Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4188. 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 18-Jan-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_gauche.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=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=1,75=-5/1,2,3; 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 -1.86317 -1.10538 0.10444 H -1.41968 -2.06494 -0.06129 H -2.85201 -1.03538 0.50717 C -1.17245 0.02129 -0.19573 H -0.18361 -0.04871 -0.59847 C -1.81075 1.40233 0.04279 H -1.04466 2.11602 0.26337 H -2.33996 1.7072 -0.83578 C -2.78996 1.31741 1.22834 H -3.23345 2.27697 1.39407 H -3.55605 0.60372 1.00776 C -2.02829 0.87863 2.49283 H -1.16767 0.2486 2.40738 C -2.44803 1.29045 3.71381 H -3.30865 1.92048 3.79926 H -1.91882 0.98558 4.59238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0002 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.9998 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.9998 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0002 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 150.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 30.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -150.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 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 -1.863166 -1.105380 0.104437 2 1 0 -1.419676 -2.064937 -0.061292 3 1 0 -2.852008 -1.035385 0.507166 4 6 0 -1.172454 0.021288 -0.195735 5 1 0 -0.183612 -0.048707 -0.598467 6 6 0 -1.810746 1.402334 0.042794 7 1 0 -1.044659 2.116025 0.263373 8 1 0 -2.339958 1.707204 -0.835778 9 6 0 -2.789962 1.317412 1.228342 10 1 0 -3.233451 2.276970 1.394073 11 1 0 -3.556050 0.603721 1.007763 12 6 0 -2.028293 0.878627 2.492829 13 1 0 -1.167674 0.248601 2.407377 14 6 0 -2.448035 1.290450 3.713806 15 1 0 -3.308654 1.920476 3.799259 16 1 0 -1.918823 0.985580 4.592379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 3.327561 4.210284 3.641062 2.148263 2.483995 8 H 3.003658 3.959268 3.096367 2.148263 2.790944 9 C 2.827019 3.870546 2.461625 2.514809 3.463607 10 H 3.870547 4.925447 3.450187 3.444314 4.322095 11 H 2.569607 3.581719 1.852819 2.732978 3.791962 12 C 3.109335 3.944429 2.878333 2.948875 3.717379 13 H 2.760526 3.392682 2.845417 2.613022 3.176770 14 C 4.371455 5.154368 3.981864 4.303765 5.051401 15 H 4.989684 5.861366 4.447866 4.912254 5.743131 16 H 4.951447 5.586721 4.652321 4.940947 5.570061 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 2.708485 2.845902 3.744306 2.272510 3.067328 14 C 3.727598 3.815302 4.569911 2.509019 2.640315 15 H 4.077159 4.203142 4.739981 2.691159 2.432624 16 H 4.569911 4.558768 5.492083 3.490808 3.691218 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 1.853294 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 -1.728638 -1.097432 0.410936 2 1 0 -2.356234 -1.945147 0.230932 3 1 0 -1.107556 -1.066854 1.281695 4 6 0 -1.720389 -0.062491 -0.463934 5 1 0 -2.341473 -0.093068 -1.334692 6 6 0 -0.817117 1.157583 -0.204865 7 1 0 -0.524915 1.589809 -1.139049 8 1 0 -1.353346 1.882425 0.371297 9 6 0 0.437372 0.712347 0.569488 10 1 0 1.064970 1.560061 0.749491 11 1 0 0.145170 0.280122 1.503672 12 6 0 1.209141 -0.330884 -0.259754 13 1 0 0.682172 -0.978814 -0.928627 14 6 0 2.555725 -0.428295 -0.142333 15 1 0 3.082694 0.219635 0.526540 16 1 0 3.091954 -1.153137 -0.718495 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6790849 2.1742032 1.8779982 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 221.3621124409 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= 9.04D-03 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4723301. 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) = -231.675096668 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0022 ********************************************************************** 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 -- -11.17884 -11.17084 -11.16672 -11.16488 -11.16043 Alpha occ. eigenvalues -- -11.15424 -1.10031 -1.03291 -0.96677 -0.87000 Alpha occ. eigenvalues -- -0.76605 -0.73921 -0.66760 -0.61970 -0.61121 Alpha occ. eigenvalues -- -0.58812 -0.55641 -0.52136 -0.49918 -0.47494 Alpha occ. eigenvalues -- -0.46744 -0.35938 -0.34292 Alpha virt. eigenvalues -- 0.16963 0.19204 0.28233 0.29255 0.30881 Alpha virt. eigenvalues -- 0.32217 0.33389 0.36652 0.37389 0.38662 Alpha virt. eigenvalues -- 0.39352 0.41456 0.43354 0.50307 0.51244 Alpha virt. eigenvalues -- 0.56924 0.59192 0.87829 0.90542 0.93931 Alpha virt. eigenvalues -- 0.96916 0.99329 1.00643 1.02426 1.05431 Alpha virt. eigenvalues -- 1.06356 1.08397 1.10198 1.11658 1.15789 Alpha virt. eigenvalues -- 1.18485 1.19448 1.32078 1.33733 1.34475 Alpha virt. eigenvalues -- 1.37190 1.38471 1.39636 1.42265 1.44066 Alpha virt. eigenvalues -- 1.45821 1.53240 1.56625 1.65571 1.68649 Alpha virt. eigenvalues -- 1.75507 1.82816 2.01404 2.06215 2.25907 Alpha virt. eigenvalues -- 2.54596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.246404 0.394909 0.399760 0.530115 -0.040138 -0.086698 2 H 0.394909 0.457801 -0.018291 -0.049270 -0.001496 0.002506 3 H 0.399760 -0.018291 0.456248 -0.053325 0.001851 -0.002394 4 C 0.530115 -0.049270 -0.053325 5.310649 0.403109 0.271476 5 H -0.040138 -0.001496 0.001851 0.403109 0.440613 -0.030359 6 C -0.086698 0.002506 -0.002394 0.271476 -0.030359 5.444440 7 H 0.002863 -0.000041 0.000042 -0.046089 -0.001650 0.384755 8 H -0.000339 -0.000061 0.000204 -0.043130 0.000631 0.387660 9 C -0.016261 0.000147 -0.002967 -0.081174 0.001981 0.254753 10 H 0.000221 -0.000001 0.000139 0.003764 -0.000026 -0.038675 11 H -0.001958 0.000030 0.001291 -0.003345 -0.000020 -0.045667 12 C -0.005358 -0.000046 -0.000198 -0.007439 0.000017 -0.090493 13 H 0.002169 0.000058 -0.000110 0.003627 -0.000099 -0.003959 14 C 0.000189 0.000001 0.000018 0.000253 0.000002 0.002510 15 H -0.000005 0.000000 -0.000003 -0.000005 0.000000 0.000015 16 H 0.000001 0.000000 0.000000 0.000001 0.000000 -0.000076 7 8 9 10 11 12 1 C 0.002863 -0.000339 -0.016261 0.000221 -0.001958 -0.005358 2 H -0.000041 -0.000061 0.000147 -0.000001 0.000030 -0.000046 3 H 0.000042 0.000204 -0.002967 0.000139 0.001291 -0.000198 4 C -0.046089 -0.043130 -0.081174 0.003764 -0.003345 -0.007439 5 H -0.001650 0.000631 0.001981 -0.000026 -0.000020 0.000017 6 C 0.384755 0.387660 0.254753 -0.038675 -0.045667 -0.090493 7 H 0.498253 -0.022929 -0.042323 -0.001807 0.003367 0.000158 8 H -0.022929 0.483816 -0.041410 -0.000969 -0.001582 0.003912 9 C -0.042323 -0.041410 5.453830 0.395478 0.384804 0.275078 10 H -0.001807 -0.000969 0.395478 0.476695 -0.023027 -0.043655 11 H 0.003367 -0.001582 0.384804 -0.023027 0.507014 -0.049710 12 C 0.000158 0.003912 0.275078 -0.043655 -0.049710 5.307765 13 H 0.000344 0.000078 -0.030402 0.001536 0.001053 0.395350 14 C 0.000115 -0.000039 -0.085258 0.000018 -0.001370 0.535285 15 H 0.000012 0.000000 -0.001287 0.001540 0.000305 -0.054493 16 H -0.000004 0.000000 0.002648 0.000059 -0.000063 -0.051315 13 14 15 16 1 C 0.002169 0.000189 -0.000005 0.000001 2 H 0.000058 0.000001 0.000000 0.000000 3 H -0.000110 0.000018 -0.000003 0.000000 4 C 0.003627 0.000253 -0.000005 0.000001 5 H -0.000099 0.000002 0.000000 0.000000 6 C -0.003959 0.002510 0.000015 -0.000076 7 H 0.000344 0.000115 0.000012 -0.000004 8 H 0.000078 -0.000039 0.000000 0.000000 9 C -0.030402 -0.085258 -0.001287 0.002648 10 H 0.001536 0.000018 0.001540 0.000059 11 H 0.001053 -0.001370 0.000305 -0.000063 12 C 0.395350 0.535285 -0.054493 -0.051315 13 H 0.423514 -0.036997 0.001866 -0.001199 14 C -0.036997 5.220818 0.399923 0.394761 15 H 0.001866 0.399923 0.468546 -0.019259 16 H -0.001199 0.394761 -0.019259 0.466604 Mulliken charges: 1 1 C -0.425873 2 H 0.213755 3 H 0.217735 4 C -0.239216 5 H 0.225584 6 C -0.449795 7 H 0.224934 8 H 0.234157 9 C -0.467636 10 H 0.228709 11 H 0.228878 12 C -0.214858 13 H 0.243170 14 C -0.430228 15 H 0.202845 16 H 0.207841 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005617 4 C -0.013633 6 C 0.009296 9 C -0.010049 12 C 0.028312 14 C -0.019543 Electronic spatial extent (au): = 708.9068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3259 Y= 0.3380 Z= -0.0369 Tot= 0.4709 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7972 YY= -38.3389 ZZ= -38.5662 XY= 0.7124 XZ= 1.6602 YZ= 0.9657 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8965 YY= 0.5619 ZZ= 0.3346 XY= 0.7124 XZ= 1.6602 YZ= 0.9657 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0736 YYY= 1.1771 ZZZ= 0.1773 XYY= -2.4829 XXY= -2.5708 XXZ= -3.3743 XZZ= -2.5026 YZZ= -0.2301 YYZ= -0.1953 XYZ= 3.3274 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -660.5498 YYYY= -209.9311 ZZZZ= -103.2301 XXXY= 3.4205 XXXZ= 16.9380 YYYX= 6.3634 YYYZ= 3.2251 ZZZX= 4.8900 ZZZY= -0.5328 XXYY= -137.1898 XXZZ= -128.7305 YYZZ= -51.8515 XXYZ= 10.2112 YYXZ= -3.7271 ZZXY= -1.2064 N-N= 2.213621124409D+02 E-N=-9.808733446720D+02 KE= 2.311578666231D+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 0.033062080 0.036967868 -0.017688700 2 1 -0.003326983 -0.003781252 0.000604823 3 1 0.002315618 -0.009619300 -0.000763947 4 6 -0.038792809 -0.031322205 0.010680787 5 1 0.002196659 0.002564376 -0.001843279 6 6 0.005293582 -0.022729684 0.005007607 7 1 0.006065811 0.008142210 0.000573460 8 1 -0.002497817 0.005285543 -0.010542048 9 6 0.026986349 -0.005205795 0.008529490 10 1 -0.006176422 0.006934434 0.002529476 11 1 -0.009275371 -0.000202566 -0.001035625 12 6 -0.032348335 0.028535678 0.043056606 13 1 -0.001338526 -0.000218233 -0.003560027 14 6 0.021558684 -0.018873852 -0.045686875 15 1 -0.001378184 0.001525025 0.005470145 16 1 -0.002344337 0.001997753 0.004668108 ------------------------------------------------------------------- Cartesian Forces: Max 0.045686875 RMS 0.017103133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042940160 RMS 0.012070513 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 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.41776414D-02 EMin= 2.36824060D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.896 