09 0.19 0.05 0.18 -0.13 0.05 16 1 -0.06 -0.28 -0.03 0.09 -0.19 -0.05 0.18 -0.13 0.05 10 11 12 A A A Frequencies -- 788.4776 938.1563 938.4872 Red. masses -- 1.2171 1.9979 1.3485 Frc consts -- 0.4458 1.0360 0.6998 IR Inten -- 4.0285 12.2145 0.0097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.11 0.03 -0.02 -0.02 -0.02 -0.11 2 1 -0.10 -0.01 0.05 0.32 0.02 0.14 0.04 0.01 0.46 3 1 0.00 0.06 -0.10 -0.25 -0.33 0.28 0.19 0.10 0.47 4 6 0.01 -0.01 0.04 -0.06 0.06 0.04 0.01 -0.01 0.03 5 1 -0.09 -0.01 0.00 0.04 0.06 -0.02 -0.05 -0.01 0.00 6 6 0.04 0.05 -0.06 0.13 -0.06 -0.04 0.00 0.02 0.02 7 1 0.05 0.05 0.45 0.17 -0.07 -0.04 -0.04 0.03 0.03 8 6 0.04 0.05 -0.06 0.13 -0.06 -0.04 0.01 -0.03 -0.02 9 1 0.04 0.06 0.45 0.17 -0.07 -0.03 0.05 -0.03 -0.04 10 6 0.01 -0.01 0.04 -0.05 0.06 0.04 -0.02 0.01 -0.02 11 1 -0.09 -0.01 0.00 0.04 0.06 -0.02 0.05 0.01 0.00 12 6 -0.02 -0.01 0.00 -0.11 0.03 -0.04 0.01 0.02 0.11 13 1 -0.10 -0.01 0.05 0.32 0.02 0.18 -0.02 -0.01 -0.46 14 1 0.00 0.06 -0.10 -0.23 -0.32 0.32 -0.21 -0.13 -0.45 15 1 -0.16 -0.40 -0.23 0.15 -0.08 -0.04 0.03 0.00 -0.01 16 1 -0.16 -0.40 -0.24 0.15 -0.07 -0.04 -0.02 -0.01 0.01 13 14 15 A A A Frequencies -- 940.0025 941.4353 1002.1912 Red. masses -- 1.4244 1.4206 1.8512 Frc consts -- 0.7416 0.7418 1.0955 IR Inten -- 61.4222 0.0005 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.12 -0.06 0.05 -0.02 -0.06 -0.01 0.00 2 1 -0.02 -0.02 -0.47 0.38 0.03 0.06 0.02 0.00 0.24 3 1 -0.23 -0.14 -0.43 -0.21 -0.31 0.18 -0.14 -0.08 -0.15 4 6 -0.03 0.02 -0.03 -0.02 0.02 0.03 -0.02 0.05 0.06 5 1 0.02 0.02 0.01 0.23 0.02 -0.07 -0.14 0.05 0.21 6 6 0.04 -0.02 -0.01 0.00 -0.10 -0.04 0.15 0.02 -0.08 7 1 0.06 -0.03 -0.02 0.19 -0.12 -0.18 0.03 0.04 0.21 8 6 0.04 -0.02 -0.01 0.00 0.10 0.04 -0.15 -0.02 0.08 9 1 0.06 -0.02 -0.02 -0.19 0.12 0.18 -0.03 -0.04 -0.22 10 6 -0.03 0.02 -0.03 0.02 -0.02 -0.03 0.02 -0.05 -0.06 11 1 0.02 0.02 0.01 -0.23 -0.02 0.07 0.14 -0.06 -0.20 12 6 -0.01 0.02 0.12 0.06 -0.05 0.02 0.06 0.01 0.00 13 1 -0.03 -0.02 -0.47 -0.39 -0.03 -0.06 -0.02 0.00 -0.24 14 1 -0.22 -0.14 -0.42 0.22 0.31 -0.18 0.14 0.08 0.15 15 1 0.07 -0.02 0.00 0.03 -0.11 0.00 -0.38 0.31 0.09 16 1 0.07 -0.02 0.00 -0.04 0.11 0.00 0.38 -0.30 -0.09 16 17 18 A A A Frequencies -- 1034.1124 1035.8674 1042.6356 Red. masses -- 2.4791 1.0879 1.3252 Frc consts -- 1.5620 0.6878 0.8488 IR Inten -- 0.0079 19.7100 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.00 -0.01 0.01 0.01 0.01 0.01 2 1 0.02 0.00 -0.26 0.02 0.01 0.34 0.10 0.02 0.27 3 1 -0.03 -0.08 0.25 -0.03 0.03 -0.24 -0.05 -0.02 -0.18 4 6 -0.02 0.01 -0.02 -0.02 0.01 -0.05 -0.02 -0.01 -0.09 5 1 -0.04 0.00 -0.21 0.06 0.04 0.55 0.20 0.02 0.55 6 6 0.15 0.06 0.20 0.01 0.00 -0.01 0.00 0.01 0.07 7 1 0.34 0.04 0.10 -0.08 0.01 -0.04 0.05 