Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4264. 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 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\react_anti2.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-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 -3.91604 1.10077 -0.10274 H -3.59466 0.79639 -1.10786 H -3.74276 2.15982 0.13086 C -4.48072 0.2393 0.77792 C -3.75603 0.28889 2.09798 H -4.65037 -0.73496 0.25867 C -2.48916 -0.5401 2.07007 H -3.49993 1.35244 2.34796 H -4.42436 -0.11008 2.90629 H -2.74524 -1.60362 1.82006 H -1.81543 -0.16359 1.25553 C -1.74848 -0.4894 3.4193 C -1.60837 -1.55172 4.20026 H -1.34575 0.49794 3.68226 H -1.2526 -1.48348 5.23706 H -1.83867 -2.57114 3.86272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.5067 estimate D2E/DX2 ! ! R5 R(4,6) 1.1169 estimate D2E/DX2 ! ! R6 R(5,7) 1.5142 estimate D2E/DX2 ! ! R7 R(5,8) 1.1221 estimate D2E/DX2 ! ! R8 R(5,9) 1.1221 estimate D2E/DX2 ! ! R9 R(7,10) 1.1221 estimate D2E/DX2 ! ! R10 R(7,11) 1.1221 estimate D2E/DX2 ! ! R11 R(7,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.5661 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.7159 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.718 estimate D2E/DX2 ! ! A4 A(1,4,5) 110.3651 estimate D2E/DX2 ! ! A5 A(1,4,6) 108.4007 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.6009 estimate D2E/DX2 ! ! A7 A(4,5,7) 111.6065 estimate D2E/DX2 ! ! A8 A(4,5,8) 109.6417 estimate D2E/DX2 ! ! A9 A(4,5,9) 109.4465 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.3929 estimate D2E/DX2 ! ! A11 A(7,5,9) 108.4766 estimate D2E/DX2 ! ! A12 A(8,5,9) 108.2056 estimate D2E/DX2 ! ! A13 A(5,7,10) 109.3931 estimate D2E/DX2 ! ! A14 A(5,7,11) 109.3904 estimate D2E/DX2 ! ! A15 A(5,7,12) 111.6054 estimate D2E/DX2 ! ! A16 A(10,7,11) 107.0555 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.6438 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.643 estimate D2E/DX2 ! ! A19 A(7,12,13) 122.7159 estimate D2E/DX2 ! ! A20 A(7,12,14) 114.5661 estimate D2E/DX2 ! ! A21 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 127.6764 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -6.41 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -52.325 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 173.5886 estimate D2E/DX2 ! ! D5 D(1,4,5,7) -80.7095 estimate D2E/DX2 ! ! D6 D(1,4,5,8) 40.6602 estimate D2E/DX2 ! ! D7 D(1,4,5,9) 159.2028 estimate D2E/DX2 ! ! D8 D(6,4,5,7) 46.9324 estimate D2E/DX2 ! ! D9 D(6,4,5,8) 168.3021 estimate D2E/DX2 ! ! D10 D(6,4,5,9) -73.1554 estimate D2E/DX2 ! ! D11 D(4,5,7,10) -58.484 estimate D2E/DX2 ! ! D12 D(4,5,7,11) 58.4869 estimate D2E/DX2 ! ! D13 D(4,5,7,12) 180.0 estimate D2E/DX2 ! ! D14 D(8,5,7,10) -179.9979 estimate D2E/DX2 ! ! D15 D(8,5,7,11) -63.027 estimate D2E/DX2 ! ! D16 D(8,5,7,12) 58.4861 estimate D2E/DX2 ! ! D17 D(9,5,7,10) 62.1724 estimate D2E/DX2 ! ! D18 D(9,5,7,11) 179.1433 estimate D2E/DX2 ! ! D19 D(9,5,7,12) -59.3436 estimate D2E/DX2 ! ! D20 D(5,7,12,13) 113.92 estimate D2E/DX2 ! ! D21 D(5,7,12,14) -66.0787 estimate D2E/DX2 ! ! D22 D(10,7,12,13) -7.4507 estimate D2E/DX2 ! ! D23 D(10,7,12,14) 172.5506 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -124.7133 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 55.2879 estimate D2E/DX2 ! ! D26 D(7,12,13,15) -168.16 estimate D2E/DX2 ! ! D27 D(7,12,13,16) 11.8404 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 11.8386 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -168.1609 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.916039 1.100770 -0.102742 2 1 0 -3.594657 0.796387 -1.107856 3 1 0 -3.742761 2.159820 0.130858 4 6 0 -4.480719 0.239295 0.777920 5 6 0 -3.756027 0.288888 2.097981 6 1 0 -4.650371 -0.734957 0.258673 7 6 0 -2.489162 -0.540103 2.070072 8 1 0 -3.499933 1.352436 2.347963 9 1 0 -4.424363 -0.110079 2.906294 10 1 0 -2.745242 -1.603617 1.820059 11 1 0 -1.815435 -0.163590 1.255525 12 6 0 -1.748483 -0.489397 3.419303 13 6 0 -1.608367 -1.551722 4.200256 14 1 0 -1.345748 0.497942 3.682263 15 1 0 -1.252597 -1.483476 5.237058 16 1 0 -1.838667 -2.571140 3.862720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098267 0.000000 3 H 1.098263 1.848052 0.000000 4 C 1.355200 2.156759 2.156777 0.000000 5 C 2.351157 3.249768 2.714799 1.506718 0.000000 6 H 2.009914 2.308018 3.036416 1.116945 2.287174 7 C 3.074014 3.620436 3.552695 2.498683 1.514250 8 H 2.498487 3.501549 2.372001 2.160106 1.122144 9 H 3.283116 4.198035 3.649667 2.157595 1.122149 10 H 3.518755 3.879976 4.244043 2.737564 2.163447 11 H 2.802862 3.110107 3.221443 2.737547 2.163416 12 C 4.430771 5.055370 4.670050 3.869497 2.526233 13 C 5.556694 6.134739 5.906875 4.813577 3.524180 14 H 4.614766 5.300180 4.595649 4.281372 2.891902 15 H 6.502747 7.137294 6.748911 5.768243 4.388877 16 H 5.789930 6.255428 6.319363 4.939127 3.869152 6 7 8 9 10 6 H 0.000000 7 C 2.826651 0.000000 8 H 3.169518 2.163466 0.000000 9 H 2.729735 2.151555 1.818036 0.000000 10 H 2.611898 1.122117 3.096206 2.495999 0.000000 11 H 3.058928 1.122122 2.515808 3.087784 1.804693 12 C 4.297771 1.540000 2.758205 2.750889 2.189200 13 C 5.045490 2.517311 3.929776 3.417967 2.638279 14 H 4.915439 2.232508 2.674141 3.232597 3.137346 15 H 6.073670 3.528292 4.630312 4.168786 3.730725 16 H 4.926095 2.786008 4.522029 3.695591 2.435251 11 12 13 14 15 11 H 0.000000 12 C 2.189193 0.000000 13 C 3.262089 1.325916 0.000000 14 H 2.558766 1.098263 2.130353 0.000000 15 H 4.232197 2.130336 1.098267 2.520333 0.000000 16 H 3.548845 2.130353 1.098263 3.113647 1.848052 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 -2.641198 0.403708 -0.248795 2 1 0 -3.112878 0.411080 -1.240588 3 1 0 -2.811970 1.311829 0.344784 4 6 0 -1.907859 -0.641359 0.205756 5 6 0 -0.561166 -0.166991 0.686999 6 1 0 -1.986197 -1.475044 -0.533431 7 6 0 0.402950 0.033931 -0.463245 8 1 0 -0.679281 0.798172 1.247104 9 1 0 -0.125502 -0.927774 1.387444 10 1 0 0.521034 -0.931196 -1.023362 11 1 0 -0.025452 0.781416 -1.182199 12 6 0 1.779380 0.518777 0.028655 13 6 0 2.878326 -0.215177 -0.079431 14 1 0 1.777002 1.521692 0.476245 15 1 0 3.815464 0.040173 0.433169 16 1 0 2.925178 -1.127678 -0.688799 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6145777 1.4995642 1.4771894 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5248741200 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722806. 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(RHF) = -231.628495602 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0034 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18166 -11.18019 -11.17754 -11.17728 -11.17614 Alpha occ. eigenvalues -- -11.16811 -1.10463 -1.05056 -0.96700 -0.85132 Alpha occ. eigenvalues -- -0.75564 -0.74921 -0.65099 -0.63197 -0.60130 Alpha occ. eigenvalues -- -0.56630 -0.54863 -0.52129 -0.50281 -0.46913 Alpha occ. eigenvalues -- -0.46026 -0.36117 -0.33631 Alpha virt. eigenvalues -- 0.13226 0.19065 0.27282 0.28105 0.29416 Alpha virt. eigenvalues -- 0.31198 0.32045 0.33107 0.36572 0.36768 Alpha virt. eigenvalues -- 0.37583 0.38099 0.46890 0.49931 0.50497 Alpha virt. eigenvalues -- 0.55228 0.59808 0.87753 0.91326 0.93139 Alpha virt. eigenvalues -- 0.95981 0.98988 0.99955 1.02626 1.04226 Alpha virt. eigenvalues -- 1.06665 1.08485 1.08950 1.11539 1.12087 Alpha virt. eigenvalues -- 1.16953 1.22583 1.24687 1.28335 1.30524 Alpha virt. eigenvalues -- 1.32172 1.34669 1.35575 1.36791 1.37762 Alpha virt. eigenvalues -- 1.40409 1.42642 1.54479 1.61051 1.69161 Alpha virt. eigenvalues -- 1.75120 1.80130 2.01599 2.16438 2.26431 Alpha virt. eigenvalues -- 2.55007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.320403 0.380826 0.384153 0.488759 -0.148227 -0.065368 2 H 0.380826 0.488251 -0.027984 -0.047669 0.005539 -0.004160 3 H 0.384153 -0.027984 0.488970 -0.050948 -0.005333 0.003264 4 C 0.488759 -0.047669 -0.050948 5.364197 0.284169 0.397078 5 C -0.148227 0.005539 -0.005333 0.284169 5.529211 -0.039382 6 H -0.065368 -0.004160 0.003264 0.397078 -0.039382 0.500578 7 C -0.012689 0.000003 0.000099 -0.093833 0.226917 -0.000328 8 H -0.003283 0.000133 0.003246 -0.044966 0.387029 0.002282 9 H 0.006556 -0.000107 0.000133 -0.045536 0.369825 -0.000263 10 H 0.000375 0.000002 0.000011 0.000074 -0.047851 0.002227 11 H 0.006377 -0.000448 0.000194 0.001482 -0.053700 0.000297 12 C 0.000304 0.000004 -0.000002 0.004590 -0.082749 -0.000009 13 C -0.000005 0.000000 0.000000 -0.000064 0.000458 0.000000 14 H 0.000005 0.000000 0.000001 -0.000026 -0.000190 0.000001 15 H 0.000000 0.000000 0.000000 0.000001 -0.000070 0.000000 16 H 0.000000 0.000000 0.000000 -0.000003 0.000044 0.000000 7 8 9 10 11 12 1 C -0.012689 -0.003283 0.006556 0.000375 0.006377 0.000304 2 H 0.000003 0.000133 -0.000107 0.000002 -0.000448 0.000004 3 H 0.000099 0.003246 0.000133 0.000011 0.000194 -0.000002 4 C -0.093833 -0.044966 -0.045536 0.000074 0.001482 0.004590 5 C 0.226917 0.387029 0.369825 -0.047851 -0.053700 -0.082749 6 H -0.000328 0.002282 -0.000263 0.002227 0.000297 -0.000009 7 C 5.486455 -0.048013 -0.056252 0.388099 0.373876 0.276958 8 H -0.048013 0.511366 -0.019699 0.002999 -0.001345 -0.000109 9 H -0.056252 -0.019699 0.532383 -0.001180 0.003529 0.001743 10 H 0.388099 0.002999 -0.001180 0.507377 -0.020992 -0.045190 11 H 0.373876 -0.001345 0.003529 -0.020992 0.520159 -0.041643 12 C 0.276958 -0.000109 0.001743 -0.045190 -0.041643 5.262300 13 C -0.081248 0.000195 0.000920 0.002113 0.001036 0.542312 14 H -0.040209 0.001456 0.000296 0.001867 0.000295 0.392850 15 H 0.002643 0.000001 -0.000016 0.000063 -0.000054 -0.048137 16 H -0.002642 0.000003 0.000065 0.002211 0.000122 -0.051871 13 14 15 16 1 C -0.000005 0.000005 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000001 0.000000 0.000000 4 C -0.000064 -0.000026 0.000001 -0.000003 5 C 0.000458 -0.000190 -0.000070 0.000044 6 H 0.000000 0.000001 0.000000 0.000000 7 C -0.081248 -0.040209 0.002643 -0.002642 8 H 0.000195 0.001456 0.000001 0.000003 9 H 0.000920 0.000296 -0.000016 0.000065 10 H 0.002113 0.001867 0.000063 0.002211 11 H 0.001036 0.000295 -0.000054 0.000122 12 C 0.542312 0.392850 -0.048137 -0.051871 13 C 5.193536 -0.034796 0.389379 0.396050 14 H -0.034796 0.456574 -0.001896 0.001943 15 H 0.389379 -0.001896 0.474735 -0.023462 16 H 0.396050 0.001943 -0.023462 0.472440 Mulliken charges: 1 1 C -0.358184 2 H 0.205609 3 H 0.204196 4 C -0.257306 5 C -0.425690 6 H 0.203782 7 C -0.419836 8 H 0.208705 9 H 0.207604 10 H 0.207796 11 H 0.210815 12 C -0.211349 13 C -0.409885 14 H 0.221829 15 H 0.206813 16 H 0.205099 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051622 4 C -0.053523 5 C -0.009382 7 C -0.001224 12 C 0.010480 13 C 0.002027 Electronic spatial extent (au): = 851.0124 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1789 Y= 0.5135 Z= -0.5767 Tot= 0.7926 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6242 YY= -37.9672 ZZ= -40.4933 XY= -2.2794 XZ= 2.6194 YZ= 2.2453 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9293 YY= 1.7277 ZZ= -0.7984 XY= -2.2794 XZ= 2.6194 YZ= 2.2453 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.2307 YYY= 1.7025 ZZZ= -2.2128 XYY= 0.2396 XXY= 3.3189 XXZ= -3.5725 XZZ= -2.7613 YZZ= 0.2471 YYZ= -0.4097 XYZ= 1.1607 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -980.0081 YYYY= -110.7061 ZZZZ= -107.3815 XXXY= -29.1333 XXXZ= 35.3297 YYYX= -3.2044 YYYZ= 6.5744 ZZZX= 6.6911 ZZZY= 1.8437 XXYY= -177.8303 XXZZ= -183.1931 YYZZ= -34.3369 XXYZ= 13.9163 YYXZ= 0.8705 ZZXY= -3.8230 N-N= 2.145248741200D+02 E-N=-9.667650721247D+02 KE= 2.308371896466D+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 -0.021415636 0.009270155 -0.013599588 2 1 -0.025845765 0.009488936 0.005534236 3 1 0.012232718 -0.019078907 0.004998052 4 6 0.075098767 -0.005030660 -0.069179268 5 6 -0.055762774 0.016503706 0.059014346 6 1 -0.005368284 0.011498158 0.029965796 7 6 0.033470998 -0.024602688 -0.016683402 8 1 -0.007951904 -0.022728261 -0.004375666 9 1 0.018588130 0.010344538 -0.008822610 10 1 0.006653829 0.021867851 0.005718309 11 1 -0.015005314 -0.006820537 0.016024713 12 6 -0.003926932 -0.002665572 -0.007660311 13 6 0.003265031 -0.002087569 0.009126450 14 1 -0.011680217 -0.013990934 0.003760851 15 1 0.002999184 0.000320612 -0.018894837 16 1 -0.005351831 0.017711172 0.005072930 ------------------------------------------------------------------- Cartesian Forces: Max 0.075098767 RMS 0.023232588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065705913 RMS 0.014285048 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00577 0.00677 0.01477 0.02681 