Iteration 1 RMS(Cart)= 0.24180355 RMS(Int)= 0.01265129 Iteration 2 RMS(Cart)= 0.01985615 RMS(Int)= 0.00071260 Iteration 3 RMS(Cart)= 0.00028038 RMS(Int)= 0.00069095 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00069095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00192 0.00000 0.00423 0.00423 2.02624 R2 2.02201 -0.00306 0.00000 -0.00674 -0.00674 2.01527 R3 2.56096 -0.03988 0.00000 -0.06231 -0.06231 2.49865 R4 2.02201 0.00256 0.00000 0.00563 0.00563 2.02764 R5 2.91018 0.00417 0.00000 0.01169 0.01169 2.92187 R6 2.02201 0.00989 0.00000 0.02180 0.02180 2.04381 R7 2.02201 0.01140 0.00000 0.02512 0.02512 2.04713 R8 2.91018 0.01270 0.00000 0.03563 0.03563 2.94581 R9 2.02201 0.00917 0.00000 0.02021 0.02021 2.04222 R10 2.02201 0.00699 0.00000 0.01541 0.01541 2.03741 R11 2.91018 -0.00829 0.00000 -0.02326 -0.02326 2.88692 R12 2.02201 -0.00066 0.00000 -0.00146 -0.00146 2.02054 R13 2.56096 -0.04222 0.00000 -0.06595 -0.06595 2.49500 R14 2.02201 0.00244 0.00000 0.00539 0.00539 2.02739 R15 2.02201 0.00210 0.00000 0.00464 0.00464 2.02664 A1 2.09440 -0.00949 0.00000 -0.04377 -0.04379 2.05061 A2 2.09440 -0.00012 0.00000 -0.00053 -0.00054 2.09385 A3 2.09440 0.00960 0.00000 0.04430 0.04429 2.13869 A4 2.09440 -0.01603 0.00000 -0.05347 -0.05375 2.04065 A5 2.09440 0.03762 0.00000 0.13259 0.13232 2.22671 A6 2.09440 -0.02159 0.00000 -0.07912 -0.07939 2.01500 A7 1.91063 -0.01078 0.00000 -0.02794 -0.02834 1.88230 A8 1.91063 -0.01475 0.00000 -0.04830 -0.05068 1.85995 A9 1.91063 0.04294 0.00000 0.16421 0.16344 2.07407 A10 1.91063 0.00385 0.00000 -0.02855 -0.03095 1.87969 A11 1.91063 -0.01330 0.00000 -0.04577 -0.04657 1.86406 A12 1.91063 -0.00796 0.00000 -0.01364 -0.01436 1.89628 A13 1.91063 -0.00433 0.00000 -0.02121 -0.02034 1.89030 A14 1.91063 -0.00261 0.00000 0.00933 0.00747 1.91811 A15 1.91063 0.01774 0.00000 0.07121 0.07034 1.98098 A16 1.91063 -0.00036 0.00000 -0.02990 -0.03004 1.88060 A17 1.91063 -0.00807 0.00000 -0.04292 -0.04238 1.86825 A18 1.91063 -0.00237 0.00000 0.01348 0.01147 1.92210 A19 2.09440 -0.01009 0.00000 -0.03964 -0.03964 2.05476 A20 2.09440 0.01274 0.00000 0.04490 0.04490 2.13930 A21 2.09440 -0.00264 0.00000 -0.00526 -0.00526 2.08913 A22 2.09440 0.00366 0.00000 0.01690 0.01690 2.11130 A23 2.09440 0.00341 0.00000 0.01572 0.01572 2.11011 A24 2.09440 -0.00707 0.00000 -0.03262 -0.03262 2.06178 D1 0.00000 0.00052 0.00000 0.01308 0.01325 0.01326 D2 -3.14159 -0.00184 0.00000 -0.03248 -0.03265 3.10895 D3 -3.14159 0.00116 0.00000 0.02245 0.02262 -3.11897 D4 0.00000 -0.00120 0.00000 -0.02311 -0.02328 -0.02327 D5 2.61799 0.00720 0.00000 0.08969 0.08926 2.70725 D6 -1.57080 -0.00372 0.00000 0.00804 0.00904 -1.56176 D7 0.52360 0.00380 0.00000 0.06230 0.06138 0.58498 D8 -0.52360 0.00484 0.00000 0.04413 0.04394 -0.47966 D9 1.57080 -0.00607 0.00000 -0.03753 -0.03629 1.53451 D10 -2.61799 0.00144 0.00000 0.01674 0.01605 -2.60194 D11 3.14159 0.00252 0.00000 0.03327 0.03241 -3.10919 D12 -1.04720 -0.00217 0.00000 -0.01062 -0.01177 -1.05897 D13 1.04720 0.00419 0.00000 0.05522 0.05479 1.10198 D14 1.04720 -0.00242 0.00000 -0.00504 -0.00463 1.04257 D15 3.14159 -0.00711 0.00000 -0.04893 -0.04881 3.09279 D16 -1.04720 -0.00075 0.00000 0.01691 0.01775 -1.02945 D17 -1.04720 0.00588 0.00000 0.06632 0.06663 -0.98056 D18 1.04720 0.00119 0.00000 0.02243 0.02246 1.06966 D19 -3.14159 0.00755 0.00000 0.08826 0.08901 -3.05258 D20 -0.52360 -0.00230 0.00000 -0.03466 -0.03538 -0.55898 D21 2.61799 -0.00228 0.00000 -0.03414 -0.03487 2.58313 D22 -2.61799 -0.00292 0.00000 -0.02601 -0.02563 -2.64363 D23 0.52360 -0.00289 0.00000 -0.02548 -0.02512 0.49848 D24 1.57080 0.00391 0.00000 0.02864 0.02899 1.59979 D25 -1.57080 0.00394 0.00000 0.02916 0.02951 -1.54129 D26 0.00000 -0.00004 0.00000 -0.00071 -0.00071 -0.00071 D27 -3.14159 -0.00009 0.00000 -0.00142 -0.00142 3.14017 D28 3.14159 -0.00002 0.00000 -0.00019 -0.00019 3.14141 D29 0.00000 -0.00007 0.00000 -0.00090 -0.00090 -0.00090 Item Value Threshold Converged? Maximum Force 0.042940 0.000450 NO RMS Force 0.012071 0.000300 NO Maximum Displacement 0.889493 0.001800 NO RMS Displacement 0.243018 0.001200 NO Predicted change in Energy=-1.917866D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.759662 -1.267864 -0.185197 2 1 0 -1.227511 -2.131717 -0.531991 3 1 0 -2.732021 -1.420601 0.225257 4 6 0 -1.210079 -0.069413 -0.285024 5 1 0 -0.236014 -0.017360 -0.731989 6 6 0 -1.829609 1.288659 0.118102 7 1 0 -1.019202 1.973953 0.326274 8 1 0 -2.357683 1.657927 -0.752704 9 6 0 -2.791107 1.342132 1.343944 10 1 0 -3.147155 2.356747 1.452065 11 1 0 -3.646828 0.710600 1.166964 12 6 0 -2.119617 0.960410 2.661983 13 1 0 -1.331646 0.238471 2.628089 14 6 0 -2.476832 1.484951 3.819757 15 1 0 -3.264577 2.211004 3.877311 16 1 0 -1.987677 1.196380 4.729489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072237 0.000000 3 H 1.066435 1.828294 0.000000 4 C 1.322229 2.077112 2.098190 0.000000 5 H 2.045542 2.343836 3.019181 1.072981 0.000000 6 C 2.575401 3.533286 2.857607 1.546185 2.228875 7 H 3.364411 4.199588 3.803545 2.141370 2.387181 8 H 3.039728 3.960733 3.251749 2.125894 2.703423 9 C 3.195971 4.246362 2.981216 2.673135 3.561772 10 H 4.212311 5.269518 3.993214 3.557527 4.345252 11 H 3.050254 4.101013 2.503139 2.941842 3.971095 12 C 3.633346 4.534156 3.461486 3.251560 4.002879 13 H 3.219754 3.951549 3.238390 2.931859 3.543442 14 C 4.912432 5.794723 4.629016 4.568364 5.291182 15 H 5.556192 6.515429 5.177806 5.171683 5.948399 16 H 5.502602 6.271942 5.262200 5.229937 5.862528 6 7 8 9 10 6 C 0.000000 7 H 1.081538 0.000000 8 H 1.083293 1.748027 0.000000 9 C 1.558854 2.138808 2.164143 0.000000 10 H 2.157822 2.437646 2.443895 1.080696 0.000000 11 H 2.176361 3.034343 2.498889 1.078152 1.743776 12 C 2.581314 2.773755 3.493321 1.527690 2.114117 13 H 2.766025 2.899633 3.807541 2.235425 3.027573 14 C 3.762935 3.816836 4.577283 2.499764 2.610618 15 H 4.128136 4.208060 4.750305 2.719754 2.432458 16 H 4.615018 4.575027 5.514016 3.482623 3.665017 11 12 13 14 15 11 H 0.000000 12 C 2.151711 0.000000 13 H 2.778104 1.069226 0.000000 14 C 3.000970 1.320299 2.070082 0.000000 15 H 3.121428 2.086131 3.031117 1.072850 0.000000 16 H 3.959842 2.085108 2.400802 1.072454 1.840147 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 -2.161205 -0.975769 0.349679 2 1 0 -2.975356 -1.618262 0.077553 3 1 0 -1.653553 -1.184739 1.263957 4 6 0 -1.828246 0.036263 -0.433406 5 1 0 -2.413521 0.176125 -1.321764 6 6 0 -0.720541 1.088329 -0.195005 7 1 0 -0.416405 1.473651 -1.158723 8 1 0 -1.179633 1.901111 0.354671 9 6 0 0.579731 0.655830 0.548140 10 1 0 1.216641 1.522892 0.650381 11 1 0 0.337340 0.307335 1.539205 12 6 0 1.384725 -0.405328 -0.200034 13 1 0 0.845297 -1.111572 -0.794578 14 6 0 2.701566 -0.475412 -0.135179 15 1 0 3.263163 0.222744 0.454900 16 1 0 3.239840 -1.232755 -0.670764 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4197798 1.8229736 1.6278604 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 216.0263600315 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= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999475 -0.001761 0.008078 0.031340 Ang= -3.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722975. 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) = -231.684989470 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0021 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 0.005160991 0.012092868 -0.000624373 2 1 -0.001871222 -0.002204133 0.000183113 3 1 -0.004408161 -0.002144460 0.002983826 4 6 -0.010680984 -0.000005003 0.008528182 5 1 0.002408030 0.004773608 -0.000133903 6 6 0.004684157 -0.008206921 0.001668082 7 1 0.002111332 0.001781649 -0.002375621 8 1 -0.000853420 0.003655646 -0.001026408 9 6 0.012192257 -0.008606733 0.000634823 10 1 -0.002845657 0.001996245 -0.003769285 11 1 -0.003477074 -0.004035463 -0.000706596 12 6 -0.006780038 0.006411172 -0.000576863 13 1 0.001800627 -0.003819523 -0.002752851 14 6 0.004640565 -0.004536814 -0.007301140 15 1 -0.000230393 0.001415401 0.003303978 16 1 -0.001851010 0.001432462 0.001965036 ------------------------------------------------------------------- Cartesian Forces: Max 0.012192257 RMS 0.004697852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019028643 RMS 0.004604701 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= -9.89D-03 DEPred=-1.92D-02 R= 5.16D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 5.0454D-01 1.0916D+00 Trust test= 5.16D-01 RLast= 3.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00243 0.01237 0.01248 Eigenvalues --- 0.02679 0.02681 0.02681 0.02683 0.03370 Eigenvalues --- 0.03957 0.05274 0.05438 0.09382 0.10164 Eigenvalues --- 0.12862 0.13426 0.15261 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16070 0.21237 0.22005 Eigenvalues --- 0.22030 0.26191 0.28328 0.28519 0.35922 Eigenvalues --- 0.36499 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40187 Eigenvalues --- 0.52123 0.54108 RFO step: Lambda=-4.28270714D-03 EMin= 2.36375885D-03 Quartic linear search produced a step of -0.22442. Iteration 1 RMS(Cart)= 0.14007261 RMS(Int)= 0.00484636 Iteration 2 RMS(Cart)= 0.00748603 RMS(Int)= 0.00018007 Iteration 3 RMS(Cart)= 0.00002641 RMS(Int)= 0.00017904 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02624 0.00079 -0.00095 0.00329 0.00234 2.02858 R2 2.01527 0.00547 0.00151 0.00865 0.01016 2.02543 R3 2.49865 -0.00636 0.01398 -0.03433 -0.02035 2.47830 R4 2.02764 0.00247 -0.00126 0.00732 0.00606 2.03370 R5 2.92187 -0.01760 -0.00262 -0.04282 -0.04544 2.87642 R6 2.04381 0.00225 -0.00489 0.01323 0.00834 2.05215 R7 2.04713 0.00249 -0.00564 0.01502 0.00938 2.05651 R8 2.94581 -0.00970 -0.00800 -0.01244 -0.02043 2.92537 R9 2.04222 0.00243 -0.00454 0.01298 0.00844 2.05066 R10 2.03741 0.00524 -0.00346 0.01688 0.01342 2.05083 R11 2.88692 -0.00592 0.00522 -0.02477 -0.01955 2.86736 R12 2.02054 0.00399 0.00033 0.00767 0.00800 2.02854 R13 2.49500 -0.00315 0.01480 -0.03121 -0.01641 2.47860 R14 2.02739 0.00130 -0.00121 0.00481 0.00360 