0.00 -0.06 8 6 -0.15 -0.07 -0.20 0.01 0.00 0.00 0.00 -0.01 -0.07 9 1 -0.35 -0.04 -0.11 -0.07 0.01 -0.03 -0.05 0.00 0.06 10 6 0.02 0.00 0.02 -0.02 0.01 -0.05 0.02 0.01 0.09 11 1 0.04 0.00 0.24 0.05 0.04 0.54 -0.20 -0.02 -0.55 12 6 0.03 -0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 13 1 -0.02 0.00 0.28 0.02 0.01 0.34 -0.10 -0.02 -0.27 14 1 0.03 0.09 -0.26 -0.03 0.03 -0.24 0.05 0.02 0.18 15 1 -0.15 -0.17 -0.22 0.11 -0.05 0.01 0.03 -0.09 -0.08 16 1 0.16 0.17 0.22 0.11 -0.05 0.01 -0.03 0.09 0.08 19 20 21 A A A Frequencies -- 1068.1371 1203.2691 1250.6941 Red. masses -- 1.3464 2.0969 1.4150 Frc consts -- 0.9051 1.7888 1.3041 IR Inten -- 9.5890 0.0000 0.5870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 0.05 -0.06 -0.01 0.04 -0.03 -0.01 2 1 0.29 0.04 0.00 -0.26 -0.03 0.07 -0.14 -0.02 0.02 3 1 -0.13 -0.17 0.00 0.18 0.21 -0.06 0.13 0.14 0.00 4 6 0.02 -0.07 -0.04 -0.06 0.13 0.01 -0.06 0.08 -0.02 5 1 0.40 -0.07 0.09 -0.29 0.13 0.07 -0.07 0.08 0.06 6 6 -0.06 0.04 0.02 0.02 -0.15 0.02 0.03 -0.07 0.03 7 1 0.27 0.01 0.13 0.24 -0.17 -0.26 0.42 -0.11 -0.03 8 6 -0.06 0.04 0.02 -0.02 0.15 -0.02 0.03 -0.07 0.03 9 1 0.27 0.00 0.13 -0.24 0.17 0.25 0.42 -0.11 -0.03 10 6 0.02 -0.07 -0.04 0.06 -0.13 -0.01 -0.06 0.08 -0.02 11 1 0.40 -0.07 0.09 0.29 -0.13 -0.06 -0.07 0.08 0.06 12 6 -0.01 0.05 0.00 -0.05 0.06 0.01 0.04 -0.03 -0.01 13 1 0.29 0.04 0.01 0.26 0.03 -0.07 -0.14 -0.02 0.02 14 1 -0.13 -0.17 0.00 -0.18 -0.21 0.06 0.13 0.14 0.00 15 1 -0.30 0.06 -0.05 -0.07 -0.15 -0.11 -0.45 0.11 -0.08 16 1 -0.30 0.06 -0.05 0.07 0.15 0.11 -0.45 0.11 -0.08 22 23 24 A A A Frequencies -- 1289.2206 1323.3720 1338.6801 Red. masses -- 1.2802 1.1084 1.2603 Frc consts -- 1.2537 1.1437 1.3307 IR Inten -- 6.4396 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.02 0.03 -0.01 -0.01 -0.07 0.01 2 1 -0.07 -0.02 0.04 0.14 0.03 -0.04 -0.25 -0.06 0.07 3 1 0.06 0.08 -0.07 0.04 0.06 -0.01 0.03 0.02 -0.01 4 6 -0.02 0.03 0.03 -0.02 -0.01 -0.01 -0.02 0.06 0.00 5 1 0.18 0.03 -0.07 -0.27 -0.01 0.10 0.53 0.07 -0.13 6 6 -0.08 -0.01 -0.04 0.03 0.02 -0.03 0.01 0.04 -0.02 7 1 0.45 -0.05 0.14 0.35 -0.01 0.15 0.23 0.02 0.14 8 6 -0.08 -0.01 -0.04 -0.03 -0.02 0.03 -0.01 -0.04 0.02 9 1 0.45 -0.05 0.14 -0.35 0.01 -0.15 -0.23 -0.02 -0.14 10 6 -0.02 0.03 0.03 0.02 0.01 0.01 0.02 -0.06 0.00 11 1 0.18 0.03 -0.07 0.27 0.01 -0.10 -0.53 -0.07 0.13 12 6 0.01 -0.03 0.00 -0.02 -0.03 0.01 0.01 0.07 -0.01 13 1 -0.07 -0.02 0.04 -0.14 -0.03 0.04 0.25 0.06 -0.07 14 1 0.06 0.08 -0.07 -0.04 -0.06 0.01 -0.03 -0.02 0.01 15 1 0.44 -0.03 0.11 0.45 0.03 0.20 0.18 0.04 0.11 16 1 0.44 -0.03 0.11 -0.45 -0.03 -0.20 -0.18 -0.04 -0.11 25 26 27 A A A Frequencies -- 1342.6056 1384.6230 1473.7865 Red. masses -- 1.2415 1.4051 1.1815 Frc consts -- 1.3185 1.5871 1.5120 IR Inten -- 1.3924 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.01 2 1 -0.30 -0.07 0.08 -0.14 -0.01 0.01 0.39 -0.03 -0.11 3 1 -0.03 -0.06 0.02 -0.07 -0.11 0.05 0.22 0.40 -0.07 4 6 0.01 0.06 -0.01 0.02 0.02 -0.02 -0.07 -0.01 0.02 5 1 0.55 0.06 -0.15 0.00 0.02 -0.01 0.17 -0.01 -0.06 6 6 0.03 0.02 0.01 0.12 -0.03 0.02 0.03 0.01 0.01 7 1 -0.21 0.05 -0.03 -0.45 0.02 -0.21 -0.09 0.01 -0.19 8 6 0.03 0.02 0.01 -0.12 0.03 -0.02 -0.03 -0.01 -0.01 9 1 -0.20 0.05 -0.03 0.45 -0.02 0.21 0.09 -0.01 0.19 10 6 0.01 0.06 -0.01 -0.01 -0.02 0.02 0.07 0.01 -0.02 11 1 0.56 0.06 -0.15 0.00 -0.02 0.01 -0.17 0.01 0.06 12 6 -0.03 -0.07 0.01 0.01 0.01 -0.01 0.01 0.02 -0.01 13 1 -0.30 -0.06 0.08 0.14 0.01 -0.01 -0.39 0.03 0.11 14 1 -0.03 -0.06 0.02 0.07 0.11 -0.05 -0.22 -0.40 0.08 15 1 -0.08 0.00 -0.03 0.41 0.00 0.14 -0.01 0.17 0.05 16 1 -0.07 0.00 -0.03 -0.41 0.00 -0.14 0.01 -0.17 -0.05 28 29 30 A A A Frequencies -- 1476.2019 1509.2419 1523.6934 Red. masses -- 1.1824 1.1103 1.1070 Frc consts -- 1.5182 1.4901 1.5142 IR Inten -- 1.5114 0.0000 5.6280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 2 1 0.41 -0.03 -0.11 -0.12 0.01 0.02 0.08 -0.01 -0.01 3 1 0.23 0.42 -0.08 -0.07 -0.12 0.03 0.04 0.08 -0.02 4 6 -0.07 -0.01 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 5 1 0.20 -0.01 -0.06 -0.05 0.00 0.00 0.02 0.00 0.02 6 6 0.03 0.01 0.01 -0.03 0.04 0.04 0.02 -0.04 -0.05 7 1 -0.08 0.02 -0.11 0.20 0.00 -0.44 -0.16 0.00 0.46 8 6 0.03 0.01 0.01 0.03 -0.04 -0.04 0.02 -0.04 -0.05 9 1 -0.08 0.02 -0.10 -0.20 0.01 0.44 -0.16 0.00 0.46 10 6 -0.07 -0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 11 1 0.20 -0.01 -0.06 0.05 0.00 0.00 0.02 0.00 0.02 12 6 -0.02 -0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 13 1 0.41 -0.03 -0.11 0.12 -0.01 -0.02 0.08 -0.01 -0.01 14 1 0.23 0.42 -0.08 0.07 0.12 -0.03 0.04 0.08 -0.02 15 1 0.01 -0.11 -0.04 -0.02 0.47 0.09 0.00 0.48 0.10 16 1 0.01 -0.12 -0.04 0.02 -0.47 -0.09 0.00 0.48 0.10 31 32 33 A A A Frequencies -- 1731.0658 1734.3058 3021.9651 Red. masses -- 4.4516 4.5013 1.0617 Frc consts -- 7.8595 7.9770 5.7128 IR Inten -- 0.0004 18.1274 0.0010 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.12 -0.07 -0.22 -0.12 0.06 0.00 0.00 0.00 2 1 -0.31 0.18 0.07 0.30 -0.17 -0.07 0.00 0.01 0.00 3 1 0.02 -0.33 0.00 -0.03 0.32 0.00 0.00 0.00 0.00 4 6 -0.27 -0.10 0.08 0.27 0.10 -0.08 0.00 0.00 0.00 5 1 0.25 -0.13 -0.06 -0.26 0.13 0.06 0.00 -0.02 0.00 6 6 0.04 0.01 -0.01 -0.05 0.00 0.01 -0.01 0.01 0.05 7 1 -0.11 0.02 0.02 0.13 -0.02 -0.01 -0.04 -0.32 0.02 8 6 -0.04 -0.01 0.01 -0.05 0.00 0.01 0.01 -0.01 -0.05 9 1 0.11 -0.02 -0.02 0.13 -0.02 -0.01 0.04 0.32 -0.02 10 6 0.26 0.10 -0.08 0.27 0.10 -0.08 0.00 0.00 0.00 11 1 -0.25 0.13 0.06 -0.26 0.13 0.06 0.00 0.02 0.00 12 6 -0.22 -0.12 0.07 -0.23 -0.12 0.07 0.00 0.00 0.00 13 1 0.31 -0.17 -0.07 0.31 -0.18 -0.07 0.00 -0.01 0.00 14 1 -0.02 0.32 0.00 -0.02 0.32 -0.01 0.00 0.00 0.00 15 1 -0.10 0.03 -0.01 -0.07 0.03 0.01 -0.18 -0.16 0.58 16 1 0.10 -0.03 0.01 -0.07 0.03 0.01 0.18 0.16 -0.57 34 35 36 A A A Frequencies -- 3031.5366 3060.1376 3080.1415 Red. masses -- 1.0612 1.0984 1.1027 Frc consts -- 5.7461 6.0605 6.1636 IR Inten -- 53.5599 0.0006 35.8385 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 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 6 6 -0.01 0.02 0.04 0.01 0.06 -0.02 -0.01 -0.06 0.03 7 1 -0.04 -0.38 0.02 -0.06 -0.63 0.01 0.06 0.58 -0.01 8 6 -0.01 0.02 0.04 -0.01 -0.06 0.02 -0.01 -0.06 0.03 9 1 -0.04 -0.38 0.02 0.06 0.62 -0.01 0.06 0.58 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.17 0.15 -0.54 0.09 0.07 -0.29 0.11 0.08 -0.35 16 1 0.17 0.16 -0.55 -0.09 -0.07 0.29 0.11 0.09 -0.35 37 38 39 A A A Frequencies -- 3135.7722 3136.8631 3155.3884 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2768 6.2810 6.2548 IR Inten -- 0.0256 56.1316 14.6635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 2 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 0.52 -0.03 3 1 0.14 -0.09 -0.03 0.14 -0.08 -0.03 0.32 -0.20 -0.08 4 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 5 1 -0.01 0.69 -0.03 -0.01 0.65 -0.03 0.00 -0.15 0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.04 0.00 0.01 0.10 0.00 0.00 -0.01 0.00 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.00 -0.04 0.00 0.01 0.10 0.00 0.00 -0.01 0.00 10 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 11 1 0.01 -0.66 0.03 -0.01 0.68 -0.03 0.00 -0.17 0.01 12 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 0.01 13 1 0.00 -0.09 0.00 0.00 0.09 0.00 0.01 0.58 -0.03 14 1 -0.14 0.08 0.03 0.14 -0.09 -0.03 0.36 -0.22 -0.08 15 1 -0.01 -0.01 0.03 0.02 0.01 -0.05 -0.01 0.00 0.01 16 1 0.01 0.01 -0.03 0.02 0.01 -0.05 -0.01 0.00 0.01 40 41 42 A A A Frequencies -- 3155.6473 3233.7741 3233.8143 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2574 6.8729 6.8732 IR Inten -- 0.0386 7.3475 38.1361 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.01 0.02 -0.03 0.00 -0.05 0.08 0.01 2 1 0.01 0.58 -0.03 0.01 0.22 -0.01 -0.03 -0.56 0.03 3 1 0.36 -0.22 -0.08 -0.24 0.14 0.06 0.62 -0.35 -0.15 4 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 -0.18 0.01 0.00 0.04 0.00 0.00 -0.10 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 10 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.16 -0.01 0.00 -0.10 0.00 0.00 -0.04 0.00 12 6 0.03 0.03 -0.01 -0.05 0.08 0.01 -0.02 0.03 0.00 13 1 -0.01 -0.52 0.03 -0.03 -0.56 0.03 -0.01 -0.22 0.01 14 1 -0.32 0.20 0.08 0.62 -0.35 -0.15 0.24 -0.14 -0.06 15 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 