Eigenvalues --- 0.02681 0.02928 0.03069 0.03069 0.04192 Eigenvalues --- 0.04371 0.05481 0.05618 0.09102 0.09185 Eigenvalues --- 0.12526 0.12697 0.12724 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21934 0.21985 Eigenvalues --- 0.22000 0.22776 0.28519 0.30927 0.31347 Eigenvalues --- 0.31347 0.31350 0.31350 0.31683 0.31876 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.53930 0.60481 RFO step: Lambda=-6.65813025D-02 EMin= 2.36824170D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.895 Iteration 1 RMS(Cart)= 0.13076208 RMS(Int)= 0.01470890 Iteration 2 RMS(Cart)= 0.02349149 RMS(Int)= 0.00392373 Iteration 3 RMS(Cart)= 0.00069398 RMS(Int)= 0.00388097 Iteration 4 RMS(Cart)= 0.00000147 RMS(Int)= 0.00388096 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00388096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07542 -0.01526 0.00000 -0.03370 -0.03370 2.04172 R2 2.07542 -0.01540 0.00000 -0.03403 -0.03403 2.04139 R3 2.56096 -0.01281 0.00000 -0.01892 -0.01892 2.54203 R4 2.84728 0.02015 0.00000 0.04706 0.04706 2.89434 R5 2.11072 -0.02314 0.00000 -0.05378 -0.05378 2.05694 R6 2.86152 0.01441 0.00000 0.03432 0.03432 2.89584 R7 2.12055 -0.02433 0.00000 -0.05732 -0.05732 2.06322 R8 2.12055 -0.02110 0.00000 -0.04972 -0.04972 2.07084 R9 2.12049 -0.02352 0.00000 -0.05540 -0.05540 2.06509 R10 2.12050 -0.02293 0.00000 -0.05402 -0.05402 2.06649 R11 2.91018 -0.01462 0.00000 -0.03722 -0.03722 2.87296 R12 2.50562 -0.01544 0.00000 -0.02060 -0.02060 2.48502 R13 2.07542 -0.01596 0.00000 -0.03526 -0.03526 2.04016 R14 2.07542 -0.01685 0.00000 -0.03721 -0.03721 2.03821 R15 2.07542 -0.01688 0.00000 -0.03728 -0.03728 2.03814 A1 1.99956 0.00168 0.00000 0.00663 0.00626 2.00581 A2 2.14180 0.00146 0.00000 0.00578 0.00541 2.14720 A3 2.14183 -0.00314 0.00000 -0.01241 -0.01278 2.12905 A4 1.92623 0.06571 0.00000 0.22826 0.21451 2.14075 A5 1.89195 -0.01029 0.00000 0.04705 0.03442 1.92637 A6 2.10488 -0.02113 0.00000 -0.03486 -0.05466 2.05023 A7 1.94790 -0.00727 0.00000 -0.02093 -0.02088 1.92702 A8 1.91361 -0.00005 0.00000 -0.00458 -0.00460 1.90900 A9 1.91020 0.00889 0.00000 0.04397 0.04397 1.95418 A10 1.90927 0.00397 0.00000 0.01022 0.01014 1.91941 A11 1.89327 -0.00229 0.00000 -0.01252 -0.01233 1.88094 A12 1.88854 -0.00318 0.00000 -0.01615 -0.01621 1.87234 A13 1.90927 0.00257 0.00000 0.00962 0.00960 1.91887 A14 1.90922 -0.00043 0.00000 -0.00390 -0.00388 1.90534 A15 1.94788 -0.00409 0.00000 -0.01341 -0.01341 1.93447 A16 1.86847 -0.00049 0.00000 0.00054 0.00054 1.86901 A17 1.91365 -0.00014 0.00000 -0.00301 -0.00298 1.91066 A18 1.91363 0.00274 0.00000 0.01075 0.01072 1.92435 A19 2.14180 0.00632 0.00000 0.01975 0.01975 2.16155 A20 1.99956 0.00123 0.00000 0.00749 0.00749 2.00705 A21 2.14183 -0.00756 0.00000 -0.02724 -0.02724 2.11459 A22 2.14180 -0.00105 0.00000 -0.00417 -0.00417 2.13763 A23 2.14183 -0.00274 0.00000 -0.01081 -0.01081 2.13102 A24 1.99956 0.00379 0.00000 0.01498 0.01498 2.01453 D1 2.22837 0.02907 0.00000 0.28750 0.29545 2.52383 D2 -0.11188 0.01210 0.00000 0.10718 0.09921 -0.01266 D3 -0.91324 0.02350 0.00000 0.23414 0.24211 -0.67113 D4 3.02969 0.00654 0.00000 0.05383 0.04587 3.07557 D5 -1.40865 -0.01700 0.00000 -0.13383 -0.13175 -1.54040 D6 0.70965 -0.01682 0.00000 -0.13787 -0.13563 0.57402 D7 2.77861 -0.01540 0.00000 -0.13395 -0.13162 2.64699 D8 0.81912 0.01606 0.00000 0.13964 0.13729 0.95641 D9 2.93743 0.01624 0.00000 0.13560 0.13341 3.07083 D10 -1.27680 0.01767 0.00000 0.13952 0.13742 -1.13938 D11 -1.02074 -0.00276 0.00000 -0.01606 -0.01611 -1.03685 D12 1.02079 -0.00212 0.00000 -0.01212 -0.01218 1.00861 D13 3.14159 -0.00165 0.00000 -0.01002 -0.01004 3.13156 D14 -3.14156 -0.00063 0.00000 -0.00352 -0.00351 3.13812 D15 -1.10003 0.00001 0.00000 0.00042 0.00042 -1.09961 D16 1.02077 0.00048 0.00000 0.00252 0.00256 1.02334 D17 1.08511 0.00226 0.00000 0.01731 0.01733 1.10244 D18 3.12664 0.00290 0.00000 0.02125 0.02126 -3.13528 D19 -1.03574 0.00337 0.00000 0.02335 0.02340 -1.01234 D20 1.98828 0.00036 0.00000 -0.00055 -0.00052 1.98776 D21 -1.15329 0.00050 0.00000 0.00101 0.00105 -1.15224 D22 -0.13004 -0.00009 0.00000 -0.00179 -0.00182 -0.13186 D23 3.01158 0.00005 0.00000 -0.00024 -0.00024 3.01133 D24 -2.17666 -0.00102 0.00000 -0.00699 -0.00702 -2.18368 D25 0.96496 -0.00088 0.00000 -0.00543 -0.00545 0.95951 D26 -2.93495 -0.00758 0.00000 -0.06963 -0.06963 -3.00458 D27 0.20665 -0.00740 0.00000 -0.06799 -0.06800 0.13866 D28 0.20662 -0.00773 0.00000 -0.07131 -0.07130 0.13532 D29 -2.93496 -0.00755 0.00000 -0.06967 -0.06966 -3.00462 Item Value Threshold Converged? Maximum Force 0.065706 0.000450 NO RMS Force 0.014285 0.000300 NO Maximum Displacement 0.741890 0.001800 NO RMS Displacement 0.141816 0.001200 NO Predicted change in Energy=-4.565719D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.016468 1.151648 -0.241136 2 1 0 -3.987249 0.891990 -1.289494 3 1 0 -3.814885 2.190400 -0.023624 4 6 0 -4.337126 0.270820 0.723667 5 6 0 -3.685591 0.289634 2.109669 6 1 0 -4.565093 -0.700805 0.289178 7 6 0 -2.408641 -0.557529 2.111457 8 1 0 -3.450295 1.319518 2.385400 9 1 0 -4.352915 -0.109640 2.881758 10 1 0 -2.645247 -1.588994 1.838863 11 1 0 -1.722121 -0.173807 1.351674 12 6 0 -1.746055 -0.534138 3.479582 13 6 0 -1.637411 -1.587769 4.258895 14 1 0 -1.359952 0.427300 3.783080 15 1 0 -1.275763 -1.523248 5.272981 16 1 0 -1.903761 -2.577925 3.924399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080431 0.000000 3 H 1.080256 1.821540 0.000000 4 C 1.345186 2.135669 2.125081 0.000000 5 C 2.525636 3.465277 2.860169 1.531619 0.000000 6 H 2.003448 2.315838 3.003286 1.088487 2.251373 7 C 3.322814 4.019898 3.753293 2.516183 1.532412 8 H 2.692104 3.738442 2.587423 2.155828 1.091812 9 H 3.384747 4.305383 3.744450 2.191428 1.095839 10 H 3.703750 4.212228 4.372726 2.750459 2.164462 11 H 3.091586 3.639024 3.443919 2.725864 2.155121 12 C 4.673371 5.459018 4.896490 3.867386 2.513376 13 C 5.780536 6.515793 6.111949 4.820856 3.512670 14 H 4.876072 5.731460 4.860680 4.271775 2.868423 15 H 6.713570 7.500108 6.949270 5.769479 4.370395 16 H 5.977034 6.600448 6.478905 4.927606 3.832892 6 7 8 9 10 6 H 0.000000 7 C 2.826926 0.000000 8 H 3.117471 2.164115 0.000000 9 H 2.667576 2.138730 1.761700 0.000000 10 H 2.622253 1.092799 3.066960 2.488422 0.000000 11 H 3.080440 1.093537 2.507029 3.044068 1.758484 12 C 4.260684 1.520306 2.745489 2.708008 2.147842 13 C 5.011654 2.503533 3.904977 3.384572 2.621505 14 H 4.873694 2.205438 2.668163 3.171516 3.081786 15 H 6.027802 3.494461 4.598699 4.145492 3.697699 16 H 4.880686 2.761098 4.466582 3.630136 2.424304 11 12 13 14 15 11 H 0.000000 12 C 2.158334 0.000000 13 C 3.233945 1.315017 0.000000 14 H 2.530659 1.079606 2.088992 0.000000 15 H 4.170957 2.101379 1.078575 2.455918 0.000000 16 H 3.525860 2.097570 1.078536 3.057299 1.823567 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 -2.834520 0.237672 -0.304045 2 1 0 -3.515525 -0.194288 -1.023054 3 1 0 -3.000206 1.283773 -0.091501 4 6 0 -1.887059 -0.476807 0.329486 5 6 0 -0.513375 0.101530 0.682153 6 1 0 -1.928409 -1.519538 0.019961 7 6 0 0.466253 -0.102268 -0.478486 8 1 0 -0.614238 1.166106 0.902514 9 1 0 -0.083565 -0.375359 1.570242 10 1 0 0.569532 -1.168148 -0.696296 11 1 0 0.061745 0.371597 -1.377179 12 6 0 1.829763 0.481126 -0.144085 13 6 0 2.917506 -0.241374 0.011091 14 1 0 1.852585 1.555157 -0.036912 15 1 0 3.845054 0.177622 0.368050 16 1 0 2.941619 -1.296202 -0.212507 --------------------------------------------------------------------- Rotational constants (GHZ): 13.9432433 1.4141076 1.4055115 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3759321350 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984895 0.173087 -0.003906 -0.002917 Ang= 19.94 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722496. 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(RHF) = -231.669486397 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0025 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 -0.016317228 0.003773334 0.020103395 2 1 -0.014212509 0.001213564 0.004617856 3 1 0.011345757 -0.005252845 0.001702415 4 6 0.050311247 -0.006744549 -0.044104949 5 6 -0.034808874 0.012608864 0.010506774 6 1 -0.005382223 -0.000816247 0.017333323 7 6 0.016234853 -0.009105443 -0.006381164 8 1 -0.000491770 -0.004531204 -0.001441878 9 1 0.003376599 0.003396120 -0.005585409 10 1 0.000175173 0.005403713 0.001453344 11 1 -0.004142175 -0.000693463 0.003928736 12 6 -0.001411661 0.001549800 -0.007989784 13 6 0.001409467 -0.003379397 0.005906500 14 1 -0.005469810 -0.001713755 0.003715819 15 1 0.004380544 0.000374962 -0.005367521 16 1 -0.004997390 0.003916546 0.001602544 ------------------------------------------------------------------- Cartesian Forces: Max 0.050311247 RMS 0.013057983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023698862 RMS 0.006084710 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.10D-02 DEPred=-4.57D-02 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 6.08D-01 DXNew= 5.0454D-01 1.8238D+00 Trust test= 8.98D-01 RLast= 6.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00578 0.00677 0.01448 0.02309 Eigenvalues --- 0.02664 0.02964 0.03069 0.03138 0.04269 Eigenvalues --- 0.04467 0.05495 0.05684 0.08977 0.09026 Eigenvalues --- 0.12612 0.12738 0.13431 0.15910 0.16000 Eigenvalues --- 0.16000 0.16000 0.16067 0.21662 0.21918 Eigenvalues --- 0.21986 0.24757 0.28187 0.29609 0.31029 Eigenvalues --- 0.31348 0.31350 0.31355 0.31794 0.33310 Eigenvalues --- 0.33801 0.33875 0.33875 0.33875 0.35221 Eigenvalues --- 0.54882 0.60894 RFO step: Lambda=-2.53383661D-02 EMin= 2.36831449D-03 Quartic linear search produced a step of 0.75345. Iteration 1 RMS(Cart)= 0.08229169 RMS(Int)= 0.03984473 Iteration 2 RMS(Cart)= 0.05166439 RMS(Int)= 0.00966734 Iteration 3 RMS(Cart)= 0.00386861 RMS(Int)= 0.00893734 Iteration 4 RMS(Cart)= 0.00001521 RMS(Int)= 0.00893732 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00893732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04172 -0.00516 -0.02539 0.00516 -0.02023 2.02149 R2 2.04139 -0.00259 -0.02564 0.01673 -0.00891 2.03248 R3 2.54203 -0.02370 -0.01426 -0.05194 -0.06619 2.47584 R4 2.89434 -0.01054 0.03545 -0.08844 -0.05298 2.84136 R5 2.05694 -0.00506 -0.04052 0.02102 -0.01950 2.03744 R6 2.89584 0.00716 0.02586 0.00580 0.03166 2.92750 R7 2.06322 -0.00474 -0.04319 0.02514 -0.01805 2.04517 R8 2.07084 -0.00723 -0.03746 0.00707 -0.03039 2.04044 R9 2.06509 -0.00550 -0.04174 0.01997 -0.02178 2.04331 R10 2.06649 -0.00557 -0.04070 0.01847 -0.02223 2.04426 R11 2.87296 -0.00456 -0.02804 0.00751 -0.02053 2.85243 R12 2.48502 0.00060 -0.01552 0.01819 0.00267 2.48769 R13 2.04016 -0.00244 -0.02656 0.01842 -0.00814 2.03202 R14 2.03821 -0.00356 -0.02804 0.01512 -0.01292 2.02529 R15 2.03814 -0.00286 -0.02809 0.01824 -0.00985 2.02829 A1 2.00581 0.00297 0.00471 0.02038 0.02477 2.03059 A2 2.14720 -0.00457 0.00407 -0.04411 -0.04035 2.10685 A3 2.12905 0.00156 -0.00963 0.02474 0.01479 2.14385 A4 2.14075 0.00774 0.16162 -0.08946 0.03849 2.17924 A5 1.92637 0.01047 0.02594 0.16769 0.16414 2.09052 A6 2.05023 -0.00984 -0.04118 0.01869 -0.06044 1.98979 A7 1.92702 -0.00498 -0.01573 -0.01743 -0.03314 1.89388 A8 1.90900 0.00174 -0.00347 0.01183 0.00818 1.91718 A9 1.95418 0.00058 0.03313 -0.03961 -0.00622 1.94795 A10 1.91941 0.00064 0.00764 -0.00926 -0.00182 1.91759 A11 1.88094 0.00286 -0.00929 0.03720 0.02793 1.90887 A12 1.87234 -0.00068 -0.01221 0.01841 0.00605 1.87839 A13 1.91887 -0.00041 0.00724 -0.01594 -0.00869 1.91018 A14 1.90534 -0.00048 -0.00292 -0.00540 -0.00830 1.89704 A15 1.93447 -0.00103 -0.01010 0.00245 -0.00766 1.92681 A16 1.86901 0.00049 0.00041 0.01040 0.01073 1.87974 A17 1.91066 0.00076 -0.00225 0.01106 0.00876 1.91942 A18 1.92435 0.00072 0.00808 -0.00248 0.00550 1.92985 A19 2.16155 0.00263 0.01488 0.00045 0.01530 2.17685 A20 2.00705 0.00090 0.00565 0.00387 0.00949 2.01654 A21 2.11459 -0.00354 -0.02053 -0.00434 -0.02490 2.08969 A22 2.13763 -0.00108 -0.00314 -0.00574 -0.00888 2.12876 A23 2.13102 -0.00076 -0.00815 0.00281 -0.00534 2.12568 A24 2.01453 0.00184 0.01129 0.00293 0.01421 2.02874 D1 2.52383 0.01679 0.22261 0.23215 0.47296 2.99679 D2 -0.01266 0.00659 0.07475 0.05755 0.11408 0.10142 D3 -0.67113 0.01572 0.18242 0.25696 0.45760 -0.21353 D4 3.07557 0.00551 0.03456 0.08236 0.09872 -3.10890 D5 -1.54040 -0.00827 -0.09927 -0.10668 -0.19546 -1.73585 D6 0.57402 -0.00953 -0.10219 -0.12160 -0.21327 0.36075 D7 2.64699 -0.00888 -0.09917 -0.11561 -0.20429 2.44270 D8 0.95641 0.00959 0.10344 0.12268 0.21561 1.17202 D9 3.07083 0.00834 0.10052 