2.03099 R15 2.02664 0.00044 -0.00104 0.00273 0.00169 2.02833 A1 2.05061 -0.00271 0.00983 -0.02786 -0.01809 2.03252 A2 2.09385 0.00290 0.00012 0.01356 0.01363 2.10748 A3 2.13869 -0.00018 -0.00994 0.01444 0.00445 2.14314 A4 2.04065 0.00849 0.01206 0.01626 0.02801 2.06866 A5 2.22671 -0.00733 -0.02969 0.02370 -0.00630 2.22041 A6 2.01500 -0.00115 0.01782 -0.03842 -0.02091 1.99410 A7 1.88230 0.00432 0.00636 0.00107 0.00783 1.89013 A8 1.85995 0.00779 0.01137 0.00430 0.01582 1.87577 A9 2.07407 -0.01903 -0.03668 -0.01053 -0.04704 2.02703 A10 1.87969 -0.00361 0.00695 -0.00726 0.00007 1.87975 A11 1.86406 0.00795 0.01045 0.01786 0.02861 1.89267 A12 1.89628 0.00329 0.00322 -0.00584 -0.00262 1.89366 A13 1.89030 -0.00120 0.00456 -0.01065 -0.00625 1.88405 A14 1.91811 0.00209 -0.00168 -0.00419 -0.00567 1.91243 A15 1.98098 -0.00536 -0.01579 0.00456 -0.01116 1.96981 A16 1.88060 -0.00094 0.00674 -0.00526 0.00154 1.88213 A17 1.86825 0.00523 0.00951 0.02592 0.03537 1.90362 A18 1.92210 0.00040 -0.00257 -0.01016 -0.01246 1.90965 A19 2.05476 -0.00548 0.00890 -0.03676 -0.02789 2.02687 A20 2.13930 0.00528 -0.01008 0.03480 0.02470 2.16400 A21 2.08913 0.00020 0.00118 0.00195 0.00311 2.09224 A22 2.11130 0.00247 -0.00379 0.01752 0.01373 2.12503 A23 2.11011 0.00180 -0.00353 0.01392 0.01040 2.12051 A24 2.06178 -0.00427 0.00732 -0.03144 -0.02412 2.03765 D1 0.01326 -0.00047 -0.00297 -0.02804 -0.03143 -0.01817 D2 3.10895 -0.00013 0.00733 0.01362 0.02135 3.13030 D3 -3.11897 -0.00118 -0.00508 -0.04611 -0.05160 3.11262 D4 -0.02327 -0.00084 0.00522 -0.00445 0.00118 -0.02210 D5 2.70725 -0.00126 -0.02003 -0.13851 -0.15819 2.54907 D6 -1.56176 0.00053 -0.00203 -0.14424 -0.14615 -1.70791 D7 0.58498 -0.00198 -0.01377 -0.15594 -0.16935 0.41563 D8 -0.47966 -0.00070 -0.00986 -0.09617 -0.10624 -0.58590 D9 1.53451 0.00109 0.00814 -0.10190 -0.09420 1.44031 D10 -2.60194 -0.00142 -0.00360 -0.11360 -0.11740 -2.71934 D11 -3.10919 0.00099 -0.00727 -0.01737 -0.02467 -3.13386 D12 -1.05897 0.00033 0.00264 -0.03221 -0.02955 -1.08852 D13 1.10198 -0.00144 -0.01230 -0.04542 -0.05781 1.04418 D14 1.04257 0.00190 0.00104 -0.02640 -0.02534 1.01723 D15 3.09279 0.00124 0.01095 -0.04125 -0.03022 3.06257 D16 -1.02945 -0.00054 -0.00398 -0.05446 -0.05847 -1.08792 D17 -0.98056 0.00032 -0.01495 -0.02433 -0.03928 -1.01984 D18 1.06966 -0.00034 -0.00504 -0.03918 -0.04416 1.02550 D19 -3.05258 -0.00212 -0.01998 -0.05239 -0.07241 -3.12499 D20 -0.55898 -0.00102 0.00794 -0.07347 -0.06539 -0.62438 D21 2.58313 -0.00073 0.00782 -0.06048 -0.05260 2.53052 D22 -2.64363 0.00016 0.00575 -0.08039 -0.07468 -2.71831 D23 0.49848 0.00044 0.00564 -0.06740 -0.06189 0.43659 D24 1.59979 -0.00189 -0.00651 -0.08343 -0.08990 1.50989 D25 -1.54129 -0.00160 -0.00662 -0.07044 -0.07711 -1.61840 D26 -0.00071 -0.00055 0.00016 -0.01678 -0.01669 -0.01740 D27 3.14017 -0.00052 0.00032 -0.01598 -0.01573 3.12444 D28 3.14141 -0.00026 0.00004 -0.00354 -0.00343 3.13797 D29 -0.00090 -0.00023 0.00020 -0.00274 -0.00247 -0.00337 Item Value Threshold Converged? Maximum Force 0.019029 0.000450 NO RMS Force 0.004605 0.000300 NO Maximum Displacement 0.600405 0.001800 NO RMS Displacement 0.142855 0.001200 NO Predicted change in Energy=-2.389265D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.731882 -1.198672 0.003094 2 1 0 -1.226388 -2.094184 -0.304939 3 1 0 -2.648515 -1.329420 0.542977 4 6 0 -1.229320 -0.018009 -0.267824 5 1 0 -0.290232 0.033084 -0.790970 6 6 0 -1.823784 1.338420 0.083774 7 1 0 -1.008139 2.024541 0.291729 8 1 0 -2.347284 1.704098 -0.797436 9 6 0 -2.802890 1.363921 1.282578 10 1 0 -3.149164 2.384445 1.409869 11 1 0 -3.666293 0.745206 1.060083 12 6 0 -2.164115 0.892247 2.575566 13 1 0 -1.445359 0.099955 2.486266 14 6 0 -2.452429 1.382715 3.757368 15 1 0 -3.164624 2.178023 3.881317 16 1 0 -1.986799 1.007906 4.648872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073476 0.000000 3 H 1.071814 1.823807 0.000000 4 C 1.311461 2.076509 2.095546 0.000000 5 H 2.055752 2.374423 3.032710 1.076187 0.000000 6 C 2.540037 3.505816 2.829915 1.522138 2.195645 7 H 3.316054 4.167438 3.742060 2.129326 2.377715 8 H 3.073376 3.990728 3.330117 2.120373 2.650243 9 C 3.057944 4.118745 2.797307 2.605686 3.519116 10 H 4.102003 5.166793 3.846420 3.503176 4.306516 11 H 2.939019 3.984791 2.367983 2.878310 3.915521 12 C 3.343109 4.253870 3.049896 3.128462 3.947552 13 H 2.816855 3.557109 2.695750 2.765068 3.475495 14 C 4.612734 5.485831 4.210278 4.433982 5.213826 15 H 5.338111 6.287548 4.869604 5.077729 5.890090 16 H 5.149488 5.894186 4.770675 5.079387 5.781047 6 7 8 9 10 6 C 0.000000 7 H 1.085949 0.000000 8 H 1.088257 1.755640 0.000000 9 C 1.548041 2.153911 2.156329 0.000000 10 H 2.146936 2.442081 2.445011 1.085163 0.000000 11 H 2.167930 3.048417 2.471768 1.085254 1.754103 12 C 2.554198 2.798979 3.474161 1.517343 2.134438 13 H 2.729280 2.951472 3.764232 2.211191 3.046388 14 C 3.727258 3.809011 4.567339 2.499553 2.645686 15 H 4.113894 4.190361 4.773194 2.747191 2.480102 16 H 4.579950 4.579958 5.502445 3.482053 3.706359 11 12 13 14 15 11 H 0.000000 12 C 2.138889 0.000000 13 H 2.717148 1.073458 0.000000 14 C 3.025761 1.311617 2.067695 0.000000 15 H 3.203747 2.087876 3.036512 1.074756 0.000000 16 H 3.971035 2.084086 2.407155 1.073347 1.829095 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 -1.937500 -1.066974 0.327897 2 1 0 -2.712617 -1.775316 0.104747 3 1 0 -1.297225 -1.304255 1.154051 4 6 0 -1.793315 0.018701 -0.393526 5 1 0 -2.458581 0.175492 -1.224801 6 6 0 -0.761564 1.121261 -0.201809 7 1 0 -0.489258 1.507129 -1.179685 8 1 0 -1.242710 1.926759 0.349528 9 6 0 0.534046 0.720613 0.544720 10 1 0 1.165967 1.600118 0.613452 11 1 0 0.289666 0.407096 1.554552 12 6 0 1.299679 -0.386413 -0.155730 13 1 0 0.706220 -1.137259 -0.641886 14 6 0 2.608336 -0.471139 -0.179720 15 1 0 3.231604 0.265189 0.294052 16 1 0 3.108837 -1.281244 -0.675000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9998263 2.0118528 1.7347495 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 219.1861293562 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= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 0.001866 -0.006988 -0.012734 Ang= 1.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723119. 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) = -231.687713127 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0017 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 -0.001798581 -0.005135022 0.000834954 2 1 -0.001037545 -0.000733821 0.000208950 3 1 -0.001216284 -0.000525421 0.000016460 4 6 0.003409890 0.007988463 0.001996079 5 1 -0.000712638 0.000329164 -0.002053428 6 6 0.000169880 -0.003023052 0.000367555 7 1 -0.000972096 0.000234853 -0.001043381 8 1 0.001634580 0.002386560 0.000714307 9 6 0.003718034 -0.002584349 -0.000195314 10 1 -0.002238084 -0.001417009 -0.000215034 11 1 -0.000393770 0.000001298 -0.000861111 12 6 0.000554203 -0.000220992 -0.006019077 13 1 -0.000421569 -0.000588902 -0.000352578 14 6 -0.000295483 0.002449733 0.004779257 15 1 0.000080787 0.000186257 0.001195550 16 1 -0.000481325 0.000652239 0.000626813 ------------------------------------------------------------------- Cartesian Forces: Max 0.007988463 RMS 0.002214672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007528496 RMS 0.001593149 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 1 2 3 DE= -2.72D-03 DEPred=-2.39D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 8.4853D-01 1.2581D+00 Trust test= 1.14D+00 RLast= 4.19D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00238 0.00285 0.01257 0.01332 Eigenvalues --- 0.02678 0.02681 0.02682 0.02733 0.03584 Eigenvalues --- 0.04035 0.05294 0.05469 0.09249 0.09762 Eigenvalues --- 0.12921 0.13323 0.15097 0.15999 0.16000 Eigenvalues --- 0.16000 0.16053 0.16172 0.21411 0.22011 Eigenvalues --- 0.22323 0.26029 0.28163 0.28520 0.30942 Eigenvalues --- 0.36902 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37328 0.37417 Eigenvalues --- 0.53961 0.60661 RFO step: Lambda=-2.45338481D-03 EMin= 2.10749670D-03 Quartic linear search produced a step of -0.00416. Iteration 1 RMS(Cart)= 0.11544096 RMS(Int)= 0.00380582 Iteration 2 RMS(Cart)= 0.00756349 RMS(Int)= 0.00016796 Iteration 3 RMS(Cart)= 0.00002654 RMS(Int)= 0.00016709 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02858 0.00006 -0.00001 0.00088 0.00087 2.02945 R2 2.02543 0.00111 -0.00004 0.00579 0.00575 2.03119 R3 2.47830 0.00753 0.00008 0.00680 0.00688 2.48519 R4 2.03370 0.00039 -0.00003 0.00282 0.00280 2.03649 R5 2.87642 -0.00247 0.00019 -0.02156 -0.02137 2.85506 R6 2.05215 -0.00078 -0.00003 0.00063 0.00060 2.05274 R7 2.05651 -0.00056 -0.00004 0.00151 0.00147 2.05798 R8 2.92537 -0.00116 0.00008 -0.00965 -0.00957 2.91581 R9 2.05066 -0.00064 -0.00004 0.00100 0.00097 2.05163 R10 2.05083 0.00049 -0.00006 0.00531 0.00525 2.05609 R11 2.86736 -0.00081 0.00008 -0.00863 -0.00855 2.85881 R12 2.02854 0.00018 -0.00003 0.00283 0.00280 2.03134 R13 2.47860 0.00733 0.00007 0.00762 0.00769 2.48628 R14 2.03099 0.00022 -0.00001 0.00166 0.00165 2.03264 R15 2.02833 0.00008 -0.00001 0.00074 0.00073 2.02906 A1 2.03252 -0.00111 0.00008 -0.01226 -0.01224 2.02028 A2 2.10748 0.00141 -0.00006 0.01227 0.01215 2.11963 A3 2.14314 -0.00029 -0.00002 0.00018 0.00010 2.14324 A4 2.06866 0.00148 -0.00012 0.01469 0.01384 2.08250 A5 2.22041 -0.00237 0.00003 -0.01077 -0.01146 2.20895 A6 1.99410 0.00090 0.00009 -0.00353 -0.00415 1.98994 A7 1.89013 0.00154 -0.00003 0.01720 0.01723 1.90736 A8 1.87577 0.00084 -0.00007 0.00678 0.00664 1.88241 A9 2.02703 -0.00241 0.00020 -0.01916 -0.01894 2.00809 A10 1.87975 -0.00148 0.00000 -0.01989 -0.01989 1.85986 A11 1.89267 0.00082 -0.00012 0.01533 0.01529 1.90796 A12 1.89366 0.00067 0.00001 -0.00132 -0.00132 1.89234 A13 1.88405 0.00053 0.00003 -0.00159 -0.00158 1.88247 A14 1.91243 -0.00063 0.00002 -0.00100 -0.00103 1.91141 A15 1.96981 0.00052 0.00005 0.00289 0.00292 1.97273 A16 1.88213 -0.00075 -0.00001 -0.01471 -0.01472 1.86741 A17 1.90362 -0.00081 -0.00015 0.00183 0.00169 1.90532 A18 