110.889501351.910111372.91080 X 0.99998 0.00352 -0.00545 Y -0.00346 0.99993 0.01159 Z 0.00550 -0.01157 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78108 0.06407 0.06309 Rotational constants (GHZ): 16.27513 1.33496 1.31454 Zero-point vibrational energy 374156.3 (Joules/Mol) 89.42551 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.08 116.61 174.69 317.57 501.97 (Kelvin) 567.72 665.19 900.35 963.35 1134.44 1349.80 1350.27 1352.45 1354.51 1441.93 1487.86 1490.38 1500.12 1536.81 1731.23 1799.47 1854.90 1904.03 1926.06 1931.71 1992.16 2120.45 2123.92 2171.46 2192.25 2490.61 2495.28 4347.93 4361.70 4402.85 4431.63 4511.67 4513.24 4539.89 4540.27 4652.67 4652.73 Zero-point correction= 0.142509 (Hartree/Particle) Thermal correction to Energy= 0.149854 Thermal correction to Enthalpy= 0.150798 Thermal correction to Gibbs Free Energy= 0.110937 Sum of electronic and zero-point Energies= -234.469202 Sum of electronic and thermal Energies= -234.461856 Sum of electronic and thermal Enthalpies= -234.460912 Sum of electronic and thermal Free Energies= -234.500773 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.035 25.458 83.895 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.257 19.496 17.943 Vibration 1 0.599 1.966 4.033 Vibration 2 0.600 1.962 3.865 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 0.762 1.482 0.983 Vibration 7 0.820 1.334 0.759 Q Log10(Q) Ln(Q) Total Bot 0.938711D-51 -51.027468 -117.495087 Total V=0 0.332511D+15 14.521807 33.437695 Vib (Bot) 0.197764D-63 -63.703852 -146.683540 Vib (Bot) 1 0.276936D+01 0.442380 1.018618 Vib (Bot) 2 0.254053D+01 0.404924 0.932372 Vib (Bot) 3 0.168261D+01 0.225983 0.520346 Vib (Bot) 4 0.895905D+00 -0.047738 -0.109921 Vib (Bot) 5 0.529205D+00 -0.276376 -0.636379 Vib (Bot) 6 0.453491D+00 -0.343431 -0.790780 Vib (Bot) 7 0.367184D+00 -0.435116 -1.001891 Vib (V=0) 0.700523D+02 1.845422 4.249242 Vib (V=0) 1 0.331414D+01 0.520371 1.198198 Vib (V=0) 2 0.308926D+01 0.489855 1.127933 Vib (V=0) 3 0.225533D+01 0.353210 0.813295 Vib (V=0) 4 0.152598D+01 0.183550 0.422640 Vib (V=0) 5 0.122805D+01 0.089216 0.205428 Vib (V=0) 6 0.117502D+01 0.070046 0.161287 Vib (V=0) 7 0.112034D+01 0.049351 0.113634 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162400D+06 5.210587 11.997819 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002341 0.000013721 -0.000004750 2 1 0.000001062 -0.000000464 -0.000002769 3 1 0.000001649 -0.000004882 -0.000005772 4 6 -0.000024684 0.000003995 -0.000019037 5 1 -0.000000231 -0.000008573 -0.000006286 6 6 -0.000019411 -0.000113316 -0.000016870 7 1 0.000001143 0.000020439 0.000016715 8 6 0.000036511 0.000050867 0.000004614 9 1 -0.000028543 -0.000028134 0.000020517 10 6 0.000017998 0.000011922 -0.000001725 11 1 