0.10776 0.19779 -3.01456 D10 -1.13938 0.00899 0.10354 0.11375 0.20677 -0.93261 D11 -1.03685 -0.00001 -0.01214 0.01167 -0.00035 -1.03720 D12 1.00861 0.00006 -0.00917 0.01189 0.00281 1.01142 D13 3.13156 -0.00002 -0.00756 0.00679 -0.00063 3.13093 D14 3.13812 0.00062 -0.00265 0.01417 0.01153 -3.13354 D15 -1.09961 0.00070 0.00032 0.01440 0.01469 -1.08492 D16 1.02334 0.00061 0.00193 0.00929 0.01124 1.03458 D17 1.10244 -0.00053 0.01305 -0.02390 -0.01096 1.09148 D18 -3.13528 -0.00046 0.01602 -0.02368 -0.00780 3.14010 D19 -1.01234 -0.00054 0.01763 -0.02878 -0.01124 -1.02358 D20 1.98776 -0.00027 -0.00039 -0.01198 -0.01240 1.97536 D21 -1.15224 0.00010 0.00079 0.00077 0.00165 -1.15059 D22 -0.13186 0.00041 -0.00137 -0.00095 -0.00234 -0.13420 D23 3.01133 0.00077 -0.00018 0.01180 0.01171 3.02304 D24 -2.18368 -0.00107 -0.00529 -0.01881 -0.02422 -2.20790 D25 0.95951 -0.00070 -0.00410 -0.00606 -0.01017 0.94934 D26 -3.00458 -0.00478 -0.05247 -0.06042 -0.11297 -3.11755 D27 0.13866 -0.00477 -0.05123 -0.06191 -0.11323 0.02543 D28 0.13532 -0.00516 -0.05372 -0.07391 -0.12755 0.00778 D29 -3.00462 -0.00515 -0.05249 -0.07540 -0.12780 -3.13243 Item Value Threshold Converged? Maximum Force 0.023699 0.000450 NO RMS Force 0.006085 0.000300 NO Maximum Displacement 0.669074 0.001800 NO RMS Displacement 0.116410 0.001200 NO Predicted change in Energy=-2.207582D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.040873 1.171730 -0.238563 2 1 0 -4.341307 1.018486 -1.253732 3 1 0 -3.669022 2.150732 0.006536 4 6 0 -4.197536 0.226978 0.655535 5 6 0 -3.652813 0.270470 2.056301 6 1 0 -4.545641 -0.746726 0.350300 7 6 0 -2.349493 -0.565625 2.103382 8 1 0 -3.443359 1.294368 2.337452 9 1 0 -4.359008 -0.126607 2.770088 10 1 0 -2.564990 -1.584823 1.813633 11 1 0 -1.651061 -0.159790 1.383848 12 6 0 -1.756874 -0.538474 3.491357 13 6 0 -1.669594 -1.581338 4.289987 14 1 0 -1.402811 0.420270 3.825592 15 1 0 -1.259217 -1.507221 5.277265 16 1 0 -2.004974 -2.554973 3.987364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069725 0.000000 3 H 1.075542 1.822697 0.000000 4 C 1.310157 2.071824 2.097941 0.000000 5 C 2.495849 3.462639 2.781579 1.503582 0.000000 6 H 2.069305 2.393876 3.046620 1.078167 2.177675 7 C 3.371035 4.212713 3.676481 2.477851 1.549166 8 H 2.647247 3.712011 2.493482 2.130012 1.082260 9 H 3.292244 4.183620 3.646858 2.149984 1.079756 10 H 3.740097 4.397868 4.294049 2.699818 2.164337 11 H 3.180623 3.947479 3.362687 2.676670 2.155070 12 C 4.696143 5.623104 4.799179 3.818984 2.511646 13 C 5.806041 6.680565 6.022791 4.782231 3.514499 14 H 4.903205 5.898488 4.766068 4.230498 2.866242 15 H 6.733405 7.650647 6.853347 5.744698 4.389088 16 H 5.990965 6.759967 6.384333 4.862887 3.798356 6 7 8 9 10 6 H 0.000000 7 C 2.815877 0.000000 8 H 3.054483 2.170462 0.000000 9 H 2.504946 2.162264 1.744924 0.000000 10 H 2.601294 1.081276 3.055431 2.501939 0.000000 11 H 3.129106 1.081775 2.497252 3.042325 1.746625 12 C 4.205572 1.509440 2.745003 2.731477 2.136037 13 C 4.948672 2.505030 3.902348 3.414569 2.633263 14 H 4.828759 2.198682 2.672535 3.186262 3.069045 15 H 5.971091 3.485518 4.611060 4.219092 3.702406 16 H 4.790928 2.761447 4.428159 3.594468 2.445387 11 12 13 14 15 11 H 0.000000 12 C 2.143873 0.000000 13 C 3.235241 1.316431 0.000000 14 H 2.521946 1.075297 2.072020 0.000000 15 H 4.138576 2.091793 1.071737 2.417270 0.000000 16 H 3.555341 2.091374 1.073325 3.039875 1.821478 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 -2.859267 0.244544 -0.230410 2 1 0 -3.724419 -0.224181 -0.650076 3 1 0 -2.895319 1.315275 -0.135402 4 6 0 -1.854341 -0.473901 0.206021 5 6 0 -0.528203 0.081265 0.646369 6 1 0 -1.855408 -1.541842 0.057883 7 6 0 0.483751 -0.082665 -0.515092 8 1 0 -0.633484 1.128723 0.897435 9 1 0 -0.154479 -0.428736 1.521642 10 1 0 0.577533 -1.130324 -0.765635 11 1 0 0.098219 0.430535 -1.385855 12 6 0 1.829924 0.476205 -0.122801 13 6 0 2.919646 -0.242573 0.047064 14 1 0 1.862434 1.539397 0.034773 15 1 0 3.849133 0.198346 0.347506 16 1 0 2.926717 -1.304442 -0.109178 --------------------------------------------------------------------- Rotational constants (GHZ): 14.8387899 1.4143090 1.4029000 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5875737474 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.012881 0.000156 -0.000165 Ang= -1.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722526. 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(RHF) = -231.690287081 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0014 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 -0.008835288 0.008147888 -0.003443578 2 1 -0.000449359 0.001342529 -0.003518290 3 1 0.002286237 -0.001852047 0.000504084 4 6 0.011580339 -0.012876901 0.000898372 5 6 -0.002052578 0.005367700 -0.003326171 6 1 -0.005197695 0.002485725 -0.000721758 7 6 0.000261104 0.000168616 0.008332905 8 1 0.001622064 0.001535539 0.001256432 9 1 -0.001772504 -0.002539241 0.001618845 10 1 -0.000624260 -0.002274612 -0.000605828 11 1 0.001089439 0.001616668 -0.000876942 12 6 0.002416644 -0.002600820 -0.000670648 13 6 -0.000369728 0.001004963 -0.000785740 14 1 -0.000135534 0.001138381 0.000557550 15 1 0.000688152 0.000233018 0.001075347 16 1 -0.000507034 -0.000897406 -0.000294579 ------------------------------------------------------------------- Cartesian Forces: Max 0.012876901 RMS 0.003753391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009078202 RMS 0.002463968 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.08D-02 DEPred=-2.21D-02 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 9.05D-01 DXNew= 8.4853D-01 2.7164D+00 Trust test= 9.42D-01 RLast= 9.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00578 0.00677 0.01422 0.01826 Eigenvalues --- 0.02653 0.02955 0.03069 0.03334 0.04347 Eigenvalues --- 0.04697 0.05552 0.05715 0.08757 0.08863 Eigenvalues --- 0.12500 0.12575 0.14425 0.15987 0.16000 Eigenvalues --- 0.16000 0.16006 0.16246 0.21863 0.21960 Eigenvalues --- 0.22515 0.24435 0.28192 0.29615 0.31299 Eigenvalues --- 0.31349 0.31352 0.31365 0.31788 0.33437 Eigenvalues --- 0.33820 0.33875 0.33875 0.33900 0.35314 Eigenvalues --- 0.56255 0.61048 RFO step: Lambda=-4.05985860D-03 EMin= 2.36874090D-03 Quartic linear search produced a step of 0.11270. Iteration 1 RMS(Cart)= 0.06657775 RMS(Int)= 0.00364179 Iteration 2 RMS(Cart)= 0.00387415 RMS(Int)= 0.00197288 Iteration 3 RMS(Cart)= 0.00001412 RMS(Int)= 0.00197284 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00197284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02149 0.00327 -0.00228 0.01532 0.01304 2.03453 R2 2.03248 -0.00078 -0.00100 0.00231 0.00131 2.03379 R3 2.47584 0.00908 -0.00746 0.02124 0.01378 2.48962 R4 2.84136 0.00615 -0.00597 0.01480 0.00883 2.85019 R5 2.03744 -0.00036 -0.00220 0.00643 0.00423 2.04167 R6 2.92750 0.00345 0.00357 0.00706 0.01063 2.93813 R7 2.04517 0.00209 -0.00203 0.01540 0.01336 2.05854 R8 2.04044 0.00316 -0.00343 0.01811 0.01468 2.05513 R9 2.04331 0.00243 -0.00245 0.01632 0.01386 2.05718 R10 2.04426 0.00189 -0.00250 0.01427 0.01176 2.05602 R11 2.85243 0.00069 -0.00231 0.00801 0.00569 2.85812 R12 2.48769 -0.00029 0.00030 0.00232 0.00262 2.49032 R13 2.03202 0.00114 -0.00092 0.00865 0.00773 2.03975 R14 2.02529 0.00127 -0.00146 0.00935 0.00790 2.03319 R15 2.02829 0.00106 -0.00111 0.00866 0.00755 2.03584 A1 2.03059 -0.00046 0.00279 -0.00296 -0.00115 2.02944 A2 2.10685 0.00341 -0.00455 0.02380 0.01827 2.12512 A3 2.14385 -0.00283 0.00167 -0.01601 -0.01533 2.12852 A4 2.17924 0.00020 0.00434 -0.01686 -0.02172 2.15752 A5 2.09052 -0.00214 0.01850 0.00443 0.01374 2.10426 A6 1.98979 0.00296 -0.00681 0.04754 0.03150 2.02129 A7 1.89388 0.00814 -0.00374 0.04538 0.04162 1.93550 A8 1.91718 -0.00115 0.00092 0.01033 0.01113 1.92831 A9 1.94795 -0.00282 -0.00070 -0.02473 -0.02509 1.92286 A10 1.91759 -0.00290 -0.00020 -0.01270 -0.01347 1.90412 A11 1.90887 -0.00316 0.00315 -0.02323 -0.01992 1.88896 A12 1.87839 0.00169 0.00068 0.00394 0.00446 1.88284 A13 1.91018 -0.00109 -0.00098 -0.00280 -0.00388 1.90630 A14 1.89704 -0.00174 -0.00094 -0.01181 -0.01269 1.88435 A15 1.92681 0.00436 -0.00086 0.02425 0.02339 1.95020 A16 1.87974 0.00093 0.00121 0.00161 0.00276 1.88250 A17 1.91942 -0.00120 0.00099 -0.00118 -0.00027 1.91916 A18 1.92985 -0.00136 0.00062 -0.01077 -0.01007 1.91978 A19 2.17685 0.00035 0.00172 -0.00124 0.00045 2.17730 A20 2.01654 -0.00019 0.00107 -0.00222 -0.00118 2.01536 A21 2.08969 -0.00017 -0.00281 0.00330 0.00046 2.09015 A22 2.12876 -0.00021 -0.00100 -0.00069 -0.00169 2.12707 A23 2.12568 0.00004 -0.00060 0.00186 0.00125 2.12694 A24 2.02874 0.00017 0.00160 -0.00117 0.00043 2.02918 D1 2.99679 0.00290 0.05330 0.04449 0.09881 3.09560 D2 0.10142 -0.00271 0.01286 -0.14211 -0.13026 -0.02884 D3 -0.21353 0.00507 0.05157 0.13153 0.18411 -0.02942 D4 -3.10890 -0.00054 0.01113 -0.05506 -0.04496 3.12933 D5 -1.73585 -0.00292 -0.02203 -0.11861 -0.14024 -1.87609 D6 0.36075 -0.00216 -0.02404 -0.10018 -0.12331 0.23744 D7 2.44270 -0.00260 -0.02302 -0.10420 -0.12652 2.31618 D8 1.17202 0.00179 0.02430 0.05370 0.07707 1.24909 D9 -3.01456 0.00255 0.02229 0.07214 0.09400 -2.92056 D10 -0.93261 0.00211 0.02330 0.06812 0.09079 -0.84182 D11 -1.03720 0.00114 -0.00004 0.02772 0.02771 -1.00949 D12 1.01142 0.00064 0.00032 0.02131 0.02169 1.03312 D13 3.13093 0.00055 -0.00007 0.01554 0.01548 -3.13678 D14 -3.13354 -0.00071 0.00130 -0.00507 -0.00368 -3.13722 D15 -1.08492 -0.00122 0.00166 -0.01148 -0.00969 -1.09462 D16 1.03458 -0.00130 0.00127 -0.01725 -0.01591 1.01867 D17 1.09148 0.00082 -0.00124 0.01146 0.01009 1.10157 D18 3.14010 0.00032 -0.00088 0.00505 0.00408 -3.13901 D19 -1.02358 0.00024 -0.00127 -0.00072 -0.00214 -1.02572 D20 1.97536 0.00021 -0.00140 0.00747 0.00611 1.98147 D21 -1.15059 0.00045 0.00019 0.01991 0.02014 -1.13044 D22 -0.13420 -0.00046 -0.00026 -0.00393 -0.00421 -0.13841 D23 3.02304 -0.00023 0.00132 0.00851 0.00982 3.03286 D24 -2.20790 -0.00001 -0.00273 0.00152 -0.00123 -2.20913 D25 0.94934 0.00023 -0.00115 0.01396 0.01280 0.96215 D26 -3.11755 -0.00004 -0.01273 0.01989 0.00715 -3.11040 D27 0.02543 -0.00003 -0.01276 0.01999 0.00723 0.03265 D28 0.00778 -0.00028 -0.01437 0.00691 -0.00745 0.00032 D29 -3.13243 -0.00027 -0.01440 0.00702 -0.00738 -3.13981 Item Value Threshold Converged? Maximum Force 0.009078 0.000450 NO RMS Force 0.002464 0.000300 NO Maximum Displacement 0.260853 0.001800 NO RMS Displacement 0.066147 0.001200 NO Predicted change in Energy=-2.611100D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.111503 1.206150 -0.248308 2 1 0 -4.479345 1.118178 -1.256316 3 1 0 -3.686032 2.156935 0.022369 4 6 0 -4.163638 0.198916 0.599294 5 6 0 -3.609581 0.257493 2.000873 6 1 0 -4.606067 -0.742507 0.307311 7 6 0 -2.309766 -0.587420 2.119117 8 1 0 -3.392166 1.287191 2.282108 9 1 0 -4.336280 -0.135453 2.708132 10 1 0 -2.523762 -1.616060 1.834195 11 1 0 -1.585154 -0.189170 1.411955 12 6 0 -1.741123 -0.547371 3.520028 13 6 0 -1.674572 -1.581975 4.333549 14 1 0 -1.398581 0.420035 3.854496 15 1 0 -1.285769 -1.494746 5.332959 16 1 0 -2.005235 -2.562740 4.034586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076628 0.000000 3 H 1.076235 1.828496 0.000000 4 C 1.317448 2.094756 2.096375 0.000000 5 C 2.492126 3.479447 2.743757 1.508255 0.000000 6 H 2.085803 2.433750 3.055228 1.080405 2.204799 7 C 3.473881 4.360010 3.717787 2.522900 1.554792 8 H 2.631923 3.705532 2.439105 2.147411 1.089330 9 H 3.254375 4.160397 3.590429 2.142149 1.087527 10 H 3.850014 4.566358 4.343855 2.740130 2.171862 11 H 3.329539 4.147912 3.442215 2.731228 2.155142 12 C 4.784756 5.751989 4.830068 3.867326 2.539050 13 C 5.891153 6.812060 6.050759 4.828217 3.545318 14 H 4.981056 6.008237 4.788992 4.276771 2.889785 15 H 6.813967 7.774628 6.877383 5.792944 4.424165 16 H 6.081453 6.903913 6.418589 4.907818 3.829312 6 7 8 9 10 6 H 0.000000 7 C 2.929111 0.000000 8 H 3.081080 2.170788 0.000000 9 H 2.491032 2.158234 1.759762 0.000000 10 H 2.725888 1.088612 3.063269 2.498237 0.000000 11 H 3.263792 1.087999 2.490401 3.041653 1.759342 12 C 4.309006 1.512453 2.761160 2.750218 2.143981 13 C 5.050640 2.509247 3.923092 3.437892 2.639896 14 H 4.921584 2.203807 2.683047 3.201999 3.081125 15 H 6.070204 3.492935 4.635059 4.247707 3.713313 16 H 4.895932 2.768330 4.451598 3.617316 2.450876 11 12 13 14 15 11 H 0.000000 12 C 2.143970 0.000000 13 C 3.237840 1.317820 0.000000 14 H 2.524271 1.079388 2.076946 0.000000 15 H 4.143480 2.095611 1.075917 2.421769 0.000000 16 H 3.562091 2.096720 1.077319 3.049165 1.828665 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 -2.916323 0.249858 -0.170579 2 1 0 -3.836717 -0.191595 -0.512809 3 1 0 -2.892020 1.324791 -0.123561 4 6 0 -1.873057 -0.486057 0.154524 5 6 0 -0.546456 0.089229 0.583489 6 1 0 -1.925878 -1.564244 0.109821 7 6 0 0.522049 -0.089222 -0.531782 8 1 0 -0.647261 1.149063 0.814207 9 1 0 -0.190966 -0.415085 1.479038 10 1 0 0.621229 -1.147457 -0.767105 11 1 0 0.163442 0.418928 -1.424490 12 6 0 1.862819 0.475649 -0.118541 13 6 0 2.948535 -0.241890 0.088845 14 1 0 1.889359 1.543849 0.034176 15 1 0 3.872753 0.205888 0.409646 16 1 0 2.960658 -1.309542 -0.054648 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3236183 1.3781993 1.3617081 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1431001313 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003153 0.001313 0.000506 Ang= 0.