1.90965 0.00107 0.00005 0.01147 0.01151 1.92116 A19 2.02687 -0.00089 0.00012 -0.01307 -0.01297 2.01390 A20 2.16400 0.00094 -0.00010 0.01172 0.01161 2.17561 A21 2.09224 -0.00004 -0.00001 0.00145 0.00143 2.09367 A22 2.12503 0.00092 -0.00006 0.00960 0.00955 2.13457 A23 2.12051 0.00057 -0.00004 0.00659 0.00655 2.12706 A24 2.03765 -0.00150 0.00010 -0.01620 -0.01610 2.02155 D1 -0.01817 0.00037 0.00013 0.02588 0.02621 0.00804 D2 3.13030 -0.00095 -0.00009 -0.04864 -0.04893 3.08136 D3 3.11262 0.00117 0.00021 0.04669 0.04711 -3.12346 D4 -0.02210 -0.00015 0.00000 -0.02783 -0.02803 -0.05013 D5 2.54907 0.00085 0.00066 0.00451 0.00498 2.55405 D6 -1.70791 0.00034 0.00061 -0.00644 -0.00597 -1.71387 D7 0.41563 0.00024 0.00070 -0.01582 -0.01526 0.40036 D8 -0.58590 -0.00042 0.00044 -0.06737 -0.06680 -0.65270 D9 1.44031 -0.00093 0.00039 -0.07831 -0.07775 1.36256 D10 -2.71934 -0.00103 0.00049 -0.08769 -0.08704 -2.80639 D11 -3.13386 0.00135 0.00010 0.17559 0.17565 -2.95821 D12 -1.08852 0.00041 0.00012 0.15658 0.15669 -0.93183 D13 1.04418 0.00168 0.00024 0.17257 0.17278 1.21696 D14 1.01723 0.00037 0.00011 0.15429 0.15439 1.17161 D15 3.06257 -0.00058 0.00013 0.13528 0.13542 -3.08520 D16 -1.08792 0.00069 0.00024 0.15127 0.15151 -0.93641 D17 -1.01984 0.00132 0.00016 0.17027 0.17045 -0.84939 D18 1.02550 0.00037 0.00018 0.15127 0.15149 1.17699 D19 -3.12499 0.00164 0.00030 0.16725 0.16758 -2.95741 D20 -0.62438 -0.00044 0.00027 -0.12699 -0.12675 -0.75113 D21 2.53052 -0.00062 0.00022 -0.13531 -0.13510 2.39542 D22 -2.71831 -0.00089 0.00031 -0.12810 -0.12781 -2.84611 D23 0.43659 -0.00107 0.00026 -0.13642 -0.13616 0.30044 D24 1.50989 -0.00012 0.00037 -0.11802 -0.11764 1.39225 D25 -1.61840 -0.00031 0.00032 -0.12634 -0.12598 -1.74438 D26 -0.01740 0.00004 0.00007 -0.00037 -0.00029 -0.01768 D27 3.12444 0.00011 0.00007 0.00228 0.00236 3.12681 D28 3.13797 -0.00015 0.00001 -0.00889 -0.00889 3.12908 D29 -0.00337 -0.00007 0.00001 -0.00623 -0.00624 -0.00961 Item Value Threshold Converged? Maximum Force 0.007528 0.000450 NO RMS Force 0.001593 0.000300 NO Maximum Displacement 0.364278 0.001800 NO RMS Displacement 0.116359 0.001200 NO Predicted change in Energy=-1.663818D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.766000 -1.194741 -0.090128 2 1 0 -1.315904 -2.091256 -0.473553 3 1 0 -2.689130 -1.327302 0.444265 4 6 0 -1.215963 -0.015417 -0.280269 5 1 0 -0.297265 0.054429 -0.839268 6 6 0 -1.782134 1.320299 0.141542 7 1 0 -0.967388 1.986371 0.410816 8 1 0 -2.272307 1.763546 -0.724056 9 6 0 -2.798561 1.262421 1.300984 10 1 0 -3.265660 2.239012 1.383304 11 1 0 -3.586548 0.552439 1.058455 12 6 0 -2.164569 0.901774 2.626353 13 1 0 -1.442240 0.106508 2.590484 14 6 0 -2.444707 1.483696 3.772614 15 1 0 -3.152351 2.290055 3.850061 16 1 0 -1.976493 1.182440 4.690723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073937 0.000000 3 H 1.074857 1.819825 0.000000 4 C 1.315104 2.087212 2.101479 0.000000 5 H 2.068530 2.403193 3.045925 1.077667 0.000000 6 C 2.525739 3.497773 2.814974 1.510831 2.183861 7 H 3.317860 4.186957 3.734427 2.132262 2.396700 8 H 3.067519 3.979567 3.330474 2.116015 2.614412 9 C 3.006496 4.073623 2.729947 2.576402 3.506623 10 H 4.026244 5.099087 3.732664 3.471481 4.303905 11 H 2.772413 3.806835 2.171638 2.781063 3.829980 12 C 3.454490 4.391797 3.163140 3.192106 4.026828 13 H 2.997290 3.772857 2.866496 2.882236 3.616196 14 C 4.749258 5.664311 4.363412 4.492551 5.284295 15 H 5.439749 6.423555 4.989920 5.111206 5.927845 16 H 5.343392 6.150058 4.983880 5.169529 5.888380 6 7 8 9 10 6 C 0.000000 7 H 1.086265 0.000000 8 H 1.089035 1.743674 0.000000 9 C 1.542978 2.160948 2.151477 0.000000 10 H 2.141695 2.508310 2.377768 1.085674 0.000000 11 H 2.164775 3.055421 2.524154 1.088034 1.747291 12 C 2.548668 2.741933 3.461141 1.512817 2.132083 13 H 2.754294 2.917245 3.797494 2.199671 3.054459 14 C 3.694644 3.706324 4.508667 2.506618 2.636906 15 H 4.070754 4.085914 4.687668 2.771100 2.469885 16 H 4.555418 4.470146 5.453900 3.488915 3.703690 11 12 13 14 15 11 H 0.000000 12 C 2.145311 0.000000 13 H 2.672830 1.074939 0.000000 14 C 3.088317 1.315685 2.073408 0.000000 15 H 3.316761 2.097737 3.046128 1.075627 0.000000 16 H 4.022754 2.091834 2.419517 1.073733 1.821035 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 -2.026291 -1.010447 0.291729 2 1 0 -2.857504 -1.658285 0.085012 3 1 0 -1.405461 -1.297396 1.120915 4 6 0 -1.801908 0.068152 -0.426445 5 1 0 -2.470584 0.311848 -1.235673 6 6 0 -0.717525 1.094300 -0.194613 7 1 0 -0.381541 1.483591 -1.151451 8 1 0 -1.159712 1.931671 0.343232 9 6 0 0.500208 0.588499 0.606681 10 1 0 1.109266 1.449179 0.865460 11 1 0 0.161915 0.145757 1.541216 12 6 0 1.344054 -0.403889 -0.162544 13 1 0 0.795362 -1.148911 -0.709694 14 6 0 2.659451 -0.404500 -0.190036 15 1 0 3.245664 0.329545 0.333896 16 1 0 3.214652 -1.139684 -0.741543 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4772134 1.9275328 1.7133861 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 218.9222123535 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= 9.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999635 -0.025755 0.006589 0.004780 Ang= -3.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723189. 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) = -231.688758047 A.U. after 11 cycles NFock= 11 Conv=0.93D-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 -0.001233167 -0.003243732 0.000864000 2 1 0.000494216 0.000517853 0.000483707 3 1 0.001665378 0.000095655 -0.000520038 4 6 0.001970893 0.001123275 -0.004242548 5 1 -0.000278259 -0.001948619 0.000687044 6 6 -0.001269247 0.001060221 0.001298858 7 1 -0.000873711 -0.000668020 0.000873818 8 1 0.001023144 0.000150579 0.000264491 9 6 -0.002492458 0.004239398 0.000500325 10 1 -0.001366728 -0.001171449 0.001060578 11 1 0.001687714 0.001237897 0.000445449 12 6 0.000688804 -0.001333801 -0.002269941 13 1 -0.000533602 -0.000840705 0.000609659 14 6 0.000120385 0.001645918 0.001190375 15 1 -0.000061745 -0.000614304 -0.000774381 16 1 0.000458384 -0.000250167 -0.000471395 ------------------------------------------------------------------- Cartesian Forces: Max 0.004242548 RMS 0.001438895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004798103 RMS 0.001222430 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= -1.04D-03 DEPred=-1.66D-03 R= 6.28D-01 TightC=F SS= 1.41D+00 RLast= 5.98D-01 DXNew= 1.4270D+00 1.7945D+00 Trust test= 6.28D-01 RLast= 5.98D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00178 0.00232 0.00437 0.01266 0.01602 Eigenvalues --- 0.02681 0.02681 0.02704 0.02775 0.03719 Eigenvalues --- 0.04292 0.05236 0.05341 0.09311 0.09628 Eigenvalues --- 0.12883 0.13187 0.15409 0.15999 0.16000 Eigenvalues --- 0.16006 0.16085 0.16261 0.21644 0.22111 Eigenvalues --- 0.23252 0.25999 0.28169 0.28673 0.33038 Eigenvalues --- 0.37134 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37328 0.37984 Eigenvalues --- 0.54078 0.56458 RFO step: Lambda=-1.08702985D-03 EMin= 1.78350892D-03 Quartic linear search produced a step of -0.13812. Iteration 1 RMS(Cart)= 0.09261507 RMS(Int)= 0.00471238 Iteration 2 RMS(Cart)= 0.00695749 RMS(Int)= 0.00003500 Iteration 3 RMS(Cart)= 0.00002352 RMS(Int)= 0.00003128 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02945 -0.00040 -0.00012 -0.00053 -0.00065 2.02879 R2 2.03119 -0.00170 -0.00079 -0.00192 -0.00272 2.02847 R3 2.48519 0.00209 -0.00095 0.00636 0.00541 2.49059 R4 2.03649 -0.00072 -0.00039 -0.00060 -0.00099 2.03551 R5 2.85506 0.00480 0.00295 0.00731 0.01026 2.86532 R6 2.05274 -0.00085 -0.00008 -0.00168 -0.00176 2.05098 R7 2.05798 -0.00061 -0.00020 -0.00079 -0.00099 2.05698 R8 2.91581 0.00110 0.00132 0.00106 0.00238 2.91818 R9 2.05163 -0.00039 -0.00013 -0.00058 -0.00071 2.05091 R10 2.05609 -0.00213 -0.00073 -0.00282 -0.00354 2.05254 R11 2.85881 -0.00089 0.00118 -0.00532 -0.00414 2.85467 R12 2.03134 0.00024 -0.00039 0.00113 0.00074 2.03208 R13 2.48628 0.00019 -0.00106 0.00356 0.00250 2.48878 R14 2.03264 -0.00048 -0.00023 -0.00042 -0.00065 2.03199 R15 2.02906 -0.00013 -0.00010 0.00002 -0.00008 2.02898 A1 2.02028 0.00026 0.00169 -0.00384 -0.00218 2.01810 A2 2.11963 -0.00067 -0.00168 0.00116 -0.00055 2.11909 A3 2.14324 0.00042 -0.00001 0.00279 0.00275 2.14599 A4 2.08250 -0.00285 -0.00191 -0.00901 -0.01094 2.07157 A5 2.20895 0.00197 0.00158 0.00574 0.00732 2.21627 A6 1.98994 0.00093 0.00057 0.00425 0.00481 1.99476 A7 1.90736 -0.00108 -0.00238 -0.00204 -0.00437 1.90298 A8 1.88241 -0.00079 -0.00092 0.00528 0.00423 1.88664 A9 2.00809 0.00340 0.00262 0.01186 0.01441 2.02250 A10 1.85986 0.00045 0.00275 -0.01189 -0.00914 1.85072 A11 1.90796 -0.00176 -0.00211 -0.00943 -0.01152 1.89645 A12 1.89234 -0.00038 0.00018 0.00467 0.00472 1.89705 A13 1.88247 0.00218 0.00022 0.01546 0.01569 1.89816 A14 1.91141 0.00087 0.00014 -0.00046 -0.00034 1.91107 A15 1.97273 -0.00327 -0.00040 -0.00805 -0.00845 1.96428 A16 1.86741 -0.00087 0.00203 -0.01037 -0.00835 1.85906 A17 1.90532 0.00061 -0.00023 0.00196 0.00175 1.90707 A18 1.92116 0.00062 -0.00159 0.00153 -0.00008 1.92108 A19 2.01390 0.00084 0.00179 -0.00101 0.00078 2.01468 A20 2.17561 -0.00077 -0.00160 0.00161 0.00000 2.17560 A21 2.09367 -0.00007 -0.00020 -0.00056 -0.00077 2.09290 A22 2.13457 -0.00065 -0.00132 0.00046 -0.00086 2.13372 A23 2.12706 -0.00033 -0.00090 0.00091 0.00001 2.12706 A24 2.02155 0.00098 0.00222 -0.00137 0.00085 2.02240 D1 0.00804 -0.00002 -0.00362 0.00051 -0.00307 0.00497 D2 3.08136 0.00108 0.00676 0.01921 0.02593 3.10729 D3 -3.12346 -0.00088 -0.00651 -0.01281 -0.01928 3.14045 D4 -0.05013 0.00021 0.00387 0.00590 0.00973 -0.04040 D5 2.55405 -0.00093 -0.00069 -0.10946 -0.11017 2.44388 D6 -1.71387 -0.00139 0.00082 -0.12173 -0.12097 -1.83484 D7 0.40036 -0.00022 0.00211 -0.10401 -0.10190 0.29846 D8 -0.65270 -0.00002 0.00923 -0.09206 -0.08280 -0.73550 D9 1.36256 -0.00047 0.01074 -0.10433 -0.09360 1.26897 D10 -2.80639 0.00070 0.01202 -0.08661 -0.07453 -2.88092 D11 -2.95821 -0.00080 -0.02426 0.02264 -0.00167 -2.95987 D12 -0.93183 -0.00017 -0.02164 0.01862 -0.00306 -0.93490 D13 1.21696 -0.00101 -0.02386 0.01461 -0.00928 1.20768 D14 1.17161 -0.00045 -0.02132 0.02416 0.00285 1.17446 D15 -3.08520 0.00018 -0.01870 0.02014 0.00145 -3.08375 D16 -0.93641 -0.00066 -0.02093 0.01614 -0.00476 -0.94117 D17 -0.84939 0.00017 -0.02354 0.04082 0.01729 -0.83210 D18 1.17699 0.00080 -0.02092 0.03680 0.01589 1.19288 D19 -2.95741 -0.00004 -0.02315 0.03279 0.00968 -2.94773 D20 -0.75113 0.00010 0.01751 -0.16779 -0.15028 -0.90141 D21 2.39542 0.00004 0.01866 -0.17590 -0.15724 2.23818 D22 -2.84611 -0.00096 0.01765 -0.18350 -0.16584 -3.01195 D23 0.30044 -0.00102 0.01881 -0.19160 -0.17280 0.12764 D24 1.39225 -0.00062 0.01625 -0.17297 -0.15672 1.23553 D25 -1.74438 -0.00069 0.01740 -0.18107 -0.16367 -1.90806 D26 -0.01768 0.00032 0.00004 0.01081 0.01085 -0.00683 D27 3.12681 0.00025 -0.00033 0.00992 0.00958 3.13639 D28 3.12908 0.00025 0.00123 0.00236 0.00360 3.13268 D29 -0.00961 0.00018 0.00086 0.00147 0.00233 -0.00728 Item Value Threshold Converged? Maximum Force 0.004798 0.000450 NO RMS Force 0.001222 0.000300 NO Maximum Displacement 0.376574 0.001800 NO RMS Displacement 0.093651 0.001200 NO Predicted change in Energy=-7.078439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.713781 -1.196550 -0.066586 2 1 0 -1.244193 -2.079110 -0.457957 3 1 0 -2.598554 -1.361887 0.518280 4 6 0 -1.218449 0.003454 -0.293888 5 1 0 -0.325535 0.089923 -0.890101 6 6 0 -1.796964 1.329837 0.158964 7 1 0 -0.987297 1.979333 0.476042 8 1 0 -2.249983 1.813577 -0.704530 9 6 0 -2.844243 1.256946 1.291465 10 1 0 -3.312319 2.230400 1.397114 11 1 0 -3.632572 0.563936 1.012147 12 6 0 -2.239537 0.848438 2.614129 13 1 0 -1.641514 -0.044999 2.592206 14 6 0 -2.398936 1.504515 3.744909 15 1 0 -2.981922 2.405829 3.808127 16 1 0 -1.951420 1.170635 4.662006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073590 0.000000 3 H 1.073419 1.817070 0.000000 4 C 1.317964 2.089175 2.104391 0.000000 5 H 2.064077 2.394866 3.042680 1.077145 0.000000 6 C 2.537799 3.508143 2.831436 1.516261 2.191581 7 H 3.302795 4.172446 3.709674 2.133148 2.423664 8 H 3.123356 4.028079 3.420576 2.123496 2.590158 9 C 3.023556 4.092665 2.741617 2.593800 3.530590 10 H 4.054840 5.127407 3.766475 3.493289 4.328264 11 H 2.818640 3.853732 2.240957 2.801403 3.844441 12 C 3.412422 4.358779 3.067085 3.195807 4.064280 13 H 2.898356 3.687678 2.636529 2.917340 3.725113 14 C 4.721512 5.642683 4.320560 4.467506 5.270993 15 H 5.440470 6.429140 5.016547 5.070283 5.873087 16 H 5.293356 6.105328 4.899276 5.143971 5.885349 6 7 8 9 10 6 C 0.000000 7 H 1.085331 0.000000 8 H 1.088509 1.736549 0.000000 9 C 1.544237 2.152907 2.155685 0.000000 10 H 2.154143 2.513391 2.391486 1.085296 0.000000 11 H 2.164251 3.047660 2.533798 1.086160 1.740075 12 C 2.540758 2.723682 3.456168 1.510625 2.131151 13 H 2.799108 3.000678 3.833146 2.198533 3.065497 14 C 3.640314 3.592167 4.462646 2.505788 2.621701 15 H 3.984755 3.906816 4.609833 2.769923 2.439861 16 H 4.508502 4.371020 5.413152 3.487854 3.692515 11 12 13 14 15 11 H 0.000000 12 C 2.141923 0.000000 13 H 2.613752 1.075333 0.000000 14 C 3.142377 1.317007 2.074464 0.000000 15 H 3.410780 2.098150 3.046590 1.075284 0.000000 16 H 4.063966 2.092994 2.420305 1.073691 1.821194 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 -2.022587 -1.010412 0.261343 2 1 0 -2.864413 -1.642311 0.050088 3 1 0 -1.379329 -1.343387 1.053539 4 6 0 -1.804888 0.095220 -0.422188 5 1 0 -2.494884 0.363912 -1.204462 6 6 0 -0.687020 1.096435 -0.205431 7 1 0 -0.318476 1.429852 -1.170290 8 1 0 -1.109976 1.976609 0.275458 9 6 0 0.509105 0.599688 0.635519 10 1 0 1.144104 1.446999 0.873652 11 1 0 0.148771 0.208102 1.582389 12 6 0 1.325795 -0.449145 -0.082086 13 1 0 0.767560 -1.279747 -0.475548 14 6 0 2.631669 -0.399087 -0.245471 15 1 0 3.225475 0.417176 0.125131 16 1 0 3.168729 -1.173403 -0.760071 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3530353 1.9529215 1.7250334 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 218.9787101969 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.003899 -0.000750 0.003476 Ang= 0.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723204. 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) = -231.689460862 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0019 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 0.000412966 0.000672259 0.000898451 2 1 0.000459360 0.000522706 -0.000260716 3 1 0.000063691 0.000558508 -0.000478916 4 6 -0.001101441 -0.001103129 -0.000612258 5 1 -0.000343513 -0.000125770 0.000125560 6 6 0.000099016 0.001292734 0.000028322 7 1 0.000595837 -0.000594962 0.000773145 8 1 0.000078097 -0.000858475 -0.000279878 9 6 -0.002143712 0.001062304 0.000337027 10 1 0.000587392 -0.000068318 -0.000025433 11 1 0.000759940 -0.000620558 -0.000062036 12 6 0.000271966 -0.000722799 0.000330696 13 1 -0.000281568 0.000270916 0.000719683 14 6 0.000380548 0.000470665 -0.000345737 15 1 -0.000172256 -0.000399490 -0.000725705 16 1 0.000333677 -0.000356591 -0.000422204 ------------------------------------------------------------------- Cartesian Forces: Max 0.002143712 RMS 0.000636412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001920928 RMS 0.000490134 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 4 5 DE= -7.03D-04 DEPred=-7.08D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 4.67D-01 DXNew= 2.4000D+00 1.4000D+00 Trust test= 9.93D-01 RLast= 4.67D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.00231 0.00462 0.01258 0.01556 Eigenvalues --- 0.02671 0.02681 0.02686 0.02831 0.03627 Eigenvalues --- 0.04382 0.05264 0.05454 0.09351 0.09815 Eigenvalues --- 0.12878 0.13243 0.14932 0.15994 0.16000 Eigenvalues --- 0.16006 0.16091 0.16285 0.21329 0.22075 Eigenvalues --- 0.22632 0.25995 0.28173 0.28773 0.33492 Eigenvalues --- 0.36903 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37306 0.37358 0.37852 Eigenvalues --- 0.54128 0.58010 RFO step: Lambda=-2.51653826D-04 EMin= 1.74053497D-03 Quartic linear search produced a step of 0.21114. Iteration 1 RMS(Cart)= 0.05368860 RMS(Int)= 0.00134674 Iteration 2 RMS(Cart)= 0.00209563 RMS(Int)= 0.00002523 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00002518 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02879 -0.00013 -0.00014 -0.00033 -0.00047 2.02832 R2 2.02847 -0.00040 -0.00057 -0.00104 -0.00161 2.02685 R3 2.49059 -0.00192 0.00114 -0.00511 -0.00397 2.48663 R4 2.03551 -0.00036 -0.00021 -0.00096 -0.00117 2.03434 R5 2.86532 -0.00056 0.00217 -0.00344 -0.00127 2.86405 R6 2.05098 0.00031 -0.00037 0.00137 0.00099 2.05197 R7 2.05698 -0.00019 -0.00021 -0.00021 -0.00042 2.05657 R8 2.91818 0.00005 0.00050 0.00001 0.00051 2.91869 R9 2.05091 -0.00032 -0.00015 -0.00067 -0.00082 2.05009 R10 2.05254 -0.00014 -0.00075 0.00004 -0.00071 2.05183 R11 2.85467 0.00002 -0.00087 -0.00047 -0.00135 2.85332 R12 2.03208 -0.00040 0.00016 -0.00111 -0.00096 2.03113 R13 2.48878 -0.00149 0.00053 -0.00406 -0.00354 2.48525 R14 2.03199 -0.00028 -0.00014 -0.00077 -0.00091 2.03109 R15 2.02898 -0.00011 -0.00002 -0.00028 -0.00029 2.02869 A1 2.01810 0.00082 -0.00046 0.00527 0.00479 2.02289 A2 2.11909 -0.00067 -0.00012 -0.00455 -0.00469 2.11439 A3 2.14599 -0.00015 0.00058 -0.00065 -0.00010 2.14589 A4 2.07157 -0.00017 -0.00231 -0.00052 -0.00290 2.06866 A5 2.21627 0.00013 0.00154 0.00153 0.00300 2.21927 A6 1.99476 0.00004 0.00102 -0.00058 0.00036 1.99512 A7 1.90298 -0.00016 -0.00092 -0.00383 -0.00475 1.89823 A8 1.88664 -0.00056 0.00089 -0.00679 -0.00592 1.88072 A9 2.02250 0.00002 0.00304 -0.00212 0.00091 2.02341 A10 1.85072 0.00047 -0.00193 0.01045 0.00851 1.85924 A11 1.89645 -0.00013 -0.00243 -0.00072 -0.00316 1.89329 A12 1.89705 0.00040 0.00100 0.00428 0.00525 1.90230 A13 1.89816 -0.00005 0.00331 -0.00337 -0.00007 1.89809 A14 1.91107 0.00015 -0.00007 0.00006 -0.00003 1.91104 A15 1.96428 -0.00088 -0.00178 -0.00659 -0.00839 1.95589 A16 1.85906 0.00034 -0.00176 0.00985 0.00808 1.86715 A17 1.90707 0.00027 0.00037 0.00012 0.00048 1.90755 A18 1.92108 0.00023 -0.00002 0.00079 0.00076 1.92183 A19 2.01468 0.00119 0.00016 0.00684 0.00695 2.02163 A20 2.17560 -0.00101 0.00000 -0.00449 -0.00455 2.17106 A21 2.09290 -0.00019 -0.00016 -0.00239 -0.00260 2.09030 A22 2.13372 -0.00062 -0.00018 -0.00413 -0.00431 2.12941 A23 2.12706 -0.00031 0.00000 -0.00192 -0.00192 2.12515 A24 2.02240 0.00094 0.00018 0.00605 0.00622 2.02863 D1 0.00497 -0.00008 -0.00065 -0.00759 -0.00822 -0.00325 D2 3.10729 0.00009 0.00547 0.00672 0.01217 3.11946 D3 3.14045 0.00025 -0.00407 0.00753 0.00349 -3.13924 D4 -0.04040 0.00043 0.00205 0.02185 0.02388 -0.01652 D5 2.44388 -0.00031 -0.02326 -0.03070 -0.05398 2.38990 D6 -1.83484 -0.00013 -0.02554 -0.02399 -0.04955 -1.88439 D7 0.29846 -0.00002 -0.02152 -0.02514 -0.04667 0.25179 D8 -0.73550 -0.00015 -0.01748 -0.01693 -0.03439 -0.76989 D9 1.26897 0.00003 -0.01976 -0.01021 -0.02996 1.23901 D10 -2.88092 0.00014 -0.01574 -0.01136 -0.02708 -2.90800 D11 -2.95987 -0.00012 -0.00035 0.03031 0.02996 -2.92992 D12 -0.93490 0.00034 -0.00065 0.04023 0.03958 -0.89532 D13 1.20768 0.00014 -0.00196 0.03676 0.03480 1.24247 D14 1.17446 0.00018 0.00060 0.03749 0.03810 1.21256 D15 -3.08375 0.00064 0.00031 0.04741 0.04772 -3.03603 D16 -0.94117 0.00044 -0.00101 0.04394 0.04294 -0.89824 D17 -0.83210 -0.00052 0.00365 0.02326 0.02692 -0.80518 D18 1.19288 -0.00007 0.00336 0.03318 0.03654 1.22942 D19 -2.94773 -0.00027 0.00204 0.02971 0.03176 -2.91597 D20 -0.90141 -0.00016 -0.03173 -0.06344 -0.09515 -0.99657 D21 2.23818 -0.00037 -0.03320 -0.08180 -0.11502 2.12316 D22 -3.01195 0.00028 -0.03501 -0.05494 -0.08993 -3.10189 D23 0.12764 0.00008 -0.03648 -0.07330 -0.10980 0.01784 D24 1.23553 -0.00042 -0.03309 -0.06738 -0.10045 1.13508 D25 -1.90806 -0.00062 -0.03456 -0.08574 -0.12031 -2.02837 D26 -0.00683 0.00029 0.00229 0.01716 0.01943 0.01259 D27 3.13639 0.00025 0.00202 0.01543 0.01742 -3.12937 D28 3.13268 0.00008 0.00076 -0.00195 -0.00116 3.13151 D29 -0.00728 0.00004 0.00049 -0.00369 -0.00317 -0.01045 