0.000004193 0.000008554 0.000004704 12 6 0.000001097 -0.000003532 0.000005789 13 1 -0.000001208 -0.000000596 0.000002263 14 1 -0.000002786 0.000002998 0.000004559 15 1 0.000006265 0.000027070 0.000006079 16 1 0.000004605 0.000019931 -0.000008031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113316 RMS 0.000022136 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077436 RMS 0.000014748 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 --- 0.00234 0.00235 0.00593 0.01869 0.01880 Eigenvalues --- 0.03177 0.03190 0.03888 0.03918 0.03979 Eigenvalues --- 0.04736 0.05397 0.05718 0.06845 0.09497 Eigenvalues --- 0.10497 0.10849 0.10968 0.11358 0.11562 Eigenvalues --- 0.12491 0.13572 0.14414 0.15421 0.16945 Eigenvalues --- 0.17089 0.19522 0.26787 0.30669 0.31451 Eigenvalues --- 0.32718 0.32880 0.33620 0.33966 0.34971 Eigenvalues --- 0.34989 0.35861 0.35867 0.36362 0.36369 Eigenvalues --- 0.64222 0.64250 Angle between quadratic step and forces= 65.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00238712 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000001 Iteration 3 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 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R2 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R3 2.51999 -0.00001 0.00000 -0.00002 -0.00002 2.51997 R4 2.06335 0.00000 0.00000 -0.00001 -0.00001 2.06334 R5 2.84256 0.00002 0.00000 0.00004 0.00004 2.84261 R6 2.07490 -0.00001 0.00000 -0.00007 -0.00007 2.07484 R7 2.92516 0.00008 0.00000 0.00033 0.00033 2.92549 R8 2.07811 0.00001 0.00000 0.00003 0.00003 2.07813 R9 2.07489 -0.00002 0.00000 -0.00006 -0.00006 2.07484 R10 2.84257 0.00003 0.00000 0.00004 0.00004 2.84261 R11 2.07812 0.00000 0.00000 0.00002 0.00002 2.07813 R12 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R13 2.51998 -0.00001 0.00000 -0.00001 -0.00001 2.51997 R14 2.05700 0.00000 0.00000 -0.00001 -0.00001 2.05700 R15 2.05386 0.00000 0.00000 0.00000 0.00000 2.05385 A1 2.03288 0.00000 0.00000 -0.00001 -0.00001 2.03287 A2 2.12318 0.00000 0.00000 -0.00001 -0.00001 2.12318 A3 2.12712 0.00000 0.00000 0.00001 0.00001 2.12713 A4 2.07673 -0.00001 0.00000 -0.00001 -0.00001 2.07672 A5 2.18656 0.00001 0.00000 0.00007 0.00007 2.18663 A6 2.01981 0.00000 0.00000 -0.00006 -0.00006 2.01975 A7 1.91495 0.00002 0.00000 0.00027 0.00027 1.91521 A8 1.96652 0.00001 0.00000 -0.00007 -0.00007 1.96644 A9 1.91634 -0.00001 0.00000 -0.00017 -0.00017 1.91617 A10 1.91308 -0.00002 0.00000 -0.00002 -0.00002 1.91306 A11 1.86129 0.00001 0.00000 0.00029 0.00029 1.86158 A12 1.91330 -0.00002 0.00000 -0.00024 -0.00024 1.91306 A13 1.96629 0.00001 0.00000 0.00015 0.00015 1.96644 A14 1.91502 0.00001 0.00000 0.00019 0.00019 1.91521 A15 1.86184 0.00000 0.00000 -0.00026 -0.00026 1.86158 