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722433. 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(RHF) = -231.692224745 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0020 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 -0.000518552 -0.002737896 -0.003869764 2 1 -0.000261700 0.000871530 0.002410541 3 1 -0.000464481 -0.001361083 -0.000017633 4 6 -0.000722554 0.002957902 0.000513726 5 6 0.000410760 -0.000511176 0.004418421 6 1 0.002276426 0.002703683 -0.000391247 7 6 0.001563227 -0.001985295 -0.000755738 8 1 -0.001276226 -0.002920086 -0.001533947 9 1 0.001017460 0.001212429 -0.000773666 10 1 0.000966016 0.002527165 0.000627894 11 1 -0.000987243 -0.001229901 0.001134331 12 6 -0.001710446 0.000199074 0.000258496 13 6 0.000110815 0.000245767 -0.000160569 14 1 -0.000529864 -0.001718516 -0.000434328 15 1 -0.000225984 -0.000198540 -0.001942651 16 1 0.000352347 0.001944945 0.000516135 ------------------------------------------------------------------- Cartesian Forces: Max 0.004418421 RMS 0.001595748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004104816 RMS 0.001262637 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.94D-03 DEPred=-2.61D-03 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 3.84D-01 DXNew= 1.4270D+00 1.1506D+00 Trust test= 7.42D-01 RLast= 3.84D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00578 0.00670 0.01425 0.02258 Eigenvalues --- 0.02731 0.02929 0.03072 0.03218 0.04223 Eigenvalues --- 0.04506 0.05538 0.05695 0.09054 0.09134 Eigenvalues --- 0.12679 0.12791 0.14564 0.15973 0.15998 Eigenvalues --- 0.16000 0.16013 0.16102 0.21583 0.21910 Eigenvalues --- 0.22170 0.24928 0.28525 0.29876 0.31301 Eigenvalues --- 0.31349 0.31350 0.31710 0.32457 0.33459 Eigenvalues --- 0.33850 0.33874 0.33875 0.34183 0.36080 Eigenvalues --- 0.56072 0.60900 RFO step: Lambda=-3.77777082D-04 EMin= 2.36883360D-03 Quartic linear search produced a step of -0.11970. Iteration 1 RMS(Cart)= 0.01795128 RMS(Int)= 0.00022694 Iteration 2 RMS(Cart)= 0.00023566 RMS(Int)= 0.00016733 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00016733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03453 -0.00224 -0.00156 -0.00386 -0.00542 2.02911 R2 2.03379 -0.00139 -0.00016 -0.00391 -0.00407 2.02972 R3 2.48962 -0.00157 -0.00165 -0.00198 -0.00363 2.48599 R4 2.85019 0.00105 -0.00106 0.00340 0.00234 2.85253 R5 2.04167 -0.00318 -0.00051 -0.00891 -0.00942 2.03225 R6 2.93813 -0.00033 -0.00127 0.00284 0.00157 2.93970 R7 2.05854 -0.00341 -0.00160 -0.00762 -0.00922 2.04932 R8 2.05513 -0.00162 -0.00176 -0.00269 -0.00445 2.05068 R9 2.05718 -0.00274 -0.00166 -0.00575 -0.00741 2.04977 R10 2.05602 -0.00184 -0.00141 -0.00372 -0.00513 2.05089 R11 2.85812 -0.00237 -0.00068 -0.00699 -0.00767 2.85045 R12 2.49032 -0.00253 -0.00031 -0.00326 -0.00357 2.48675 R13 2.03975 -0.00184 -0.00093 -0.00362 -0.00455 2.03520 R14 2.03319 -0.00190 -0.00095 -0.00392 -0.00487 2.02832 R15 2.03584 -0.00202 -0.00090 -0.00420 -0.00511 2.03073 A1 2.02944 0.00003 0.00014 0.00067 0.00088 2.03031 A2 2.12512 0.00071 -0.00219 0.00638 0.00427 2.12939 A3 2.12852 -0.00072 0.00184 -0.00694 -0.00503 2.12348 A4 2.15752 0.00410 0.00260 0.01139 0.01477 2.17229 A5 2.10426 -0.00298 -0.00165 -0.00774 -0.00860 2.09566 A6 2.02129 -0.00113 -0.00377 -0.00350 -0.00649 2.01480 A7 1.93550 0.00064 -0.00498 0.01126 0.00628 1.94178 A8 1.92831 -0.00104 -0.00133 -0.00543 -0.00677 1.92154 A9 1.92286 0.00011 0.00300 -0.00478 -0.00182 1.92104 A10 1.90412 0.00061 0.00161 0.00209 0.00378 1.90790 A11 1.88896 -0.00020 0.00238 -0.00212 0.00024 1.88920 A12 1.88284 -0.00013 -0.00053 -0.00124 -0.00177 1.88107 A13 1.90630 0.00074 0.00046 0.00237 0.00285 1.90915 A14 1.88435 0.00081 0.00152 0.00185 0.00336 1.88771 A15 1.95020 -0.00175 -0.00280 -0.00180 -0.00460 1.94561 A16 1.88250 -0.00051 -0.00033 -0.00172 -0.00205 1.88045 A17 1.91916 0.00036 0.00003 0.00027 0.00031 1.91946 A18 1.91978 0.00040 0.00121 -0.00093 0.00027 1.92004 A19 2.17730 0.00001 -0.00005 0.00086 0.00078 2.17807 A20 2.01536 0.00017 0.00014 0.00105 0.00116 2.01652 A21 2.09015 -0.00017 -0.00006 -0.00156 -0.00164 2.08851 A22 2.12707 0.00002 0.00020 -0.00060 -0.00040 2.12667 A23 2.12694 -0.00016 -0.00015 -0.00074 -0.00090 2.12604 A24 2.02918 0.00014 -0.00005 0.00134 0.00128 2.03046 D1 3.09560 0.00096 -0.01183 0.03056 0.01880 3.11440 D2 -0.02884 0.00117 0.01559 0.01905 0.03457 0.00573 D3 -0.02942 -0.00009 -0.02204 0.02176 -0.00021 -0.02963 D4 3.12933 0.00011 0.00538 0.01025 0.01556 -3.13829 D5 -1.87609 -0.00022 0.01679 -0.04230 -0.02542 -1.90152 D6 0.23744 0.00029 0.01476 -0.03581 -0.02104 0.21640 D7 2.31618 -0.00045 0.01515 -0.04378 -0.02858 2.28760 D8 1.24909 -0.00043 -0.00923 -0.03134 -0.04057 1.20852 D9 -2.92056 0.00007 -0.01125 -0.02484 -0.03619 -2.95675 D10 -0.84182 -0.00066 -0.01087 -0.03281 -0.04373 -0.88555 D11 -1.00949 -0.00043 -0.00332 0.00140 -0.00192 -1.01140 D12 1.03312 -0.00019 -0.00260 0.00167 -0.00093 1.03219 D13 -3.13678 -0.00024 -0.00185 0.00062 -0.00123 -3.13801 D14 -3.13722 0.00004 0.00044 -0.00047 -0.00005 -3.13727 D15 -1.09462 0.00028 0.00116 -0.00020 0.00094 -1.09368 D16 1.01867 0.00023 0.00190 -0.00125 0.00064 1.01931 D17 1.10157 -0.00003 -0.00121 0.00105 -0.00015 1.10142 D18 -3.13901 0.00020 -0.00049 0.00132 0.00084 -3.13817 D19 -1.02572 0.00016 0.00026 0.00027 0.00054 -1.02518 D20 1.98147 0.00013 -0.00073 0.01958 0.01885 2.00031 D21 -1.13044 -0.00017 -0.00241 0.00575 0.00333 -1.12712 D22 -0.13841 0.00011 0.00050 0.01759 0.01810 -0.12031 D23 3.03286 -0.00018 -0.00118 0.00376 0.00258 3.03544 D24 -2.20913 0.00028 0.00015 0.02011 0.02027 -2.18886 D25 0.96215 -0.00002 -0.00153 0.00628 0.00475 0.96689 D26 -3.11040 -0.00058 -0.00086 -0.01880 -0.01965 -3.13006 D27 0.03265 -0.00038 -0.00086 -0.01311 -0.01397 0.01868 D28 0.00032 -0.00027 0.00089 -0.00438 -0.00349 -0.00317 D29 -3.13981 -0.00006 0.00088 0.00132 0.00219 -3.13762 Item Value Threshold Converged? Maximum Force 0.004105 0.000450 NO RMS Force 0.001263 0.000300 NO Maximum Displacement 0.072406 0.001800 NO RMS Displacement 0.017892 0.001200 NO Predicted change in Energy=-2.284392D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.125464 1.211821 -0.255028 2 1 0 -4.511017 1.123466 -1.253276 3 1 0 -3.715668 2.167364 0.014529 4 6 0 -4.154098 0.208064 0.594833 5 6 0 -3.598545 0.260247 1.997406 6 1 0 -4.567752 -0.738802 0.296731 7 6 0 -2.306100 -0.596170 2.124298 8 1 0 -3.377851 1.285654 2.272858 9 1 0 -4.329928 -0.122034 2.702061 10 1 0 -2.524536 -1.621222 1.844819 11 1 0 -1.574476 -0.210517 1.421557 12 6 0 -1.749417 -0.551513 3.525498 13 6 0 -1.678332 -1.583802 4.338516 14 1 0 -1.405318 0.413384 3.857854 15 1 0 -1.281808 -1.496005 5.332057 16 1 0 -2.008264 -2.562479 4.041634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073758 0.000000 3 H 1.074084 1.824728 0.000000 4 C 1.315527 2.093050 2.089935 0.000000 5 C 2.501319 3.484922 2.753655 1.509494 0.000000 6 H 2.074846 2.423588 3.041625 1.075420 2.197670 7 C 3.498587 4.384839 3.751683 2.530050 1.555624 8 H 2.637155 3.707289 2.447771 2.139983 1.084454 9 H 3.250439 4.150754 3.583502 2.140162 1.085173 10 H 3.872785 4.591036 4.372887 2.750313 2.171797 11 H 3.367717 4.190168 3.495532 2.741009 2.156403 12 C 4.800763 5.767900 4.856474 3.866296 2.532448 13 C 5.908012 6.827997 6.076088 4.832738 3.545212 14 H 4.995247 6.022726 4.815112 4.271446 2.880098 15 H 6.828925 7.788198 6.900728 5.796136 4.423979 16 H 6.098293 6.919973 6.442376 4.915378 3.830880 6 7 8 9 10 6 H 0.000000 7 C 2.911257 0.000000 8 H 3.069098 2.170709 0.000000 9 H 2.494509 2.157428 1.752784 0.000000 10 H 2.711083 1.084691 3.059622 2.498373 0.000000 11 H 3.240990 1.085286 2.493070 3.039742 1.752670 12 C 4.289875 1.508393 2.756099 2.742542 2.137702 13 C 5.039722 2.504450 3.922892 3.441759 2.633626 14 H 4.900011 2.199050 2.676556 3.189964 3.073203 15 H 6.060139 3.485483 4.635701 4.253905 3.704170 16 H 4.888872 2.762472 4.451119 3.624962 2.445096 11 12 13 14 15 11 H 0.000000 12 C 2.138563 0.000000 13 C 3.225732 1.315930 0.000000 14 H 2.520596 1.076982 2.072275 0.000000 15 H 4.126760 2.091502 1.073342 2.415429 0.000000 16 H 3.547492 2.092219 1.074617 3.041887 1.824910 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 -2.930901 0.236019 -0.171809 2 1 0 -3.851571 -0.225343 -0.475895 3 1 0 -2.918683 1.309916 -0.156005 4 6 0 -1.874708 -0.471708 0.166114 5 6 0 -0.544764 0.117716 0.569102 6 1 0 -1.914407 -1.546030 0.138078 7 6 0 0.531559 -0.115346 -0.529614 8 1 0 -0.648278 1.181988 0.749796 9 1 0 -0.196899 -0.342139 1.488408 10 1 0 0.632910 -1.179366 -0.714394 11 1 0 0.183897 0.348056 -1.447348 12 6 0 1.864094 0.467485 -0.129726 13 6 0 2.951846 -0.235633 0.102850 14 1 0 1.889155 1.538922 -0.023500 15 1 0 3.874420 0.228384 0.395440 16 1 0 2.966705 -1.305583 0.003911 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5724874 1.3722861 1.3563565 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2348928189 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 0.020434 0.000209 -0.000388 Ang= 2.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722374. 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(RHF) = -231.692464567 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0018 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 -0.000670118 0.000033457 -0.001044011 2 1 0.000027428 -0.000034946 0.000307332 3 1 0.000031680 0.000532217 -0.000025508 4 6 0.001532087 0.000151318 0.001421750 5 6 0.000501189 -0.000946600 0.000666485 6 1 -0.000482737 -0.000574061 -0.000796205 7 6 -0.000992125 0.000375765 -0.000540517 8 1 0.000104213 0.000154260 -0.000094859 9 1 -0.000142726 0.000265715 0.000085855 10 1 -0.000032338 0.000018105 -0.000071531 11 1 0.000156282 -0.000092288 -0.000070397 12 6 0.000107867 0.000367357 -0.000127041 13 6 0.000244758 -0.000218938 0.000107382 14 1 -0.000168462 0.000023190 0.000028811 15 1 -0.000110013 -0.000038011 0.000076853 16 1 -0.000106984 -0.000016538 0.000075602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532087 RMS 0.000479883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001021537 RMS 0.000301634 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -2.40D-04 DEPred=-2.28D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.9351D+00 3.1927D-01 Trust test= 1.05D+00 RLast= 1.06D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00553 0.00578 0.01446 0.02302 Eigenvalues --- 0.02738 0.02937 0.03079 0.03286 0.04242 Eigenvalues --- 0.04461 0.05536 0.05681 0.09013 0.09130 Eigenvalues --- 0.12645 0.12831 0.14798 0.15988 0.16000 Eigenvalues --- 0.16002 0.16015 0.16297 0.21629 0.21909 Eigenvalues --- 0.22441 0.23311 0.28637 0.30625 0.31333 Eigenvalues --- 0.31346 0.31353 0.31573 0.32992 0.33421 Eigenvalues --- 0.33868 0.33874 0.33876 0.34072 0.37492 Eigenvalues --- 0.56393 0.61584 RFO step: Lambda=-7.09884209D-05 EMin= 2.35851466D-03 Quartic linear search produced a step of 0.06115. Iteration 1 RMS(Cart)= 0.01917769 RMS(Int)= 0.00016852 Iteration 2 RMS(Cart)= 0.00025353 RMS(Int)= 0.00000616 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02911 -0.00029 -0.00033 -0.00112 -0.00145 2.02766 R2 2.02972 0.00048 -0.00025 0.00141 0.00116 2.03089 R3 2.48599 0.00088 -0.00022 0.00152 0.00129 2.48728 R4 2.85253 -0.00004 0.00014 -0.00043 -0.00029 2.85224 R5 2.03225 0.00091 -0.00058 0.00255 0.00198 2.03423 R6 2.93970 -0.00102 0.00010 -0.00355 -0.00346 2.93625 R7 2.04932 0.00014 -0.00056 0.00013 -0.00043 2.04889 R8 2.05068 0.00006 -0.00027 0.00031 0.00004 2.05072 R9 2.04977 0.00001 -0.00045 -0.00014 -0.00060 2.04917 R10 2.05089 0.00012 -0.00031 0.00047 0.00016 2.05105 R11 2.85045 0.00014 -0.00047 0.00003 -0.00043 2.85002 R12 2.48675 0.00038 -0.00022 0.00050 0.00028 2.48703 R13 2.03520 -0.00002 -0.00028 -0.00016 -0.00044 2.03476 R14 2.02832 0.00003 -0.00030 -0.00003 -0.00033 2.02800 R15 2.03073 0.00003 -0.00031 -0.00005 -0.00037 2.03037 A1 2.03031 -0.00008 0.00005 -0.00047 -0.00043 2.02989 A2 2.12939 -0.00025 0.00026 -0.00116 -0.00091 2.12848 A3 2.12348 0.00033 -0.00031 0.00161 0.00129 2.12478 A4 2.17229 0.00081 0.00090 0.00359 0.00448 2.17677 A5 2.09566 -0.00101 -0.00053 -0.00611 -0.00665 2.08901 A6 2.01480 0.00021 -0.00040 0.00280 0.00239 2.01719 A7 1.94178 -0.00036 0.00038 -0.00043 -0.00005 1.94174 A8 1.92154 0.00001 -0.00041 -0.00157 -0.00198 1.91956 A9 1.92104 0.00012 -0.00011 -0.00033 -0.00044 1.92060 A10 1.90790 0.00019 0.00023 0.00119 0.00142 1.90932 A11 1.88920 0.00015 0.00001 0.00145 0.00146 1.89066 A12 1.88107 -0.00009 -0.00011 -0.00024 -0.00035 1.88072 A13 1.90915 0.00008 0.00017 0.00000 0.00017 1.90932 A14 1.88771 0.00026 0.00021 0.00218 0.00239 1.89010 A15 1.94561 -0.00053 -0.00028 -0.00281 -0.00309 1.94252 A16 1.88045 -0.00012 -0.00013 -0.00052 -0.00065 1.87980 A17 1.91946 0.00022 0.00002 0.00102 0.00104 1.92051 A18 1.92004 0.00009 0.00002 0.00020 0.00022 1.92027 A19 2.17807 0.00005 0.00005 0.00012 0.00016 2.17823 A20 2.01652 -0.00005 0.00007 -0.00027 -0.00020 2.01632 A21 2.08851 0.00000 -0.00010 0.00007 -0.00003 2.08848 A22 2.12667 0.00006 -0.00002 0.00037 0.00034 2.12700 A23 2.12604 0.00002 -0.00005 0.00016 0.00009 2.12613 A24 2.03046 -0.00008 0.00008 -0.00048 -0.00041 2.03005 D1 3.11440 0.00017 0.00115 0.00825 0.00938 3.12378 D2 0.00573 -0.00006 0.00211 -0.00251 -0.00038 0.00535 D3 -0.02963 0.00001 -0.00001 0.00144 0.00141 -0.02822 D4 -3.13829 -0.00022 0.00095 -0.00932 -0.00835 3.13654 D5 -1.90152 -0.00028 -0.00155 -0.03842 -0.03998 -1.94150 D6 0.21640 -0.00028 -0.00129 -0.03827 -0.03957 0.17683 D7 2.28760 -0.00031 -0.00175 -0.03973 -0.04149 2.24611 D8 1.20852 -0.00008 -0.00248 -0.02826 -0.03073 1.17779 D9 -2.95675 -0.00008 -0.00221 -0.02811 -0.03032 -2.98706 D10 -0.88555 -0.00011 -0.00267 -0.02958 -0.03224 -0.91779 D11 -1.01140 -0.00007 -0.00012 -0.00124 -0.00136 -1.01276 D12 1.03219 -0.00001 -0.00006 -0.00063 -0.00069 1.03150 D13 -3.13801 -0.00005 -0.00008 -0.00068 -0.00076 -3.13877 D14 -3.13727 0.00003 0.00000 0.00021 0.00021 -3.13706 D15 -1.09368 0.00009 0.00006 0.00082 0.00088 -1.09280 D16 1.01931 0.00005 0.00004 0.00077 0.00081 1.02011 D17 1.10142 -0.00004 -0.00001 -0.00097 -0.00098 1.10044 D18 -3.13817 0.00001 0.00005 -0.00036 -0.00031 -3.13848 D19 -1.02518 -0.00002 0.00003 -0.00041 -0.00038 -1.02556 D20 2.00031 -0.00009 0.00115 0.00327 0.00442 2.00474 D21 -1.12712 0.00001 0.00020 0.00948 0.00969 -1.11743 D22 -0.12031 0.00001 0.00111 0.00444 0.00555 -0.11476 D23 3.03544 0.00012 0.00016 0.01065 0.01081 3.04626 D24 -2.18886 -0.00004 0.00124 0.00433 0.00557 -2.18329 D25 0.96689 0.00007 0.00029 0.01054 0.01083 0.97772 D26 -3.13006 0.00016 -0.00120 0.00617 0.00496 -3.12509 D27 0.01868 -0.00005 -0.00085 -0.00048 -0.00133 0.01735 D28 -0.00317 0.00005 -0.00021 -0.00029 -0.00050 -0.00367 D29 -3.13762 -0.00016 0.00013 -0.00693 -0.00680 3.13877 Item Value Threshold Converged? Maximum Force 0.001022 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.081778 0.001800 NO RMS Displacement 0.019168 0.001200 NO Predicted change in Energy=-3.670115D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.141631 1.219270 -0.253714 2 1 0 -4.533927 1.127590 -1.248202 3 1 0 -3.758943 2.185481 0.020081 4 6 0 -4.138700 0.208901 0.589827 5 6 0 -3.584069 0.261749 1.992574 6 1 0 -4.534637 -0.743668 0.282217 7 6 0 -2.300875 -0.604536 2.123885 8 1 0 -3.355696 1.286744 2.262334 9 1 0 -4.320336 -0.109916 2.697854 10 1 0 -2.528201 -1.628745 1.849680 11 1 0 -1.563757 -0.230376 1.420543 12 6 0 -1.748017 -0.555591 3.526209 13 6 0 -1.683286 -1.584349 4.344460 14 1 0 -1.405747 0.410378 3.856575 15 1 0 -1.293423 -1.492748 5.340105 16 1 0 -2.017325 -2.562727 4.051919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072991 0.000000 3 H 1.074698 1.824356 0.000000 4 C 1.316212 2.092497 2.091815 0.000000 5 C 2.504702 3.486337 2.760807 1.509340 0.000000 6 H 2.072391 2.417394 3.041436 1.076466 2.199946 7 C 3.516764 4.399746 3.786311 2.528363 1.553795 8 H 2.636805 3.706403 2.449088 2.138252 1.084224 9 H 3.241979 4.141063 3.571341 2.139723 1.085193 10 H 3.890838 4.606213 4.405732 2.749161 2.170079 11 H 3.398536 4.217604 3.551971 2.741055 2.156633 12 C 4.813246 5.778356 4.883669 3.862920 2.528076 13 C 5.920046 6.838029 6.100838 4.831364 3.542940 14 H 5.003383 6.029814 4.838099 4.263950 2.870832 15 H 6.837993 7.795694 6.921763 5.792785 4.419421 16 H 6.111845 6.931307 6.467953 4.916120 3.830568 6 7 8 9 10 6 H 0.000000 7 C 2.898412 0.000000 8 H 3.071374 2.169968 0.000000 9 H 2.506565 2.156922 1.752389 0.000000 10 H 2.695568 1.084375 3.058613 2.497597 0.000000 11 H 3.222635 1.085370 2.494255 3.040520 1.752069 12 C 4.280666 1.508164 2.752492 2.738909 2.138012 13 C 5.033762 2.504477 3.921146 3.440828 2.634347 14 H 4.888538 2.198526 2.666819 3.179335 3.073362 15 H 6.053827 3.485391 4.631547 4.249226 3.704894 16 H 4.884310 2.762648 4.451099 3.626794 2.446052 11 12 13 14 15 11 H 0.000000 12 C 2.138584 0.000000 13 C 3.224410 1.316081 0.000000 14 H 2.523843 1.076748 2.072195 0.000000 15 H 4.126698 2.091684 1.073169 2.415650 0.000000 16 H 3.545381 2.092246 1.074424 3.041634 1.824367 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 -2.941846 0.226469 -0.164214 2 1 0 -3.860913 -0.251899 -0.443120 3 1 0 -2.945247 1.301162 -0.164134 4 6 0 -1.871626 -0.462599 0.170791 5 6 0 -0.543014 0.143961 0.551559 6 1 0 -1.906361 -1.538481 0.163698 7 6 0 0.536597 -0.140993 -0.528960 8 1 0 -0.648403 1.215195 0.681531 9 1 0 -0.200800 -0.271671 1.493781 10 1 0 0.638736 -1.212289 -0.662235 11 1 0 0.195257 0.277682 -1.470356 12 6 0 1.865638 0.461321 -0.147614 13 6 0 2.953809 -0.228654 0.120504 14 1 0 1.886463 1.535888 -0.082364 15 1 0 3.872626 0.249070 0.402015 16 1 0 2.971283 -1.301691 0.068795 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7238347 1.3690231 1.3527088 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1999479587 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 0.019321 0.000061 -0.000376 Ang= 2.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722318. 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(RHF) = -231.692511177 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0018 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 -0.000459887 0.000308174 0.000653528 2 1 0.000040849 -0.000165802 -0.000284901 3 1 0.000178370 0.000004771 -0.000143202 4 6 0.000203180 0.000206934 0.000047156 5 6 0.000072674 -0.000486250 -0.000410559 6 1 0.000108766 -0.000322971 -0.000112569 7 6 -0.000423968 0.000391285 -0.000181681 8 1 0.000197753 0.000301350 0.000080953 9 1 -0.000131132 0.000078064 0.000059088 10 1 -0.000032491 -0.000243222 0.000002791 11 1 0.000051467 0.000055881 -0.000054121 12 6 0.000063921 -0.000154645 0.000236062 13 6 -0.000167734 0.000092403 0.000076830 14 1 0.000144141 0.000123947 -0.000025025 15 1 0.000087245 -0.000001257 0.000138697 16 1 0.000066849 -0.000188662 -0.000083046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653528 RMS 0.000221574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386519 RMS 0.000125272 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -4.66D-05 DEPred=-3.67D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 9.25D-02 DXNew= 1.9351D+00 2.7750D-01 Trust test= 1.27D+00 RLast= 9.25D-02 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00238 0.00286 0.00578 0.01467 0.02370 Eigenvalues --- 0.02853 0.02955 0.03253 0.03464 0.04256 Eigenvalues --- 0.04482 0.05538 0.05680 0.08979 0.09185 Eigenvalues --- 0.12703 0.12830 0.15036 0.15997 0.16001 Eigenvalues --- 0.16006 0.16025 0.16204 0.21785 0.21955 Eigenvalues --- 0.22509 0.24042 0.28915 0.30469 0.31296 Eigenvalues --- 0.31348 0.31357 0.32027 0.32904 0.33493 Eigenvalues --- 0.33874 0.33875 0.33920 0.34825 0.40049 Eigenvalues --- 0.56883 0.61746 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.74498778D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39366 -0.39366 Iteration 1 RMS(Cart)= 0.02043866 RMS(Int)= 0.00020248 Iteration 2 RMS(Cart)= 0.00029676 RMS(Int)= 0.00000560 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02766 0.00026 -0.00057 0.00049 -0.00008 2.02758 R2 2.03089 0.00003 0.00046 -0.00038 0.00008 2.03096 R3 2.48728 -0.00003 0.00051 -0.00031 0.00020 2.48748 R4 2.85224 -0.00018 -0.00011 -0.00026 -0.00037 2.85187 R5 2.03423 0.00028 0.00078 0.00006 0.00084 2.03506 R6 2.93625 -0.00021 -0.00136 -0.00070 -0.00206 2.93418 R7 2.04889 0.00035 -0.00017 0.00045 0.00028 2.04917 R8 2.05072 0.00010 0.00002 0.00000 0.00001 2.05073 R9 2.04917 0.00024 -0.00024 0.00020 -0.00004 2.04914 R10 2.05105 0.00009 0.00006 -0.00018 -0.00011 2.05094 R11 2.85002 0.00039 -0.00017 0.00096 0.00079 2.85081 R12 2.48703 0.00016 0.00011 -0.00008 0.00003 2.48706 R13 2.03476 0.00015 -0.00017 0.00008 -0.00010 2.03466 R14 2.02800 0.00016 -0.00013 0.00009 -0.00004 2.02796 R15 2.03037 0.00017 -0.00014 0.00011 -0.00004 2.03033 A1 2.02989 0.00001 -0.00017 0.00013 -0.00006 2.02983 A2 2.12848 -0.00020 -0.00036 -0.00093 -0.00131 2.12717 A3 2.12478 0.00019 0.00051 0.00092 0.00141 2.12619 A4 2.17677 0.00007 0.00176 0.00229 0.00404 2.18082 A5 2.08901 0.00002 -0.00262 -0.00115 -0.00378 2.08523 A6 2.01719 -0.00008 0.00094 -0.00111 -0.00018 2.01701 A7 1.94174 0.00004 -0.00002 0.00138 0.00136 1.94310 A8 1.91956 0.00002 -0.00078 -0.00036 -0.00114 1.91842 A9 1.92060 -0.00004 -0.00017 -0.00067 -0.00084 1.91975 A10 1.90932 -0.00003 0.00056 0.00018 0.00074 1.91006 A11 1.89066 0.00001 0.00058 -0.00018 0.00040 1.89106 A12 1.88072 0.00000 -0.00014 -0.00041 -0.00055 1.88017 A13 1.90932 -0.00003 0.00007 0.00031 0.00038 1.90970 A14 1.89010 -0.00007 0.00094 0.00008 0.00102 1.89112 A15 1.94252 0.00021 -0.00121 0.00090 -0.00032 1.94220 A16 1.87980 0.00004 -0.00025 -0.00007 -0.00033 1.87947 A17 1.92051 -0.00011 0.00041 -0.00105 -0.00064 1.91986 A18 1.92027 -0.00005 0.00009 -0.00018 -0.00009 1.92018 A19 2.17823 0.00008 0.00006 0.00059 0.00065 2.17888 A20 2.01632 -0.00007 -0.00008 -0.00040 -0.00048 2.01583 A21 2.08848 0.00000 -0.00001 -0.00010 -0.00011 2.08837 A22 2.12700 0.00000 0.00013 -0.00001 0.00012 2.12712 A23 2.12613 0.00001 0.00004 -0.00006 -0.00002 2.12611 A24 2.03005 -0.00001 -0.00016 0.00006 -0.00011 2.02994 D1 3.12378 -0.00016 0.00369 -0.00285 0.00083 3.12461 D2 0.00535 -0.00015 -0.00015 -0.00408 -0.00423 0.00113 D3 -0.02822 0.00017 0.00056 0.01166 0.01220 -0.01601 D4 3.13654 0.00018 -0.00329 0.01043 0.00715 -3.13950 D5 -1.94150 -0.00011 -0.01574 -0.02909 -0.04483 -1.98633 D6 0.17683 -0.00011 -0.01558 -0.02819 -0.04377 0.13307 D7 2.24611 -0.00012 -0.01633 -0.02931 -0.04565 2.20046 D8 1.17779 -0.00012 -0.01210 -0.02790 -0.04000 1.13779 D9 -2.98706 -0.00012 -0.01193 -0.02700 -0.03893 -3.02600 D10 -0.91779 -0.00013 -0.01269 -0.02813 -0.04081 -0.95860 D11 -1.01276 0.00001 -0.00053 -0.00070 -0.00124 -1.01400 D12 1.03150 0.00000 -0.00027 -0.00057 -0.00084 1.03066 D13 -3.13877 0.00003 -0.00030 -0.00018 -0.00048 -3.13925 D14 -3.13706 -0.00002 0.00008 -0.00128 -0.00120 -3.13826 D15 -1.09280 -0.00003 0.00035 -0.00115 -0.00080 -1.09360 D16 1.02011 0.00000 0.00032 -0.00076 -0.00044 1.01967 D17 1.10044 -0.00001 -0.00039 -0.00079 -0.00118 1.09927 D18 -3.13848 -0.00001 -0.00012 -0.00066 -0.00078 -3.13926 D19 -1.02556 0.00001 -0.00015 -0.00027 -0.00042 -1.02599 D20 2.00474 0.00002 0.00174 -0.00119 0.00055 2.00529 D21 -1.11743 -0.00002 0.00381 -0.00689 -0.00308 -1.12051 D22 -0.11476 -0.00001 0.00218 -0.00147 0.00072 -0.11405 D23 3.04626 -0.00005 0.00426 -0.00717 -0.00292 3.04334 D24 -2.18329 0.00003 0.00219 -0.00062 0.00157 -2.18173 D25 0.97772 -0.00001 0.00426 -0.00633 -0.00206 0.97566 D26 -3.12509 -0.00005 0.00195 -0.00595 -0.00399 -3.12909 D27 0.01735 0.00009 -0.00052 0.00107 0.00055 0.01790 D28 -0.00367 -0.00001 -0.00020 -0.00003 -0.00022 -0.00390 D29 3.13877 0.00013 -0.00268 0.00699 0.00432 -3.14010 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.085584 0.001800 NO RMS Displacement 0.020426 0.001200 NO Predicted change in Energy=-1.859097D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.163595 1.228124 -0.250995 2 1 0 -4.554864 1.130837 -1.245311 3 1 0 -3.804232 2.202357 0.026125 4 6 0 -4.124608 0.210749 0.583346 5 6 0 -3.571533 0.264034 1.986479 6 1 0 -4.493294 -0.749795 0.265289 7 6 0 -2.296731 -0.611555 2.124724 8 1 0 -3.336105 1.288675 2.252088 9 1 0 -4.312808 -0.098069 2.691500 10 1 0 -2.531714 -1.635417 1.855807 11 1 0 -1.554489 -0.247960 1.421321 12 6 0 -1.746723 -0.560040 3.528525 13 6 0 -1.691500 -1.584801 