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.182968 0.001800 NO RMS Displacement 0.053769 0.001200 NO Predicted change in Energy=-1.638262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.700352 -1.191638 -0.078149 2 1 0 -1.220410 -2.061250 -0.484958 3 1 0 -2.583211 -1.372624 0.503399 4 6 0 -1.222004 0.014585 -0.296583 5 1 0 -0.331438 0.114217 -0.893134 6 6 0 -1.800546 1.329870 0.185417 7 1 0 -0.990272 1.956846 0.545199 8 1 0 -2.227756 1.840003 -0.675761 9 6 0 -2.871924 1.230842 1.293497 10 1 0 -3.355699 2.196208 1.398149 11 1 0 -3.638625 0.522762 0.993969 12 6 0 -2.278964 0.823419 2.620990 13 1 0 -1.738337 -0.105526 2.627072 14 6 0 -2.367297 1.534656 3.723678 15 1 0 -2.890936 2.472716 3.756090 16 1 0 -1.919448 1.209194 4.643453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073342 0.000000 3 H 1.072565 1.818869 0.000000 4 C 1.315865 2.084365 2.101715 0.000000 5 H 2.059947 2.385274 3.038336 1.076526 0.000000 6 C 2.537224 3.505090 2.831458 1.515589 2.190745 7 H 3.287206 4.154429 3.691148 2.129478 2.428610 8 H 3.134668 4.033724 3.440602 2.118364 2.573249 9 C 3.020331 4.090021 2.735991 2.594199 3.533026 10 H 4.049336 5.121670 3.759505 3.490594 4.327911 11 H 2.800983 3.835637 2.224196 2.786364 3.829563 12 C 3.417689 4.369069 3.065838 3.206806 4.079815 13 H 2.915356 3.711851 2.613300 2.971327 3.797302 14 C 4.725610 5.653186 4.343857 4.448012 5.241882 15 H 5.435658 6.429153 5.045923 5.025127 5.807653 16 H 5.301465 6.122505 4.924065 5.130056 5.862981 6 7 8 9 10 6 C 0.000000 7 H 1.085857 0.000000 8 H 1.088289 1.742344 0.000000 9 C 1.544506 2.151196 2.159632 0.000000 10 H 2.154010 2.525878 2.387517 1.084860 0.000000 11 H 2.164189 3.044957 2.552191 1.085783 1.744657 12 C 2.533257 2.693379 3.450309 1.509911 2.130551 13 H 2.833004 3.024429 3.864366 2.202117 3.069868 14 C 3.589211 3.489580 4.412230 2.500546 2.612025 15 H 3.904453 3.766758 4.525642 2.758075 2.419163 16 H 4.461254 4.268259 5.365353 3.482799 3.683614 11 12 13 14 15 11 H 0.000000 12 C 2.141558 0.000000 13 H 2.583189 1.074827 0.000000 14 C 3.176715 1.315136 2.070830 0.000000 15 H 3.462755 2.093596 3.041464 1.074805 0.000000 16 H 4.092126 2.090080 2.413935 1.073537 1.824196 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 -2.040784 -0.990580 0.236271 2 1 0 -2.895827 -1.598626 0.009899 3 1 0 -1.411923 -1.343401 1.030278 4 6 0 -1.800171 0.119680 -0.427756 5 1 0 -2.480348 0.408092 -1.210754 6 6 0 -0.656670 1.089347 -0.206039 7 1 0 -0.257142 1.384804 -1.171528 8 1 0 -1.067752 1.989224 0.247398 9 6 0 0.507205 0.572674 0.668000 10 1 0 1.145965 1.409915 0.928643 11 1 0 0.112785 0.173373 1.597471 12 6 0 1.326758 -0.477987 -0.042123 13 1 0 0.786255 -1.342229 -0.382997 14 6 0 2.617072 -0.380356 -0.276949 15 1 0 3.190796 0.471676 0.039415 16 1 0 3.156732 -1.149494 -0.796251 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3921686 1.9551881 1.7363153 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 219.2294628326 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= 9.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.004773 0.001515 0.003319 Ang= -0.69 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723231. 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) = -231.689602337 A.U. after 11 cycles NFock= 11 Conv=0.29D-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 -0.000580191 -0.001037185 -0.000201180 2 1 0.000033189 -0.000042091 -0.000038691 3 1 -0.000059114 -0.000014643 0.000178828 4 6 0.000672963 0.000421455 0.001061725 5 1 -0.000063374 0.000364115 -0.000359566 6 6 0.000504125 0.000587285 -0.000914391 7 1 -0.000071836 -0.000072210 -0.000078293 8 1 -0.000017437 0.000092224 0.000197720 9 6 -0.001264892 -0.000342361 -0.000024123 10 1 0.000305097 -0.000140416 0.000028037 11 1 0.000111395 0.000181525 -0.000125684 12 6 0.000865138 -0.000788491 -0.001159072 13 1 -0.000231419 -0.000105604 0.000031104 14 6 -0.000097885 0.000888831 0.001424092 15 1 -0.000103894 -0.000022422 0.000000674 16 1 -0.000001864 0.000029987 -0.000021180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001424092 RMS 0.000510886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001675307 RMS 0.000297545 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.41D-04 DEPred=-1.64D-04 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 2.4000D+00 9.0847D-01 Trust test= 8.64D-01 RLast= 3.03D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00231 0.00497 0.01305 0.01631 Eigenvalues --- 0.02639 0.02681 0.02695 0.02857 0.03623 Eigenvalues --- 0.04437 0.05235 0.05356 0.09225 0.09827 Eigenvalues --- 0.12864 0.13296 0.14727 0.15988 0.16000 Eigenvalues --- 0.16011 0.16101 0.16296 0.21120 0.22144 Eigenvalues --- 0.22651 0.26146 0.28202 0.28744 0.33438 Eigenvalues --- 0.36866 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37322 0.37427 0.37844 Eigenvalues --- 0.54154 0.62146 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.07930092D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94132 0.05868 Iteration 1 RMS(Cart)= 0.01334748 RMS(Int)= 0.00009982 Iteration 2 RMS(Cart)= 0.00013479 RMS(Int)= 0.00001054 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02832 0.00006 0.00003 0.00009 0.00012 2.02844 R2 2.02685 0.00015 0.00009 0.00012 0.00022 2.02707 R3 2.48663 0.00121 0.00023 0.00137 0.00161 2.48823 R4 2.03434 0.00018 0.00007 0.00027 0.00034 2.03468 R5 2.86405 0.00007 0.00007 -0.00024 -0.00017 2.86388 R6 2.05197 -0.00012 -0.00006 -0.00007 -0.00012 2.05185 R7 2.05657 -0.00011 0.00002 -0.00029 -0.00027 2.05630 R8 2.91869 0.00042 -0.00003 0.00153 0.00150 2.92020 R9 2.05009 -0.00026 0.00005 -0.00078 -0.00073 2.04936 R10 2.05183 -0.00016 0.00004 -0.00044 -0.00039 2.05144 R11 2.85332 0.00041 0.00008 0.00106 0.00114 2.85446 R12 2.03113 -0.00002 0.00006 -0.00027 -0.00022 2.03091 R13 2.48525 0.00168 0.00021 0.00229 0.00249 2.48774 R14 2.03109 0.00003 0.00005 -0.00006 -0.00001 2.03108 R15 2.02869 -0.00003 0.00002 -0.00011 -0.00009 2.02860 A1 2.02289 0.00002 -0.00028 0.00080 0.00052 2.02341 A2 2.11439 -0.00001 0.00028 -0.00081 -0.00053 2.11386 A3 2.14589 -0.00002 0.00001 0.00001 0.00002 2.14591 A4 2.06866 0.00022 0.00017 0.00083 0.00095 2.06962 A5 2.21927 0.00023 -0.00018 0.00170 0.00148 2.22074 A6 1.99512 -0.00045 -0.00002 -0.00280 -0.00287 1.99225 A7 1.89823 0.00004 0.00028 -0.00110 -0.00082 1.89741 A8 1.88072 0.00035 0.00035 0.00123 0.00157 1.88229 A9 2.02341 -0.00047 -0.00005 -0.00143 -0.00149 2.02192 A10 1.85924 -0.00008 -0.00050 0.00083 0.00034 1.85957 A11 1.89329 0.00022 0.00019 0.00012 0.00030 1.89359 A12 1.90230 -0.00003 -0.00031 0.00054 0.00023 1.90253 A13 1.89809 -0.00001 0.00000 -0.00184 -0.00184 1.89625 A14 1.91104 0.00001 0.00000 0.00062 0.00062 1.91166 A15 1.95589 -0.00028 0.00049 -0.00246 -0.00197 1.95392 A16 1.86715 0.00002 -0.00047 0.00211 0.00163 1.86878 A17 1.90755 0.00004 -0.00003 -0.00133 -0.00137 1.90618 A18 1.92183 0.00023 -0.00004 0.00306 0.00302 1.92485 A19 2.02163 0.00002 -0.00041 0.00121 0.00080 2.02243 A20 2.17106 -0.00010 0.00027 -0.00108 -0.00081 2.17024 A21 2.09030 0.00008 0.00015 -0.00004 0.00011 2.09041 A22 2.12941 -0.00004 0.00025 -0.00092 -0.00067 2.12874 A23 2.12515 0.00004 0.00011 -0.00003 0.00009 2.12523 A24 2.02863 0.00001 -0.00037 0.00095 0.00058 2.02921 D1 -0.00325 0.00012 0.00048 0.00892 0.00941 0.00616 D2 3.11946 -0.00014 -0.00071 -0.00979 -0.01051 3.10895 D3 -3.13924 0.00003 -0.00020 0.00901 0.00881 -3.13043 D4 -0.01652 -0.00023 -0.00140 -0.00971 -0.01112 -0.02764 D5 2.38990 0.00004 0.00317 -0.01031 -0.00714 2.38275 D6 -1.88439 0.00015 0.00291 -0.00925 -0.00635 -1.89073 D7 0.25179 0.00005 0.00274 -0.00857 -0.00584 0.24595 D8 -0.76989 -0.00021 0.00202 -0.02831 -0.02629 -0.79618 D9 1.23901 -0.00010 0.00176 -0.02725 -0.02549 1.21352 D10 -2.90800 -0.00019 0.00159 -0.02658 -0.02498 -2.93298 D11 -2.92992 -0.00016 -0.00176 -0.00785 -0.00961 -2.93953 D12 -0.89532 -0.00013 -0.00232 -0.00603 -0.00835 -0.90367 D13 1.24247 -0.00002 -0.00204 -0.00336 -0.00541 1.23707 D14 1.21256 -0.00006 -0.00224 -0.00548 -0.00772 1.20484 D15 -3.03603 -0.00003 -0.00280 -0.00366 -0.00646 -3.04249 D16 -0.89824 0.00008 -0.00252 -0.00099 -0.00351 -0.90175 D17 -0.80518 -0.00006 -0.00158 -0.00683 -0.00841 -0.81358 D18 1.22942 -0.00003 -0.00214 -0.00500 -0.00714 1.22227 D19 -2.91597 0.00008 -0.00186 -0.00234 -0.00420 -2.92017 D20 -0.99657 -0.00013 0.00558 -0.03049 -0.02491 -1.02147 D21 2.12316 -0.00001 0.00675 -0.02566 -0.01891 2.10426 D22 -3.10189 0.00004 0.00528 -0.02568 -0.02040 -3.12229 D23 0.01784 0.00016 0.00644 -0.02085 -0.01440 0.00344 D24 1.13508 -0.00014 0.00589 -0.02923 -0.02333 1.11175 D25 -2.02837 -0.00003 0.00706 -0.02440 -0.01733 -2.04571 D26 0.01259 0.00002 -0.00114 0.00211 0.00097 0.01356 D27 -3.12937 -0.00005 -0.00102 -0.00067 -0.00169 -3.13106 D28 3.13151 0.00015 0.00007 0.00713 0.00720 3.13871 D29 -0.01045 0.00008 0.00019 0.00435 0.00454 -0.00591 Item Value Threshold Converged? Maximum Force 0.001675 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.056564 0.001800 NO RMS Displacement 0.013350 0.001200 NO Predicted change in Energy=-1.892969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.692236 -1.191305 -0.069793 2 1 0 -1.213728 -2.058741 -0.483056 3 1 0 -2.568319 -1.375610 0.521098 4 6 0 -1.219170 0.017314 -0.291579 5 1 0 -0.340086 0.121928 -0.904413 6 6 0 -1.801599 1.332155 0.186655 7 1 0 -0.993377 1.959430 0.550310 8 1 0 -2.225806 1.842333 -0.675799 9 6 0 -2.877916 1.230319 1.290798 10 1 0 -3.356458 2.197485 1.398812 11 1 0 -3.646178 0.526974 0.984937 12 6 0 -2.287685 0.816649 2.618260 13 1 0 -1.768269 -0.124161 2.627855 14 6 0 -2.360567 1.534353 3.719463 15 1 0 -2.868649 2.481013 3.749133 16 1 0 -1.917174 1.204141 4.639647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073407 0.000000 3 H 1.072680 1.819316 0.000000 4 C 1.316715 2.084874 2.102590 0.000000 5 H 2.061426 2.386653 3.039692 1.076708 0.000000 6 C 2.538813 3.506035 2.834026 1.515499 2.188858 7 H 3.286345 4.154769 3.688332 2.128749 2.432987 8 H 3.139251 4.034827 3.450368 2.119347 2.562810 9 C 