A16 1.91620 -0.00002 0.00000 -0.00003 -0.00003 1.91617 A17 2.01968 0.00001 0.00000 0.00006 0.00006 2.01975 A18 2.18664 0.00000 0.00000 -0.00001 -0.00001 2.18663 A19 2.07678 -0.00001 0.00000 -0.00006 -0.00006 2.07672 A20 2.12319 0.00000 0.00000 -0.00001 -0.00001 2.12318 A21 2.12713 0.00000 0.00000 0.00000 0.00000 2.12713 A22 2.03286 0.00000 0.00000 0.00001 0.00001 2.03287 A23 3.88285 0.00001 0.00000 -0.00024 -0.00024 3.88261 A24 3.77514 -0.00002 0.00000 -0.00051 -0.00051 3.77464 A25 2.10628 -0.00002 0.00000 -0.00052 -0.00052 2.10576 A26 2.04046 0.00001 0.00000 -0.00007 -0.00007 2.04040 D1 -3.13992 0.00000 0.00000 -0.00010 -0.00010 -3.14001 D2 -0.01259 0.00000 0.00000 -0.00001 -0.00001 -0.01260 D3 0.00673 0.00000 0.00000 0.00002 0.00002 0.00675 D4 3.13406 0.00000 0.00000 0.00011 0.00011 3.13417 D5 0.06692 -0.00001 0.00000 0.00019 0.00019 0.06711 D6 -2.06973 -0.00001 0.00000 0.00008 0.00008 -2.06966 D7 2.10718 0.00001 0.00000 0.00060 0.00060 2.10777 D8 -3.08853 0.00000 0.00000 0.00028 0.00028 -3.08825 D9 1.05801 0.00000 0.00000 0.00016 0.00016 1.05817 D10 -1.04827 0.00001 0.00000 0.00068 0.00068 -1.04758 D11 -1.00713 0.00003 0.00000 0.00352 0.00352 -1.00362 D12 3.13825 0.00002 0.00000 0.00334 0.00334 3.14159 D13 3.13835 0.00001 0.00000 0.00324 0.00324 3.14159 D14 1.00055 0.00000 0.00000 0.00306 0.00306 1.00362 D15 -1.05854 -0.00001 0.00000 0.00037 0.00037 -1.05818 D16 2.06916 -0.00001 0.00000 0.00049 0.00049 2.06965 D17 3.08781 0.00000 0.00000 0.00044 0.00044 3.08824 D18 -0.06767 0.00000 0.00000 0.00056 0.00056 -0.06711 D19 1.04691 0.00001 0.00000 0.00066 0.00066 1.04758 D20 -2.10857 0.00001 0.00000 0.00079 0.00079 -2.10778 D21 0.01265 0.00000 0.00000 -0.00005 -0.00005 0.01260 D22 -3.13409 0.00000 0.00000 -0.00008 -0.00008 -3.13417 D23 3.13994 0.00000 0.00000 0.00007 0.00007 3.14001 D24 -0.00680 0.00000 0.00000 0.00005 0.00005 -0.00675 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004968 0.001800 NO RMS Displacement 0.002387 0.001200 NO Predicted change in Energy=-1.716651D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RB3LYP|6-31G(d)|C6H10|YD1412|26-Ja n-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,-6.8728556011,-1.6030853185,0.273 259122|H,-6.3865597342,-2.461039466,0.7340236287|H,-7.9593527855,-1.59 08027159,0.2981681268|C,-6.170412828,-0.6229257594,-0.2960748883|H,-6. 7029695148,0.2183791282,-0.7441654631|C,-4.6692523699,-0.5573829614,-0 .3660803863|H,-4.2381451224,-1.4720085971,0.0619260144|C,-4.0913754666 ,0.6798347047,0.3629114744|H,-4.519843532,1.5947286138,-0.0671558955|C ,-2.5899268986,0.7426442967,0.2966599719|H,-2.06011634,-0.0988324276,0 .7476634458|C,-1.8842277673,1.7204827504,-0.2726231197|H,-2.3677594269 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