4.352497 14 1 0 -1.394764 0.404269 3.853345 15 1 0 -1.299906 -1.491628 5.347295 16 1 0 -2.031706 -2.562326 4.064313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072949 0.000000 3 H 1.074740 1.824322 0.000000 4 C 1.316320 2.091810 2.092758 0.000000 5 C 2.507249 3.487514 2.766629 1.509144 0.000000 6 H 2.070608 2.412982 3.040922 1.076910 2.199997 7 C 3.537462 4.415000 3.820311 2.528471 1.552703 8 H 2.637012 3.707032 2.451300 2.137373 1.084373 9 H 3.230995 4.131257 3.557363 2.138949 1.085201 10 H 3.911715 4.621929 4.437966 2.750418 2.169381 11 H 3.432622 4.244320 3.607210 2.741921 2.156387 12 C 4.829449 5.790875 4.912331 3.862970 2.527239 13 C 5.934302 6.849014 6.125659 4.832237 3.542704 14 H 5.019041 6.042386 4.866854 4.264082 2.871093 15 H 6.851177 7.806058 6.944929 5.794156 4.420150 16 H 6.126528 6.942469 6.492381 4.918060 3.831027 6 7 8 9 10 6 H 0.000000 7 C 2.881231 0.000000 8 H 3.072754 2.169653 0.000000 9 H 2.518695 2.156262 1.752167 0.000000 10 H 2.676167 1.084356 3.058496 2.496821 0.000000 11 H 3.197627 1.085311 2.495110 3.040418 1.751794 12 C 4.269470 1.508583 2.751940 2.738397 2.137904 13 C 5.025192 2.505292 3.920880 3.441008 2.634764 14 H 4.879232 2.198540 2.667396 3.180755 3.072969 15 H 6.047713 3.486138 4.632116 4.251216 3.705202 16 H 4.876194 2.763649 4.451497 3.627755 2.446767 11 12 13 14 15 11 H 0.000000 12 C 2.138845 0.000000 13 C 3.224547 1.316097 0.000000 14 H 2.523025 1.076697 2.072101 0.000000 15 H 4.126112 2.091752 1.073150 2.415639 0.000000 16 H 3.545340 2.092231 1.074405 3.041528 1.824273 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 -2.954433 0.218607 -0.151446 2 1 0 -3.869938 -0.274554 -0.415763 3 1 0 -2.971138 1.293126 -0.165386 4 6 0 -1.870220 -0.454558 0.171088 5 6 0 -0.543018 0.165923 0.533098 6 1 0 -1.895268 -1.531177 0.170800 7 6 0 0.542231 -0.162835 -0.527580 8 1 0 -0.649347 1.241634 0.619155 9 1 0 -0.207021 -0.210783 1.493753 10 1 0 0.645901 -1.238613 -0.615798 11 1 0 0.207331 0.215987 -1.487911 12 6 0 1.869202 0.455219 -0.162918 13 6 0 2.956319 -0.222100 0.139617 14 1 0 1.889828 1.531565 -0.144738 15 1 0 3.874060 0.267591 0.403445 16 1 0 2.975106 -1.296309 0.131290 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8823529 1.3644859 1.3475822 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1161562413 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 0.016540 0.000128 -0.000329 Ang= 1.90 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722264. 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(RHF) = -231.692529462 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0018 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 0.000686205 0.000145412 0.000660036 2 1 -0.000179270 -0.000060508 -0.000240815 3 1 -0.000181853 0.000036484 0.000051982 4 6 -0.000475004 -0.000142835 -0.000426407 5 6 -0.000077255 0.000102030 -0.000703384 6 1 0.000090381 -0.000203494 0.000254316 7 6 -0.000212817 0.000158059 0.000160288 8 1 0.000170932 0.000226186 0.000151047 9 1 -0.000177049 -0.000051344 0.000076037 10 1 -0.000095370 -0.000273967 -0.000012457 11 1 0.000135990 0.000116860 -0.000037170 12 6 0.000359700 -0.000138046 0.000009919 13 6 0.000064789 0.000009955 -0.000151638 14 1 0.000017633 0.000190315 0.000052603 15 1 -0.000044102 0.000059508 0.000191934 16 1 -0.000082910 -0.000174615 -0.000036290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703384 RMS 0.000239996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622971 RMS 0.000155453 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.83D-05 DEPred=-1.86D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.9351D+00 3.1641D-01 Trust test= 9.84D-01 RLast= 1.05D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00240 0.00578 0.01489 0.02377 Eigenvalues --- 0.02914 0.02997 0.03270 0.03816 0.04263 Eigenvalues --- 0.04471 0.05539 0.05675 0.08969 0.09233 Eigenvalues --- 0.12701 0.12851 0.15308 0.15995 0.15999 Eigenvalues --- 0.16005 0.16063 0.16142 0.21843 0.22025 Eigenvalues --- 0.22600 0.25878 0.28750 0.30492 0.31325 Eigenvalues --- 0.31347 0.31365 0.32287 0.32931 0.33575 Eigenvalues --- 0.33874 0.33875 0.33953 0.35180 0.39996 Eigenvalues --- 0.57900 0.61427 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.11530551D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89818 0.25779 -0.15596 Iteration 1 RMS(Cart)= 0.00700282 RMS(Int)= 0.00002440 Iteration 2 RMS(Cart)= 0.00003373 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02758 0.00029 -0.00022 0.00078 0.00056 2.02814 R2 2.03096 -0.00001 0.00017 -0.00028 -0.00011 2.03086 R3 2.48748 -0.00021 0.00018 -0.00035 -0.00017 2.48731 R4 2.85187 -0.00025 -0.00001 -0.00041 -0.00042 2.85145 R5 2.03506 0.00008 0.00022 -0.00008 0.00015 2.03521 R6 2.93418 0.00016 -0.00033 0.00031 -0.00002 2.93417 R7 2.04917 0.00029 -0.00010 0.00064 0.00055 2.04972 R8 2.05073 0.00019 0.00000 0.00039 0.00039 2.05113 R9 2.04914 0.00028 -0.00009 0.00062 0.00053 2.04967 R10 2.05094 0.00016 0.00004 0.00022 0.00025 2.05119 R11 2.85081 0.00017 -0.00015 0.00063 0.00048 2.85129 R12 2.48706 0.00008 0.00004 -0.00003 0.00001 2.48707 R13 2.03466 0.00019 -0.00006 0.00037 0.00031 2.03497 R14 2.02796 0.00017 -0.00005 0.00032 0.00027 2.02823 R15 2.03033 0.00019 -0.00005 0.00037 0.00032 2.03065 A1 2.02983 0.00003 -0.00006 0.00012 0.00006 2.02989 A2 2.12717 -0.00008 -0.00001 -0.00041 -0.00042 2.12675 A3 2.12619 0.00005 0.00006 0.00029 0.00035 2.12654 A4 2.18082 -0.00058 0.00029 -0.00109 -0.00081 2.18001 A5 2.08523 0.00062 -0.00065 0.00201 0.00136 2.08658 A6 2.01701 -0.00004 0.00039 -0.00092 -0.00053 2.01648 A7 1.94310 0.00002 -0.00015 0.00050 0.00036 1.94346 A8 1.91842 0.00010 -0.00019 0.00065 0.00046 1.91888 A9 1.91975 -0.00007 0.00002 -0.00040 -0.00038 1.91937 A10 1.91006 -0.00010 0.00015 -0.00041 -0.00026 1.90980 A11 1.89106 0.00003 0.00019 -0.00019 0.00000 1.89106 A12 1.88017 0.00001 0.00000 -0.00020 -0.00020 1.87997 A13 1.90970 -0.00010 -0.00001 -0.00002 -0.00003 1.90967 A14 1.89112 -0.00008 0.00027 -0.00022 0.00005 1.89116 A15 1.94220 0.00033 -0.00045 0.00138 0.00093 1.94314 A16 1.87947 0.00009 -0.00007 0.00032 0.00026 1.87973 A17 1.91986 -0.00010 0.00023 -0.00067 -0.00044 1.91942 A18 1.92018 -0.00014 0.00004 -0.00081 -0.00077 1.91941 A19 2.17888 -0.00009 -0.00004 -0.00020 -0.00025 2.17863 A20 2.01583 0.00002 0.00002 -0.00006 -0.00004 2.01579 A21 2.08837 0.00007 0.00001 0.00024 0.00024 2.08861 A22 2.12712 -0.00003 0.00004 -0.00015 -0.00011 2.12701 A23 2.12611 0.00002 0.00002 0.00008 0.00009 2.12621 A24 2.02994 0.00001 -0.00005 0.00008 0.00002 2.02996 D1 3.12461 0.00004 0.00138 0.00226 0.00363 3.12825 D2 0.00113 0.00008 0.00037 0.00197 0.00234 0.00347 D3 -0.01601 -0.00018 -0.00102 -0.00176 -0.00279 -0.01880 D4 -3.13950 -0.00015 -0.00203 -0.00205 -0.00408 3.13960 D5 -1.98633 -0.00001 -0.00167 -0.01100 -0.01267 -1.99900 D6 0.13307 -0.00005 -0.00171 -0.01073 -0.01245 0.12062 D7 2.20046 -0.00001 -0.00182 -0.01083 -0.01265 2.18781 D8 1.13779 -0.00004 -0.00072 -0.01069 -0.01141 1.12638 D9 -3.02600 -0.00008 -0.00076 -0.01043 -0.01119 -3.03719 D10 -0.95860 -0.00004 -0.00087 -0.01052 -0.01139 -0.96999 D11 -1.01400 0.00004 -0.00009 -0.00058 -0.00066 -1.01466 D12 1.03066 0.00005 -0.00002 -0.00033 -0.00035 1.03031 D13 -3.13925 0.00002 -0.00007 -0.00062 -0.00069 -3.13994 D14 -3.13826 -0.00003 0.00015 -0.00145 -0.00130 -3.13956 D15 -1.09360 -0.00003 0.00022 -0.00121 -0.00099 -1.09459 D16 1.01967 -0.00005 0.00017 -0.00150 -0.00133 1.01834 D17 1.09927 -0.00001 -0.00003 -0.00088 -0.00091 1.09835 D18 -3.13926 -0.00001 0.00003 -0.00063 -0.00060 -3.13986 D19 -1.02599 -0.00003 -0.00002 -0.00093 -0.00094 -1.02693 D20 2.00529 -0.00004 0.00063 -0.00345 -0.00281 2.00248 D21 -1.12051 0.00003 0.00182 -0.00176 0.00007 -1.12045 D22 -0.11405 -0.00006 0.00079 -0.00388 -0.00309 -0.11714 D23 3.04334 0.00001 0.00198 -0.00219 -0.00021 3.04313 D24 -2.18173 -0.00002 0.00071 -0.00337 -0.00266 -2.18439 D25 0.97566 0.00005 0.00190 -0.00168 0.00022 0.97588 D26 -3.12909 0.00014 0.00118 0.00235 0.00353 -3.12556 D27 0.01790 0.00001 -0.00026 0.00133 0.00106 0.01896 D28 -0.00390 0.00007 -0.00006 0.00059 0.00053 -0.00336 D29 -3.14010 -0.00006 -0.00150 -0.00043 -0.00193 3.14116 Item Value Threshold Converged? Maximum Force 0.000623 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.030429 0.001800 NO RMS Displacement 0.007002 0.001200 NO Predicted change in Energy=-4.548271D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.168274 1.230360 -0.249684 2 1 0 -4.561679 1.133661 -1.243535 3 1 0 -3.820334 2.207422 0.031796 4 6 0 -4.120120 0.210218 0.580646 5 6 0 -3.567621 0.264285 1.983739 6 1 0 -4.480730 -0.752771 0.260470 7 6 0 -2.294903 -0.613932 2.124385 8 1 0 -3.329901 1.288916 2.248532 9 1 0 -4.310454 -0.095183 2.688788 10 1 0 -2.532254 -1.638103 1.857596 11 1 0 -1.551341 -0.253414 1.420587 12 6 0 -1.744110 -0.561385 3.528112 13 6 0 -1.694062 -1.584337 4.354667 14 1 0 -1.389580 0.402762 3.851157 15 1 0 -1.304597 -1.489847 5.350330 16 1 0 -2.038612 -2.561197 4.068762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073246 0.000000 3 H 1.074683 1.824562 0.000000 4 C 1.316228 2.091736 2.092829 0.000000 5 C 2.506444 3.487013 2.765814 1.508923 0.000000 6 H 2.071399 2.413961 3.041572 1.076987 2.199506 7 C 3.542194 4.419868 3.829609 2.528590 1.552694 8 H 2.635788 3.706199 2.449101 2.137727 1.084663 9 H 3.226747 4.127510 3.549903 2.138635 1.085409 10 H 3.917304 4.627986 4.447557 2.751038 2.169557 11 H 3.440891 4.252489 3.623919 2.742095 2.156511 12 C 4.833081 5.794868 4.919474 3.863722 2.528243 13 C 5.936690 6.852051 6.130716 4.832123 3.542446 14 H 5.022247 6.045851 4.873693 4.264876 2.872332 15 H 6.852761 7.808356 6.948779 5.793727 4.419524 16 H 6.128650 6.945383 6.497027 4.917354 3.829954 6 7 8 9 10 6 H 0.000000 7 C 2.875986 0.000000 8 H 3.073318 2.169669 0.000000 9 H 2.521536 2.156408 1.752438 0.000000 10 H 2.670427 1.084637 3.058841 2.496692 0.000000 11 H 3.190071 1.085445 2.495506 3.040736 1.752294 12 C 4.266521 1.508836 2.752394 2.740060 2.138017 13 C 5.021899 2.505365 3.920122 3.440673 2.634543 14 H 4.876833 2.198868 2.668056 3.182853 3.073291 15 H 6.044648 3.486353 4.630824 4.250184 3.705173 16 H 4.872108 2.763717 4.450173 3.625855 2.446435 11 12 13 14 15 11 H 0.000000 12 C 2.138614 0.000000 13 C 3.224988 1.316103 0.000000 14 H 2.522777 1.076861 2.072388 0.000000 15 H 4.127048 2.091815 1.073292 2.415928 0.000000 16 H 3.546284 2.092434 1.074575 3.041981 1.824550 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 -2.956781 0.217635 -0.147697 2 1 0 -3.873071 -0.277729 -0.406315 3 1 0 -2.977073 1.292082 -0.157509 4 6 0 -1.869937 -0.453497 0.169807 5 6 0 -0.543536 0.170483 0.527793 6 1 0 -1.891444 -1.530269 0.169450 7 6 0 0.543776 -0.168247 -0.527609 8 1 0 -0.649648 1.247283 0.603531 9 1 0 -0.209312 -0.197125 1.492817 10 1 0 0.648336 -1.245074 -0.604734 11 1 0 0.210434 0.200899 -1.492391 12 6 0 1.870474 0.453985 -0.168049 13 6 0 2.956486 -0.220131 0.145437 14 1 0 1.890778 1.530631 -0.160978 15 1 0 3.873189 0.272467 0.408039 16 1 0 2.974919 -1.294538 0.149991 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9100074 1.3636250 1.3464918 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0924786713 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003731 0.000058 -0.000073 Ang= 0.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722208. 