3.020150 4.090720 2.734804 2.593595 3.533845 10 H 4.050967 5.123298 3.762786 3.489780 4.325654 11 H 2.807637 3.841581 2.235342 2.789196 3.829354 12 C 3.407649 4.363418 3.046776 3.201222 4.084729 13 H 2.902048 3.705116 2.577717 2.973990 3.818008 14 C 4.715330 5.646833 4.329039 4.437640 5.239992 15 H 5.427160 6.423361 5.038249 5.011781 5.797794 16 H 5.288438 6.114190 4.903218 5.119839 5.864725 6 7 8 9 10 6 C 0.000000 7 H 1.085791 0.000000 8 H 1.088146 1.742394 0.000000 9 C 1.545302 2.152072 2.160396 0.000000 10 H 2.153070 2.522059 2.389251 1.084472 0.000000 11 H 2.165189 3.046012 2.550622 1.085574 1.745232 12 C 2.532731 2.693993 3.450606 1.510514 2.129798 13 H 2.842784 3.042696 3.871765 2.203101 3.069679 14 C 3.582466 3.477561 4.408100 2.501699 2.610932 15 H 3.892265 3.744485 4.516768 2.758213 2.417097 16 H 4.456330 4.259875 5.362510 3.484035 3.682565 11 12 13 14 15 11 H 0.000000 12 C 2.144099 0.000000 13 H 2.578701 1.074713 0.000000 14 C 3.185159 1.316456 2.071978 0.000000 15 H 3.473270 2.094398 3.042209 1.074799 0.000000 16 H 4.099379 2.091275 2.415339 1.073488 1.824479 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 -2.035744 -0.993476 0.231407 2 1 0 -2.895507 -1.596470 0.009129 3 1 0 -1.401122 -1.353187 1.017858 4 6 0 -1.796084 0.119753 -0.429670 5 1 0 -2.486137 0.420342 -1.199587 6 6 0 -0.654492 1.091207 -0.206555 7 1 0 -0.252059 1.383431 -1.171747 8 1 0 -1.066509 1.992380 0.243099 9 6 0 0.506771 0.575583 0.672967 10 1 0 1.148595 1.412488 0.925419 11 1 0 0.110371 0.185372 1.605209 12 6 0 1.322920 -0.481767 -0.032414 13 1 0 0.784449 -1.356368 -0.348852 14 6 0 2.610931 -0.380165 -0.284926 15 1 0 3.183132 0.479508 0.012970 16 1 0 3.148976 -1.154299 -0.798345 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3525187 1.9628830 1.7409047 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 219.2559766359 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000305 -0.000137 0.000080 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723231. 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) = -231.689609486 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 0.000074169 0.000033848 -0.000080735 2 1 0.000043175 -0.000015268 0.000090677 3 1 0.000011157 0.000017355 0.000096107 4 6 -0.000669328 -0.000082140 -0.000772773 5 1 0.000289041 0.000006041 0.000257793 6 6 0.000442177 -0.000050884 0.000094014 7 1 -0.000139639 0.000073796 0.000041483 8 1 0.000003922 -0.000105338 0.000025715 9 6 -0.000126061 0.000174597 0.000095983 10 1 -0.000009907 0.000026965 0.000019646 11 1 0.000148975 0.000020765 -0.000006078 12 6 -0.000214133 -0.000238487 0.000272450 13 1 0.000149644 0.000153624 0.000031572 14 6 -0.000103850 -0.000096268 -0.000123199 15 1 0.000056010 0.000051223 -0.000010851 16 1 0.000044648 0.000030172 -0.000031803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772773 RMS 0.000195199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207002 RMS 0.000095734 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 5 6 7 DE= -7.15D-06 DEPred=-1.89D-05 R= 3.78D-01 Trust test= 3.78D-01 RLast= 7.42D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00231 0.00586 0.01349 0.01989 Eigenvalues --- 0.02597 0.02685 0.02751 0.02938 0.03750 Eigenvalues --- 0.04446 0.05119 0.05336 0.09112 0.09841 Eigenvalues --- 0.12842 0.13465 0.14396 0.15953 0.16000 Eigenvalues --- 0.16010 0.16072 0.16211 0.20794 0.22040 Eigenvalues --- 0.23096 0.26071 0.28158 0.28526 0.33587 Eigenvalues --- 0.36805 0.37185 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37268 0.37312 0.37405 0.37886 Eigenvalues --- 0.54112 0.60981 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.36886455D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61400 0.37842 0.00758 Iteration 1 RMS(Cart)= 0.00630204 RMS(Int)= 0.00002307 Iteration 2 RMS(Cart)= 0.00003030 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02844 0.00000 -0.00004 0.00005 0.00001 2.02845 R2 2.02707 0.00004 -0.00007 0.00017 0.00010 2.02717 R3 2.48823 -0.00006 -0.00059 0.00080 0.00021 2.48845 R4 2.03468 0.00009 -0.00012 0.00031 0.00019 2.03487 R5 2.86388 0.00007 0.00008 0.00028 0.00036 2.86424 R6 2.05185 -0.00005 0.00004 -0.00021 -0.00017 2.05168 R7 2.05630 -0.00007 0.00011 -0.00029 -0.00018 2.05611 R8 2.92020 0.00021 -0.00058 0.00115 0.00057 2.92076 R9 2.04936 0.00003 0.00029 -0.00033 -0.00004 2.04932 R10 2.05144 -0.00012 0.00016 -0.00047 -0.00031 2.05113 R11 2.85446 0.00012 -0.00043 0.00096 0.00053 2.85499 R12 2.03091 -0.00006 0.00009 -0.00017 -0.00008 2.03083 R13 2.48774 -0.00015 -0.00094 0.00115 0.00021 2.48795 R14 2.03108 0.00002 0.00001 0.00002 0.00003 2.03111 R15 2.02860 -0.00002 0.00004 -0.00009 -0.00005 2.02855 A1 2.02341 0.00001 -0.00024 0.00040 0.00017 2.02357 A2 2.11386 0.00005 0.00024 -0.00013 0.00011 2.11397 A3 2.14591 -0.00005 -0.00001 -0.00026 -0.00027 2.14564 A4 2.06962 0.00002 -0.00034 0.00074 0.00040 2.07001 A5 2.22074 -0.00001 -0.00059 0.00057 -0.00002 2.22072 A6 1.99225 -0.00001 0.00110 -0.00122 -0.00011 1.99214 A7 1.89741 0.00015 0.00035 0.00079 0.00114 1.89855 A8 1.88229 -0.00016 -0.00056 0.00012 -0.00045 1.88185 A9 2.02192 0.00013 0.00057 -0.00069 -0.00013 2.02179 A10 1.85957 0.00003 -0.00019 0.00030 0.00010 1.85968 A11 1.89359 -0.00017 -0.00009 -0.00016 -0.00026 1.89334 A12 1.90253 0.00002 -0.00013 -0.00026 -0.00039 1.90215 A13 1.89625 0.00000 0.00071 -0.00062 0.00009 1.89635 A14 1.91166 -0.00015 -0.00024 -0.00031 -0.00055 1.91111 A15 1.95392 0.00020 0.00083 -0.00062 0.00020 1.95412 A16 1.86878 0.00006 -0.00069 0.00106 0.00037 1.86915 A17 1.90618 -0.00011 0.00052 -0.00068 -0.00015 1.90603 A18 1.92485 -0.00001 -0.00117 0.00122 0.00005 1.92490 A19 2.02243 0.00016 -0.00036 0.00091 0.00055 2.02297 A20 2.17024 -0.00016 0.00035 -0.00095 -0.00060 2.16965 A21 2.09041 0.00000 -0.00002 0.00003 0.00000 2.09041 A22 2.12874 0.00001 0.00029 -0.00033 -0.00004 2.12870 A23 2.12523 -0.00001 -0.00002 -0.00005 -0.00007 2.12516 A24 2.02921 0.00000 -0.00027 0.00038 0.00011 2.02932 D1 0.00616 -0.00003 -0.00357 0.00047 -0.00311 0.00305 D2 3.10895 0.00021 0.00397 0.00336 0.00733 3.11628 D3 -3.13043 -0.00019 -0.00343 -0.00455 -0.00798 -3.13841 D4 -0.02764 0.00005 0.00411 -0.00166 0.00246 -0.02519 D5 2.38275 -0.00009 0.00317 0.00032 0.00348 2.38624 D6 -1.89073 -0.00006 0.00282 0.00113 0.00396 -1.88678 D7 0.24595 -0.00007 0.00261 0.00040 0.00301 0.24897 D8 -0.79618 0.00014 0.01041 0.00313 0.01354 -0.78265 D9 1.21352 0.00017 0.01007 0.00395 0.01401 1.22753 D10 -2.93298 0.00016 0.00985 0.00322 0.01306 -2.91992 D11 -2.93953 0.00013 0.00348 0.00092 0.00440 -2.93512 D12 -0.90367 0.00011 0.00292 0.00167 0.00459 -0.89908 D13 1.23707 0.00014 0.00182 0.00258 0.00441 1.24147 D14 1.20484 -0.00003 0.00269 0.00050 0.00319 1.20803 D15 -3.04249 -0.00004 0.00213 0.00125 0.00338 -3.03910 D16 -0.90175 -0.00002 0.00103 0.00216 0.00320 -0.89855 D17 -0.81358 0.00002 0.00304 0.00038 0.00342 -0.81016 D18 1.22227 0.00000 0.00248 0.00113 0.00361 1.22588 D19 -2.92017 0.00003 0.00138 0.00204 0.00342 -2.91675 D20 -1.02147 0.00011 0.01033 -0.00127 0.00906 -1.01241 D21 2.10426 0.00001 0.00817 -0.00218 0.00599 2.11025 D22 -3.12229 0.00006 0.00856 0.00036 0.00892 -3.11337 D23 0.00344 -0.00004 0.00639 -0.00054 0.00585 0.00929 D24 1.11175 0.00006 0.00977 -0.00124 0.00853 1.12028 D25 -2.04571 -0.00004 0.00760 -0.00214 0.00546 -2.04025 D26 0.01356 -0.00001 -0.00052 0.00090 0.00037 0.01394 D27 -3.13106 0.00010 0.00052 0.00214 0.00266 -3.12840 D28 3.13871 -0.00012 -0.00277 -0.00004 -0.00280 3.13591 D29 -0.00591 0.00000 -0.00173 0.00120 -0.00052 -0.00643 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.024408 0.001800 NO RMS Displacement 0.006302 0.001200 NO Predicted change in Energy=-6.728277D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.697193 -1.192089 -0.076068 2 1 0 -1.216479 -2.060224 -0.485292 3 1 0 -2.575821 -1.375323 0.511465 4 6 0 -1.220892 0.016041 -0.294233 5 1 0 -0.335046 0.119734 -0.897586 6 6 0 -1.800885 1.331236 0.186581 7 1 0 -0.992116 1.957888 0.549835 8 1 0 -2.226156 1.842330 -0.674683 9 6 0 -2.876112 1.229244 1.292189 10 1 0 -3.356336 2.195668 1.399182 11 1 0 -3.642908 0.523886 0.987867 12 6 0 -2.283966 0.818739 2.620103 13 1 0 -1.755353 -0.116889 2.629366 14 6 0 -2.363194 1.535767 3.721440 15 1 0 -2.878381 2.478609 3.750760 16 1 0 -1.916382 1.209660 4.641404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073410 0.000000 3 H 1.072733 1.819457 0.000000 4 C 1.316828 2.085041 2.102587 0.000000 5 H 2.061849 2.387285 3.040015 1.076806 0.000000 6 C 2.539076 3.506415 2.833997 1.515689 2.189027 7 H 3.288046 4.155364 3.690513 2.129686 2.430140 8 H 3.137808 4.035497 3.447100 2.119110 2.567746 9 C 3.020733 4.090772 2.735594 2.593906 3.533149 10 H 4.050434 5.122777 3.761545 3.489778 4.325834 11 H 2.803985 3.838669 2.229939 2.787085 3.828867 12 C 3.414245 4.367085 3.057031 3.204341 4.081793 13 H 2.911840 3.710530 2.596599 2.975021 3.809548 14 C 4.722904 5.651787 4.338616 4.442978 5.239650 15 H 5.432664 6.427056 5.043546 5.017317 5.799997 16 H 5.298205 6.120867 4.916644 5.125324 5.862506 6 7 8 9 10 6 C 0.000000 7 H 1.085704 0.000000 8 H 1.088048 1.742312 0.000000 9 C 1.545602 2.152081 2.160301 0.000000 10 H 2.153386 2.523384 2.388111 1.084453 0.000000 11 H 2.164930 3.045477 2.551382 1.085411 1.745324 12 C 2.533387 2.693055 3.450608 1.510796 2.129919 13 H 2.840129 3.035075 3.870004 2.203682 3.069921 14 C 3.585143 3.480965 4.408929 2.501660 2.610494 15 H 3.896258 3.751674 4.518273 2.757805 2.416281 16 H 4.457977 4.260874 5.362556 3.484064 3.682075 11 12 13 14 15 11 H 0.000000 12 C 2.144260 0.000000 13 H 2.582242 1.074670 0.000000 14 C 3.183393 1.316568 2.072044 0.000000 15 H 3.469729 2.094488 3.042256 1.074815 0.000000 16 H 4.098720 2.091314 2.415359 1.073462 1.824532 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 -2.040278 -0.991124 0.233465 2 1 0 -2.897223 -1.596477 0.006747 3 1 0 -1.408206 -1.349358 1.022711 4 6 0 -1.797827 0.120697 -0.429187 5 1 0 -2.481010 0.416564 -1.207156 6 6 0 -0.654595 1.090563 -0.206270 7 1 0 -0.252011 1.383948 -1.170948 8 1 0 -1.065298 1.991344 0.245133 9 6 0 0.506763 0.572496 0.672217 10 1 0 1.147577 1.408963 0.928574 11 1 0 0.109554 0.178141 1.602178 12 6 0 1.324873 -0.481378 -0.036690 13 1 0 0.786518 -1.351641 -0.364917 14 6 0 2.614441 -0.379466 -0.281597 15 1 0 3.186072 0.477215 0.025914 16 1 0 3.153771 -1.149428 -0.799865 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3704493 1.9579804 1.7381893 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 219.1975950875 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000540 0.000184 0.000115 Ang= -0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723231. 