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(RHF) = -231.692533991 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0018 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 0.000026120 0.000141232 0.000374066 2 1 0.000048076 -0.000034828 -0.000111367 3 1 0.000047321 -0.000020349 -0.000002698 4 6 -0.000307915 -0.000116084 -0.000271168 5 6 0.000001992 0.000137115 -0.000278317 6 1 0.000115844 -0.000092758 0.000146533 7 6 0.000056530 -0.000020879 0.000077723 8 1 0.000068226 0.000055961 0.000059762 9 1 -0.000077575 -0.000038473 0.000032717 10 1 -0.000045468 -0.000082458 -0.000003325 11 1 0.000038535 0.000054007 -0.000055297 12 6 -0.000012171 0.000036677 0.000015735 13 6 -0.000044752 -0.000016149 -0.000020871 14 1 0.000052386 0.000051530 0.000004993 15 1 0.000032185 0.000008382 0.000053588 16 1 0.000000666 -0.000062923 -0.000022074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374066 RMS 0.000108488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372686 RMS 0.000075760 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -4.53D-06 DEPred=-4.55D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 1.9351D+00 9.3003D-02 Trust test= 9.96D-01 RLast= 3.10D-02 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00239 0.00578 0.01501 0.02375 Eigenvalues --- 0.02897 0.03061 0.03253 0.04246 0.04451 Eigenvalues --- 0.05066 0.05538 0.05676 0.09068 0.09187 Eigenvalues --- 0.12723 0.12840 0.15124 0.15970 0.16002 Eigenvalues --- 0.16005 0.16028 0.16353 0.21515 0.21958 Eigenvalues --- 0.22877 0.24350 0.28759 0.30595 0.31346 Eigenvalues --- 0.31363 0.31377 0.32108 0.33114 0.33429 Eigenvalues --- 0.33875 0.33875 0.33959 0.35141 0.36219 Eigenvalues --- 0.57171 0.61543 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-8.22951796D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29045 -0.17748 -0.29109 0.17812 Iteration 1 RMS(Cart)= 0.00214270 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02814 0.00009 0.00041 -0.00016 0.00025 2.02839 R2 2.03086 0.00000 -0.00023 0.00017 -0.00006 2.03080 R3 2.48731 -0.00010 -0.00026 0.00018 -0.00008 2.48723 R4 2.85145 -0.00010 -0.00011 -0.00002 -0.00013 2.85132 R5 2.03521 0.00000 -0.00021 0.00017 -0.00004 2.03517 R6 2.93417 0.00009 0.00038 -0.00014 0.00023 2.93440 R7 2.04972 0.00008 0.00027 -0.00007 0.00020 2.04991 R8 2.05113 0.00009 0.00011 0.00019 0.00030 2.05143 R9 2.04967 0.00009 0.00026 -0.00001 0.00025 2.04991 R10 2.05119 0.00008 0.00003 0.00020 0.00023 2.05142 R11 2.85129 0.00004 0.00031 -0.00020 0.00010 2.85139 R12 2.48707 0.00006 -0.00004 0.00011 0.00006 2.48714 R13 2.03497 0.00006 0.00016 0.00000 0.00015 2.03513 R14 2.02823 0.00006 0.00013 0.00002 0.00015 2.02838 R15 2.03065 0.00006 0.00015 -0.00001 0.00015 2.03080 A1 2.02989 0.00002 0.00009 -0.00003 0.00006 2.02994 A2 2.12675 0.00000 -0.00011 0.00020 0.00009 2.12684 A3 2.12654 -0.00002 0.00003 -0.00016 -0.00014 2.12640 A4 2.18001 -0.00035 -0.00058 -0.00085 -0.00142 2.17859 A5 2.08658 0.00037 0.00115 0.00082 0.00198 2.08856 A6 2.01648 -0.00002 -0.00060 0.00002 -0.00058 2.01591 A7 1.94346 0.00000 0.00027 -0.00039 -0.00013 1.94333 A8 1.91888 0.00005 0.00036 0.00021 0.00057 1.91945 A9 1.91937 -0.00003 -0.00013 0.00014 0.00001 1.91938 A10 1.90980 -0.00005 -0.00024 -0.00011 -0.00036 1.90944 A11 1.89106 0.00001 -0.00021 0.00016 -0.00005 1.89101 A12 1.87997 0.00001 -0.00006 0.00001 -0.00005 1.87992 A13 1.90967 -0.00003 0.00000 -0.00021 -0.00021 1.90946 A14 1.89116 -0.00004 -0.00030 0.00014 -0.00015 1.89101 A15 1.94314 0.00006 0.00078 -0.00057 0.00021 1.94335 A16 1.87973 0.00003 0.00015 0.00011 0.00027 1.87999 A17 1.91942 -0.00002 -0.00039 0.00031 -0.00008 1.91934 A18 1.91941 -0.00001 -0.00027 0.00024 -0.00004 1.91937 A19 2.17863 -0.00005 -0.00003 -0.00032 -0.00035 2.17829 A20 2.01579 0.00002 -0.00003 0.00018 0.00015 2.01594 A21 2.08861 0.00003 0.00006 0.00014 0.00021 2.08882 A22 2.12701 -0.00001 -0.00008 0.00002 -0.00005 2.12696 A23 2.12621 0.00001 0.00001 0.00003 0.00004 2.12625 A24 2.02996 0.00000 0.00007 -0.00005 0.00001 2.02997 D1 3.12825 -0.00011 -0.00052 -0.00169 -0.00221 3.12604 D2 0.00347 -0.00005 0.00027 -0.00094 -0.00067 0.00280 D3 -0.01880 0.00001 0.00032 -0.00028 0.00004 -0.01877 D4 3.13960 0.00007 0.00111 0.00047 0.00158 3.14118 D5 -1.99900 0.00003 -0.00162 -0.00107 -0.00269 -2.00169 D6 0.12062 0.00000 -0.00151 -0.00133 -0.00284 0.11778 D7 2.18781 0.00003 -0.00144 -0.00111 -0.00255 2.18526 D8 1.12638 -0.00003 -0.00236 -0.00179 -0.00415 1.12223 D9 -3.03719 -0.00005 -0.00225 -0.00205 -0.00430 -3.04148 D10 -0.96999 -0.00003 -0.00218 -0.00183 -0.00401 -0.97400 D11 -1.01466 0.00002 -0.00009 -0.00087 -0.00096 -1.01562 D12 1.03031 0.00001 -0.00007 -0.00078 -0.00085 1.02946 D13 -3.13994 0.00001 -0.00012 -0.00075 -0.00087 -3.14081 D14 -3.13956 -0.00002 -0.00055 -0.00081 -0.00136 -3.14092 D15 -1.09459 -0.00002 -0.00053 -0.00071 -0.00125 -1.09584 D16 1.01834 -0.00002 -0.00058 -0.00068 -0.00126 1.01708 D17 1.09835 -0.00001 -0.00022 -0.00085 -0.00107 1.09728 D18 -3.13986 -0.00001 -0.00021 -0.00075 -0.00096 -3.14082 D19 -1.02693 -0.00001 -0.00025 -0.00072 -0.00097 -1.02790 D20 2.00248 0.00001 -0.00154 0.00027 -0.00127 2.00120 D21 -1.12045 -0.00001 -0.00205 0.00024 -0.00182 -1.12226 D22 -0.11714 0.00001 -0.00180 0.00071 -0.00110 -0.11823 D23 3.04313 0.00000 -0.00232 0.00067 -0.00164 3.04149 D24 -2.18439 0.00000 -0.00159 0.00023 -0.00135 -2.18574 D25 0.97588 -0.00002 -0.00210 0.00020 -0.00190 0.97398 D26 -3.12556 -0.00002 -0.00031 0.00004 -0.00027 -3.12583 D27 0.01896 0.00001 0.00061 -0.00083 -0.00022 0.01874 D28 -0.00336 0.00000 0.00022 0.00008 0.00030 -0.00307 D29 3.14116 0.00003 0.00114 -0.00080 0.00034 3.14150 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.007569 0.001800 NO RMS Displacement 0.002143 0.001200 NO Predicted change in Energy=-1.011251D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.169463 1.231210 -0.248359 2 1 0 -4.560415 1.135398 -1.243407 3 1 0 -3.823382 2.208254 0.035351 4 6 0 -4.119842 0.209535 0.579928 5 6 0 -3.567683 0.263885 1.983069 6 1 0 -4.476725 -0.754596 0.259083 7 6 0 -2.295073 -0.614652 2.124071 8 1 0 -3.329480 1.288435 2.248164 9 1 0 -4.310795 -0.095440 2.688141 10 1 0 -2.533093 -1.639077 1.858325 11 1 0 -1.551675 -0.254829 1.419556 12 6 0 -1.743503 -0.561184 3.527517 13 6 0 -1.694818 -1.583464 4.355035 14 1 0 -1.386789 0.402716 3.849162 15 1 0 -1.304536 -1.488675 5.350436 16 1 0 -2.041301 -2.560062 4.070277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073380 0.000000 3 H 1.074653 1.824681 0.000000 4 C 1.316185 2.091860 2.092685 0.000000 5 C 2.505420 3.486431 2.763976 1.508854 0.000000 6 H 2.072519 2.415897 3.042268 1.076965 2.199043 7 C 3.542452 4.419769 3.829788 2.528526 1.552818 8 H 2.634668 3.705360 2.446742 2.138156 1.084767 9 H 3.225370 4.127268 3.547094 2.138700 1.085568 10 H 3.918466 4.629092 4.448600 2.751261 2.169609 11 H 3.441376 4.251661 3.625391 2.741550 2.156594 12 C 4.832721 5.794402 4.918425 3.863842 2.528574 13 C 5.936118 6.851746 6.129240 4.831876 3.542110 14 H 5.021888 6.045080 4.872588 4.265535 2.873652 15 H 6.852159 7.808026 6.947085 5.793756 4.419553 16 H 6.128086 6.945330 6.495636 4.916660 3.828963 6 7 8 9 10 6 H 0.000000 7 C 2.873564 0.000000 8 H 3.073530 2.169594 0.000000 9 H 2.522369 2.156593 1.752618 0.000000 10 H 2.667881 1.084768 3.058845 2.496325 0.000000 11 H 3.186281 1.085567 2.495766 3.040963 1.752667 12 C 4.265040 1.508890 2.751937 2.740886 2.138108 13 C 5.020245 2.505215 3.919035 3.440362 2.634266 14 H 4.876038 2.199081 2.668660 3.185270 3.073494 15 H 6.043470 3.486331 4.629992 4.250472 3.704971 16 H 4.869928 2.763465 4.448644 3.624261 2.445977 11 12 13 14 15 11 H 0.000000 12 C 2.138726 0.000000 13 C 3.225337 1.316136 0.000000 14 H 2.522407 1.076942 2.072608 0.000000 15 H 4.127380 2.091880 1.073372 2.416184 0.000000 16 H 3.546851 2.092555 1.074654 3.042258 1.824691 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 -2.956545 0.218414 -0.146331 2 1 0 -3.872931 -0.275824 -0.407309 3 1 0 -2.975985 1.292864 -0.153999 4 6 0 -1.869973 -0.454036 0.169127 5 6 0 -0.543832 0.170289 0.527191 6 1 0 -1.889744 -1.530815 0.165863 7 6 0 0.543915 -0.169311 -0.527665 8 1 0 -0.649430 1.247305 0.602053 9 1 0 -0.209874 -0.196709 1.492717 10 1 0 0.649047 -1.246339 -0.603033 11 1 0 0.210317 0.198387 -1.493049 12 6 0 1.870372 0.454111 -0.169050 13 6 0 2.956150 -0.219406 0.146661 14 1 0 1.890774 1.530853 -0.165218 15 1 0 3.872908 0.273791 0.408268 16 1 0 2.974403 -1.293879 0.154109 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9058476 1.3638578 1.3466390 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0951248844 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000279 0.000013 -0.000005 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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(RHF) = -231.692535255 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0018 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 0.000024200 -0.000040584 0.000019169 2 1 -0.000002790 0.000007194 0.000000902 3 1 0.000000406 -0.000005727 0.000014799 4 6 -0.000063252 0.000031490 -0.000048912 5 6 -0.000013315 0.000035668 -0.000004108 6 1 0.000022483 0.000008754 0.000010709 7 6 0.000029432 -0.000021286 0.000018091 8 1 -0.000004977 0.000001855 -0.000010590 9 1 0.000009163 -0.000008820 -0.000005564 10 1 0.000004934 0.000003645 0.000004120 11 1 -0.000014825 -0.000002068 -0.000005033 12 6 0.000004357 0.000001608 -0.000017081 13 6 -0.000026780 0.000003877 0.000029858 14 1 0.000006269 -0.000008603 -0.000000994 15 1 0.000006837 -0.000004021 0.000003024 16 1 0.000017860 -0.000002982 -0.000008389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063252 RMS 0.000018966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053130 RMS 0.000013477 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -1.26D-06 DEPred=-1.01D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 1.9351D+00 3.2026D-02 Trust test= 1.25D+00 RLast= 1.07D-02 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00211 0.00239 0.00569 0.01504 0.02319 Eigenvalues --- 0.02893 0.03099 0.03305 0.04244 0.04454 Eigenvalues --- 0.05043 0.05545 0.05680 0.09017 0.09193 Eigenvalues --- 0.12701 0.12913 0.14542 0.15914 0.16002 Eigenvalues --- 0.16015 0.16024 0.16232 0.20695 0.22000 Eigenvalues --- 0.22198 0.23407 0.28827 0.30674 0.31268 Eigenvalues --- 0.31346 0.31366 0.31879 0.33036 0.33468 Eigenvalues --- 0.33871 0.33875 0.33947 0.34958 0.38072 Eigenvalues --- 0.56452 0.61715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.81783314D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97644 0.06277 -0.03370 -0.03678 0.03126 Iteration 1 RMS(Cart)= 0.00048354 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 0.00000 0.00006 -0.00005 0.00001 2.02840 R2 2.03080 0.00000 -0.00004 0.00004 0.00000 2.03080 R3 2.48723 -0.00005 -0.00004 -0.00003 -0.00008 2.48715 R4 2.85132 0.00001 -0.00001 0.00005 0.00004 2.85136 R5 2.03517 -0.00002 -0.00005 0.00001 -0.00004 2.03513 R6 2.93440 0.00004 0.00009 0.00005 0.00014 2.93454 R7 2.04991 0.00000 0.00003 -0.00003 0.00001 2.04992 R8 2.05143 -0.00001 0.00001 -0.00002 -0.00001 2.05142 R9 2.04991 -0.00001 0.00003 -0.00004 0.00000 2.04991 R10 2.05142 -0.00001 0.00000 -0.00001 -0.00001 2.05141 R11 2.85139 0.00001 0.00003 0.00000 0.00004 2.85142 R12 2.48714 0.00002 -0.00001 0.00005 0.00004 2.48717 R13 2.03513 -0.00001 0.00002 -0.00003 -0.00001 2.03512 R14 2.02838 0.00000 0.00002 0.00001 0.00002 2.02840 R15 2.03080 0.00000 0.00002 -0.00001 0.00001 2.03081 A1 2.02994 0.00001 0.00001 0.00002 0.00003 2.02998 A2 2.12684 0.00002 0.00000 0.00012 0.00012 2.12696 A3 2.12640 -0.00003 -0.00002 -0.00014 -0.00016 2.12624 A4 2.17859 -0.00004 -0.00012 -0.00011 -0.00023 2.17836 A5 2.08856 0.00003 0.00019 0.00003 0.00022 2.08878 A6 2.01591 0.00001 -0.00008 0.00008 0.00000 2.01591 A7 1.94333 0.00002 0.00003 0.00002 0.00004 1.94337 A8 1.91945 -0.00002 0.00006 -0.00015 -0.00009 1.91937 A9 1.91938 0.00000 -0.00001 0.00006 0.00006 1.91944 A10 1.90944 0.00000 -0.00004 0.00007 0.00002 1.90946 A11 1.89101 -0.00002 -0.00004 -0.00005 -0.00009 1.89091 A12 1.87992 0.00001 0.00000 0.00005 0.00005 1.87997 A13 1.90946 0.00000 0.00000 0.00002 0.00002 1.90948 A14 1.89101 -0.00001 -0.00006 -0.00006 -0.00012 1.89089 A15 1.94335 0.00001 0.00013 -0.00006 0.00007 1.94342 A16 1.87999 0.00000 0.00002 -0.00004 -0.00002 1.87998 A17 1.91934 -0.00001 -0.00005 0.00004 -0.00001 1.91934 A18 1.91937 0.00000 -0.00004 0.00009 0.00006 1.91943 A19 2.17829 0.00001 0.00000 0.00005 0.00005 2.17833 A20 2.01594 0.00000 0.00000 0.00000 0.00000 2.01594 A21 2.08882 -0.00001 0.00001 -0.00005 -0.00005 2.08877 A22 2.12696 0.00001 -0.00001 0.00005 0.00003 2.12699 A23 2.12625 -0.00001 0.00000 -0.00003 -0.00003 2.12622 A24 2.02997 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 3.12604 0.00000 -0.00009 0.00002 -0.00007 3.12597 D2 0.00280 0.00001 0.00010 0.00025 0.00034 0.00314 D3 -0.01877 -0.00001 -0.00009 -0.00025 -0.00034 -0.01910 D4 3.14118 0.00000 0.00010 -0.00003 0.00008 3.14126 D5 -2.00169 0.00000 0.00057 -0.00018 0.00039 -2.00131 D6 0.11778 0.00001 0.00057 -0.00019 0.00038 0.11816 D7 2.18526 0.00001 0.00061 -0.00018 0.00043 2.18570 D8 1.12223 -0.00001 0.00039 -0.00040 -0.00001 1.12222 D9 -3.04148 0.00000 0.00040 -0.00041 -0.00001 -3.04150 D10 -0.97400 0.00000 0.00043 -0.00039 0.00004 -0.97396 D11 -1.01562 0.00000 0.00003 -0.00045 -0.00042 -1.01604 D12 1.02946 -0.00001 0.00002 -0.00052 -0.00050 1.02896 D13 -3.14081 0.00000 0.00001 -0.00048 -0.00046 -3.14127 D14 -3.14092 0.00000 -0.00003 -0.00032 -0.00035 -3.14127 D15 -1.09584 0.00000 -0.00004 -0.00039 -0.00043 -1.09627 D16 1.01708 0.00000 -0.00005 -0.00035 -0.00040 1.01668 D17 1.09728 0.00000 0.00001 -0.00039 -0.00038 1.09691 D18 -3.14082 -0.00001 0.00000 -0.00046 -0.00046 -3.14127 D19 -1.02790 0.00000 0.00000 -0.00042 -0.00042 -1.02832 D20 2.00120 0.00001 -0.00022 0.00037 0.00015 2.00136 D21 -1.12226 0.00000 -0.00027 0.00042 0.00015 -1.12212 D22 -0.11823 0.00000 -0.00026 0.00036 0.00009 -0.11814 D23 3.04149 0.00000 -0.00032 0.00041 0.00008 3.04157 D24 -2.18574 0.00000 -0.00024 0.00032 0.00008 -2.18566 D25 0.97398 0.00000 -0.00030 0.00037 0.00007 0.97405 D26 -3.12583 -0.00001 -0.00003 -0.00011 -0.00014 -3.12597 D27 0.01874 0.00002 0.00009 0.00039 0.00048 0.01922 D28 -0.00307 0.00000 0.00003 -0.00016 -0.00013 -0.00320 D29 3.14150 0.00002 0.00015 0.00034 0.00049 -3.14120 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001234 0.001800 YES RMS Displacement 0.000484 0.001200 YES Predicted change in Energy=-4.469670D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0747 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3162 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,6) 1.077 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5528 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0848 -DE/DX = 0.0 ! ! R8 R(5,9) 1.0856 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3073 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8587 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8337 -DE/DX = 0.0 ! ! A4 A(1,4,5) 124.8238 -DE/DX = 0.0 ! ! A5 A(1,4,6) 119.6657 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5029 -DE/DX = 0.0 ! ! A7 A(4,5,7) 111.3444 -DE/DX = 0.0 ! ! A8 A(4,5,8) 109.9766 -DE/DX = 0.0 ! ! A9 A(4,5,9) 109.9722 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.4029 -DE/DX = 0.0 ! ! A11 A(7,5,9) 108.3466 -DE/DX = 0.0 ! ! A12 A(8,5,9) 107.7113 -DE/DX = 0.0 ! ! A13 A(5,7,10) 109.404 -DE/DX = 0.0 ! ! A14 A(5,7,11) 108.3468 -DE/DX = 0.0 ! ! A15 A(5,7,12) 111.3457 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.7157 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.9703 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.9719 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.8066 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.505 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6804 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8659 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.825 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3089 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.1089 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.1605 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -1.0752 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.9765 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) -114.6886 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) 6.7482 -DE/DX = 0.0 ! ! D7 D(1,4,5,9) 125.2064 -DE/DX = 0.0 ! ! D8 D(6,4,5,7) 64.2989 -DE/DX = 0.0 ! ! D9 D(6,4,5,8) -174.2642 -DE/DX = 0.0 ! ! D10 D(6,4,5,9) -55.8061 -DE/DX = 0.0 ! ! D11 D(4,5,7,10) -58.191 -DE/DX = 0.0 ! ! D12 D(4,5,7,11) 58.9838 -DE/DX = 0.0 ! ! D13 D(4,5,7,12) -179.955 -DE/DX = 0.0 ! ! D14 D(8,5,7,10) -179.9615 -DE/DX = 0.0 ! ! D15 D(8,5,7,11) -62.7867 -DE/DX = 0.0 ! ! D16 D(8,5,7,12) 58.2744 -DE/DX = 0.0 ! ! D17 D(9,5,7,10) 62.8697 -DE/DX = 0.0 ! ! D18 D(9,5,7,11) -179.9555 -DE/DX = 0.0 ! ! D19 D(9,5,7,12) -58.8943 -DE/DX = 0.0 ! ! D20 D(5,7,12,13) 114.6604 -DE/DX = 0.0 ! ! D21 D(5,7,12,14) -64.3009 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) -6.7743 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) 174.2644 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) -125.2338 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) 55.8049 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) -179.0967 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) 1.0735 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.1757 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -180.0055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.169463 1.231210 -0.248359 2 1 0 -4.560415 1.135398 -1.243407 3 1 0 -3.823382 2.208254 0.035351 4 6 0 -4.119842 0.209535 0.579928 5 6 0 -3.567683 0.263885 1.983069 6 1 0 -4.476725 -0.754596 0.259083 7 6 0 -2.295073 -0.614652 2.124071 8 1 0 -3.329480 1.288435 2.248164 9 1 0 -4.310795 -0.095440 2.688141 10 1 0 -2.533093 -1.639077 1.858325 11 1 0 -1.551675 -0.254829 1.419556 12 6 0 -1.743503 -0.561184 3.527517 13 6 0 -1.694818 -1.583464 4.355035 14 1 0 -1.386789 0.402716 3.849162 15 1 0 -1.304536 -1.488675 5.350436 16 1 0 -2.041301 -2.560062 4.070277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073380 0.000000 3 H 1.074653 1.824681 0.000000 4 C 1.316185 2.091860 2.092685 0.000000 5 C 2.505420 3.486431 2.763976 1.508854 0.000000 6 H 2.072519 2.415897 3.042268 1.076965 2.199043 7 C 3.542452 4.419769 3.829788 2.528526 1.552818 8 H 2.634668 3.705360 2.446742 2.138156 1.084767 9 H 3.225370 4.127268 3.547094 2.138700 1.085568 10 H 3.918466 4.629092 4.448600 2.751261 2.169609 11 H 3.441376 4.251661 3.625391 2.741550 2.156594 12 C 4.832721 5.794402 4.918425 3.863842 2.528574 13 C 5.936118 6.851746 6.129240 4.831876 3.542110 14 H 5.021888 6.045080 4.872588 4.265535 2.873652 15 H 6.852159 7.808026 6.947085 5.793756 4.419553 16 H 6.128086 6.945330 6.495636 4.916660 3.828963 6 7 8 9 10 6 H 0.000000 7 C 2.873564 0.000000 8 H 3.073530 2.169594 0.000000 9 H 2.522369 2.156593 1.752618 0.000000 10 H 2.667881 1.084768 3.058845 2.496325 0.000000 11 H 3.186281 1.085567 2.495766 3.040963 1.752667 12 C 4.265040 1.508890 2.751937 2.740886 2.138108 13 C 5.020245 2.505215 3.919035 3.440362 2.634266 14 H 4.876038 2.199081 2.668660 3.185270 3.073494 15 H 6.043470 3.486331 4.629992 4.250472 3.704971 16 H 4.869928 2.763465 4.448644 3.624261 2.445977 11 12 13 14 15 11 H 0.000000 12 C 2.138726 0.000000 13 C 3.225337 1.316136 0.000000 14 H 2.522407 1.076942 2.072608 0.000000 15 H 4.127380 2.091880 1.073372 2.416184 0.000000 16 H 3.546851 2.092555 1.074654 3.042258 1.824691 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 -2.956545 0.218414 -0.146331 2 1 0 -3.872931 -0.275824 -0.407309 3 1 0 -2.975985 1.292864 -0.153999 4 6 0 -1.869973 -0.454036 0.169127 5 6 0 -0.543832 0.170289 0.527191 6 1 0 -1.889744 -1.530815 0.165863 7 6 0 0.543915 -0.169311 -0.527665 8 1 0 -0.649430 1.247305 0.602053 9 1 0 -0.209874 -0.196709 1.492717 10 1 0 0.649047 -1.246339 -0.603033 11 1 0 0.210317 0.198387 -1.493049 12 6 0 1.870372 0.454111 -0.169050 13 6 0 2.956150 -0.219406 0.146661 14 1 0 1.890774 1.530853 -0.165218 15 1 0 3.872908 0.273791 0.408268 16 1 0 2.974403 -1.293879 0.154109 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9058476 1.3638578 1.3466390 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05402 -0.97644 -0.86631 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65914 -0.63805 -0.61330 Alpha occ. eigenvalues -- -0.56626 -0.56536 -0.52798 -0.49668 -0.48256 Alpha occ. eigenvalues -- -0.46366 -0.37255 -0.35297 Alpha virt. eigenvalues -- 0.18371 0.19659 0.28202 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32313 0.33425 0.34210 0.37388 0.37416 Alpha virt. eigenvalues -- 0.37827 0.39230 0.43785 0.51320 0.53020 Alpha virt. eigenvalues -- 0.60384 0.60432 0.85538 0.90358 0.92874 Alpha virt. eigenvalues -- 0.94066 0.98692 0.99997 1.01561 1.01845 Alpha virt. eigenvalues -- 1.09460 1.10510 1.11893 1.12369 1.12459 Alpha virt. eigenvalues -- 1.19320 1.21505 1.27299 1.30307 1.33136 Alpha virt. eigenvalues -- 1.36150 1.36846 1.39495 1.39597 1.42243 Alpha virt. eigenvalues -- 1.43028 1.46178 1.62116 1.66279 1.72137 Alpha virt. eigenvalues -- 1.76263 1.81096 1.98566 2.16362 2.22787 Alpha virt. eigenvalues -- 2.52950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195529 0.396015 0.399784 0.544601 -0.080037 -0.041002 2 H 0.396015 0.466172 -0.021672 -0.051154 0.002627 -0.002117 3 H 0.399784 -0.021672 0.469518 -0.054777 -0.001945 0.002310 4 C 0.544601 -0.051154 -0.054777 5.268787 0.273798 0.398244 5 C -0.080037 0.002627 -0.001945 0.273798 5.463003 -0.040162 6 H -0.041002 -0.002117 0.002310 0.398244 -0.040162 0.459349 7 C 0.000764 -0.000070 0.000056 -0.082184 0.234575 -0.000141 8 H 0.001783 0.000055 0.002260 -0.049613 0.391646 0.002211 9 H 0.000947 -0.000059 0.000057 -0.045517 0.382663 -0.000552 10 H 0.000183 0.000000 0.000003 -0.000108 -0.043513 0.001405 11 H 0.000915 -0.000010 0.000061 0.000961 -0.049117 0.000209 12 C -0.000055 0.000001 -0.000001 0.004461 -0.082189 -0.000032 13 C 0.000000 0.000000 0.000000 -0.000055 0.000760 0.000002 14 H 0.000002 0.000000 0.000000 -0.000032 -0.000136 0.000000 15 H 0.000000 0.000000 0.000000 0.000001 -0.000070 0.000000 16 H 0.000000 0.000000 0.000000 -0.000001 0.000056 0.000000 7 8 9 10 11 12 1 C 0.000764 0.001783 0.000947 0.000183 0.000915 -0.000055 2 H -0.000070 0.000055 -0.000059 0.000000 -0.000010 0.000001 3 H 0.000056 0.002260 0.000057 0.000003 0.000061 -0.000001 4 C -0.082184 -0.049613 -0.045517 -0.000108 0.000961 0.004461 5 C 0.234575 0.391646 0.382663 -0.043513 -0.049117 -0.082189 6 H -0.000141 0.002211 -0.000552 0.001405 0.000209 -0.000032 7 C 5.462982 -0.043506 -0.049125 0.391661 0.382659 0.273826 8 H -0.043506 0.499271 -0.022578 0.002814 -0.001049 -0.000102 9 H -0.049125 -0.022578 0.500966 -0.001042 0.003367 0.000958 10 H 0.391661 0.002814 -0.001042 0.499266 -0.022573 -0.049629 11 H 0.382659 -0.001049 0.003367 -0.022573 0.500978 -0.045515 12 C 0.273826 -0.000102 0.000958 -0.049629 -0.045515 5.268866 13 C -0.080100 0.000182 0.000919 0.001785 0.000951 0.544575 14 H -0.040150 0.001402 0.000209 0.002211 -0.000553 0.398239 15 H 0.002628 0.000000 -0.000010 0.000055 -0.000059 -0.051144 16 H -0.001951 0.000003 0.000062 0.002262 0.000058 -0.054802 13 14 15 16 1 C 0.000000 0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000055 -0.000032 0.000001 -0.000001 5 C 0.000760 -0.000136 -0.000070 0.000056 6 H 0.000002 0.000000 0.000000 0.000000 7 C -0.080100 -0.040150 0.002628 -0.001951 8 H 0.000182 0.001402 0.000000 0.000003 9 H 0.000919 0.000209 -0.000010 0.000062 10 H 0.001785 0.002211 0.000055 0.002262 11 H 0.000951 -0.000553 -0.000059 0.000058 12 C 0.544575 0.398239 -0.051144 -0.054802 13 C 5.195544 -0.040976 0.396011 0.399804 14 H -0.040976 0.459301 -0.002115 0.002309 15 H 0.396011 -0.002115 0.466157 -0.021669 16 H 0.399804 0.002309 -0.021669 0.469526 Mulliken charges: 1 1 C -0.419428 2 H 0.210212 3 H 0.204345 4 C -0.207410 5 C -0.451959 6 H 0.220278 7 C -0.451924 8 H 0.215220 9 H 0.228735 10 H 0.215221 11 H 0.228718 12 C -0.207457 13 C -0.419401 14 H 0.220290 15 H 0.210216 16 H 0.204342 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004870 4 C 0.012867 5 C -0.008003 7 C -0.007985 12 C 0.012834 13 C -0.004843 Electronic spatial extent (au): = 910.2681 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0005 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9006 YY= -36.1947 ZZ= -42.0923 XY= -0.0374 XZ= 1.6283 YZ= -0.2391 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1619 YY= 2.8679 ZZ= -3.0298 XY= -0.0374 XZ= 1.6283 YZ= -0.2391 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0087 YYY= -0.0004 ZZZ= -0.0002 XYY= -0.0008 XXY= -0.0003 XXZ= 0.0084 XZZ= 0.0033 YZZ= 0.0016 YYZ= 0.0001 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1685 YYYY= -93.2246 ZZZZ= -87.8205 XXXY= 3.9022 XXXZ= 36.2359 YYYX= -1.7150 YYYZ= -0.1281 ZZZX= 1.0245 ZZZY= -1.3296 XXYY= -183.2006 XXZZ= -217.8933 YYZZ= -33.4070 XXYZ= 1.2310 YYXZ= 0.6210 ZZXY= -0.2032 N-N= 2.130951248844D+02 E-N=-9.643651848215D+02 KE= 2.312828573043D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RHF|3-21G|C6H10|HS3911|12-Mar-2014 |0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-4.16 94627787,1.2312101983,-0.2483593597|H,-4.5604148359,1.1353982591,-1.24 34073482|H,-3.8233817023,2.2082541343,0.0353505489|C,-4.1198421732,0.2 095347357,0.5799277338|C,-3.5676825429,0.2638850196,1.9830691078|H,-4. 476724854,-0.7545958229,0.2590827307|C,-2.2950731883,-0.6146519289,2.1 240711051|H,-3.3294803357,1.2884352625,2.2481638124|H,-4.3107953648,-0 .0954396116,2.68814101|H,-2.5330931582,-1.6390771714,1.8583251837|H,-1 .5516747725,-0.2548291367,1.4195563413|C,-1.7435032028,-0.5611837739,3 .5275168079|C,-1.6948180066,-1.5834640813,4.3550353258|H,-1.3867886099 ,0.4027163487,3.8491619221|H,-1.3045364555,-1.4886745074,5.3504356081| H,-2.0413005589,-2.5600619739,4.0702772602||Version=EM64W-G09RevD.01|S tate=1-A|HF=-231.6925353|RMSD=3.425e-009|RMSF=1.897e-005|Dipole=-0.000 1129,0.0000939,0.0001317|Quadrupole=-2.1014715,1.5976421,0.5038294,1.4 018619,0.857241,0.0640104|PG=C01 [X(C6H10)]||@ WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 12:17:46 2014.