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) = -231.689615201 A.U. after 9 cycles NFock= 9 Conv=0.49D-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 0.000209641 0.000195853 0.000118527 2 1 -0.000059996 0.000009704 -0.000055919 3 1 -0.000048695 0.000011172 -0.000067565 4 6 -0.000014033 -0.000134147 0.000097284 5 1 -0.000026002 -0.000035342 -0.000056785 6 6 0.000053976 -0.000099938 -0.000064020 7 1 -0.000025878 -0.000023818 -0.000013891 8 1 -0.000027895 0.000021616 0.000003850 9 6 -0.000016817 0.000037035 0.000097076 10 1 -0.000037501 0.000005227 0.000019110 11 1 0.000018624 0.000016452 0.000004812 12 6 -0.000058452 0.000128488 0.000174165 13 1 0.000023526 0.000003948 -0.000022743 14 6 0.000030539 -0.000128821 -0.000260855 15 1 0.000005416 0.000000850 0.000013754 16 1 -0.000026451 -0.000008279 0.000013200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260855 RMS 0.000080923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270441 RMS 0.000052735 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 5 6 7 8 DE= -5.72D-06 DEPred=-6.73D-06 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 2.4000D+00 1.0402D-01 Trust test= 8.49D-01 RLast= 3.47D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00235 0.00610 0.01339 0.01957 Eigenvalues --- 0.02649 0.02678 0.02746 0.03652 0.03849 Eigenvalues --- 0.04462 0.05130 0.05341 0.09127 0.09773 Eigenvalues --- 0.12727 0.13607 0.14547 0.15986 0.16000 Eigenvalues --- 0.16028 0.16043 0.16293 0.20644 0.22203 Eigenvalues --- 0.22987 0.25902 0.28097 0.28421 0.33565 Eigenvalues --- 0.36745 0.37074 0.37228 0.37230 0.37230 Eigenvalues --- 0.37244 0.37249 0.37288 0.37388 0.37882 Eigenvalues --- 0.54160 0.64395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.63366379D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65725 0.20053 0.12753 0.01469 Iteration 1 RMS(Cart)= 0.00208897 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02845 -0.00001 -0.00001 -0.00001 -0.00002 2.02843 R2 2.02717 0.00000 -0.00004 0.00006 0.00002 2.02719 R3 2.48845 -0.00024 -0.00024 -0.00008 -0.00032 2.48812 R4 2.03487 0.00001 -0.00010 0.00013 0.00003 2.03490 R5 2.86424 -0.00003 -0.00008 0.00003 -0.00005 2.86419 R6 2.05168 -0.00004 0.00006 -0.00013 -0.00007 2.05162 R7 2.05611 0.00002 0.00011 -0.00006 0.00005 2.05616 R8 2.92076 0.00007 -0.00042 0.00059 0.00017 2.92093 R9 2.04932 0.00002 0.00013 -0.00005 0.00008 2.04940 R10 2.05113 -0.00003 0.00017 -0.00020 -0.00003 2.05110 R11 2.85499 -0.00008 -0.00033 0.00014 -0.00018 2.85481 R12 2.03083 0.00001 0.00007 -0.00005 0.00002 2.03085 R13 2.48795 -0.00027 -0.00037 -0.00002 -0.00039 2.48756 R14 2.03111 0.00000 0.00000 0.00001 0.00001 2.03112 R15 2.02855 0.00000 0.00003 -0.00002 0.00001 2.02856 A1 2.02357 0.00000 -0.00020 0.00011 -0.00010 2.02348 A2 2.11397 0.00002 0.00011 0.00005 0.00016 2.11413 A3 2.14564 -0.00002 0.00009 -0.00016 -0.00007 2.14558 A4 2.07001 -0.00001 -0.00023 0.00015 -0.00008 2.06994 A5 2.22072 -0.00006 -0.00025 0.00004 -0.00020 2.22052 A6 1.99214 0.00007 0.00044 -0.00019 0.00026 1.99240 A7 1.89855 -0.00002 -0.00020 0.00027 0.00007 1.89862 A8 1.88185 0.00003 0.00002 0.00009 0.00011 1.88196 A9 2.02179 0.00001 0.00024 -0.00012 0.00012 2.02192 A10 1.85968 0.00000 -0.00021 0.00015 -0.00006 1.85961 A11 1.89334 0.00001 0.00009 -0.00007 0.00002 1.89336 A12 1.90215 -0.00004 0.00002 -0.00030 -0.00028 1.90187 A13 1.89635 0.00004 0.00023 0.00018 0.00041 1.89676 A14 1.91111 -0.00001 0.00010 -0.00039 -0.00029 1.91082 A15 1.95412 -0.00002 0.00033 -0.00017 0.00017 1.95428 A16 1.86915 -0.00001 -0.00048 0.00032 -0.00016 1.86899 A17 1.90603 0.00000 0.00024 -0.00010 0.00014 1.90617 A18 1.92490 0.00000 -0.00046 0.00018 -0.00027 1.92463 A19 2.02297 -0.00002 -0.00040 0.00027 -0.00014 2.02284 A20 2.16965 0.00000 0.00039 -0.00035 0.00004 2.16969 A21 2.09041 0.00002 0.00002 0.00007 0.00009 2.09050 A22 2.12870 0.00001 0.00017 -0.00004 0.00013 2.12883 A23 2.12516 0.00000 0.00004 -0.00001 0.00003 2.12519 A24 2.02932 -0.00002 -0.00021 0.00005 -0.00016 2.02916 D1 0.00305 -0.00005 -0.00015 -0.00099 -0.00114 0.00191 D2 3.11628 -0.00009 -0.00120 -0.00094 -0.00214 3.11414 D3 -3.13841 0.00009 0.00143 0.00065 0.00208 -3.13633 D4 -0.02519 0.00005 0.00039 0.00070 0.00109 -0.02410 D5 2.38624 0.00001 0.00061 -0.00102 -0.00040 2.38583 D6 -1.88678 0.00002 0.00027 -0.00066 -0.00038 -1.88716 D7 0.24897 0.00000 0.00048 -0.00106 -0.00057 0.24839 D8 -0.78265 -0.00003 -0.00040 -0.00097 -0.00137 -0.78401 D9 1.22753 -0.00002 -0.00074 -0.00061 -0.00134 1.22618 D10 -2.91992 -0.00003 -0.00053 -0.00101 -0.00154 -2.92145 D11 -2.93512 -0.00001 -0.00058 -0.00019 -0.00077 -2.93589 D12 -0.89908 -0.00001 -0.00097 0.00008 -0.00089 -0.89997 D13 1.24147 -0.00003 -0.00125 -0.00008 -0.00133 1.24015 D14 1.20803 0.00000 -0.00056 -0.00041 -0.00096 1.20707 D15 -3.03910 0.00000 -0.00094 -0.00014 -0.00108 -3.04019 D16 -0.89855 -0.00002 -0.00123 -0.00030 -0.00152 -0.90007 D17 -0.81016 0.00001 -0.00037 -0.00038 -0.00075 -0.81092 D18 1.22588 0.00001 -0.00076 -0.00011 -0.00087 1.22501 D19 -2.91675 -0.00001 -0.00104 -0.00027 -0.00131 -2.91806 D20 -1.01241 0.00003 0.00183 0.00234 0.00417 -1.00824 D21 2.11025 0.00003 0.00233 0.00157 0.00390 2.11415 D22 -3.11337 -0.00001 0.00117 0.00229 0.00346 -3.10991 D23 0.00929 -0.00001 0.00166 0.00153 0.00318 0.01247 D24 1.12028 0.00000 0.00187 0.00186 0.00373 1.12401 D25 -2.04025 0.00000 0.00236 0.00109 0.00345 -2.03679 D26 0.01394 0.00000 -0.00055 0.00038 -0.00017 0.01377 D27 -3.12840 -0.00003 -0.00093 0.00041 -0.00052 -3.12892 D28 3.13591 0.00000 -0.00005 -0.00041 -0.00045 3.13545 D29 -0.00643 -0.00003 -0.00042 -0.00038 -0.00080 -0.00724 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.006379 0.001800 NO RMS Displacement 0.002089 0.001200 NO Predicted change in Energy=-6.245304D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.696807 -1.192028 -0.074171 2 1 0 -1.217755 -2.060595 -0.484401 3 1 0 -2.575392 -1.374422 0.513706 4 6 0 -1.220789 0.015682 -0.294235 5 1 0 -0.336088 0.118645 -0.899422 6 6 0 -1.800496 1.331275 0.185752 7 1 0 -0.991580 1.958323 0.547885 8 1 0 -2.226432 1.841653 -0.675640 9 6 0 -2.875220 1.230432 1.292080 10 1 0 -3.355029 2.197086 1.399278 11 1 0 -3.642550 0.525502 0.988167 12 6 0 -2.282969 0.819367 2.619662 13 1 0 -1.751977 -0.114935 2.627661 14 6 0 -2.364505 1.534424 3.721865 15 1 0 -2.881743 2.476110 3.752408 16 1 0 -1.917888 1.207758 4.641732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073400 0.000000 3 H 1.072743 1.819404 0.000000 4 C 1.316657 2.084970 2.102405 0.000000 5 H 2.061664 2.387188 3.039845 1.076824 0.000000 6 C 2.538773 3.506205 2.833515 1.515662 2.189192 7 H 3.287707 4.155536 3.690097 2.129685 2.430799 8 H 3.137752 4.035039 3.446658 2.119187 2.567535 9 C 3.020532 4.090714 2.735147 2.594061 3.533546 10 H 4.050537 5.122893 3.761348 3.490199 4.326424 11 H 2.804352 3.838748 2.230168 2.787364 3.828997 12 C 3.412629 4.366243 3.055041 3.203893 4.082317 13 H 2.909136 3.708897 2.594827 2.972658 3.807836 14 C 4.721149 5.650829 4.335682 4.443391 5.241679 15 H 5.431576 6.426593 5.040797 5.018744 5.803234 16 H 5.295998 6.119605 4.913305 5.125501 5.864525 6 7 8 9 10 6 C 0.000000 7 H 1.085668 0.000000 8 H 1.088073 1.742265 0.000000 9 C 1.545692 2.152151 2.160194 0.000000 10 H 2.153799 2.523444 2.388588 1.084494 0.000000 11 H 2.164787 3.045401 2.550666 1.085396 1.745243 12 C 2.533525 2.693913 3.450693 1.510699 2.129967 13 H 2.838449 3.033491 3.868480 2.203512 3.069876 14 C 3.586569 3.484073 4.410386 2.501419 2.610493 15 H 3.898818 3.756299 4.521015 2.757711 2.416418 16 H 4.459237 4.263916 5.363904 3.483844 3.682072 11 12 13 14 15 11 H 0.000000 12 C 2.143966 0.000000 13 H 2.583092 1.074680 0.000000 14 C 3.181891 1.316361 2.071921 0.000000 15 H 3.467669 2.094383 3.042193 1.074822 0.000000 16 H 4.097373 2.091148 2.415269 1.073467 1.824454 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 -2.038452 -0.992391 0.233967 2 1 0 -2.895986 -1.597772 0.009608 3 1 0 -1.405376 -1.349609 1.022884 4 6 0 -1.798242 0.119816 -0.428514 5 1 0 -2.483381 0.415577 -1.204825 6 6 0 -0.655779 1.090763 -0.206546 7 1 0 -0.254396 1.384754 -1.171500 8 1 0 -1.066833 1.991116 0.245453 9 6 0 0.507003 0.573921 0.670936 10 1 0 1.147874 1.410703 0.926292 11 1 0 0.110859 0.180045 1.601536 12 6 0 1.324585 -0.480358 -0.037772 13 1 0 0.785281 -1.349343 -0.367852 14 6 0 2.614457 -0.380134 -0.280651 15 1 0 3.186997 0.475406 0.028366 16 1 0 3.153524 -1.150580 -0.798485 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3689819 1.9586831 1.7381960 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 219.2085847278 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000249 -0.000113 -0.000158 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4723231. 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) = -231.689615732 A.U. after 9 cycles NFock= 9 Conv=0.41D-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 -0.000034265 -0.000009592 -0.000038998 2 1 0.000008882 0.000000417 0.000020505 3 1 0.000010035 -0.000000056 0.000007618 4 6 0.000015112 0.000033023 0.000018996 5 1 -0.000010896 -0.000002027 -0.000004280 6 6 0.000016429 -0.000003242 -0.000008248 7 1 0.000000599 -0.000006049 0.000000449 8 1 -0.000000555 -0.000000872 0.000000537 9 6 -0.000022817 -0.000025673 0.000024210 10 1 0.000009995 -0.000007822 -0.000006232 11 1 -0.000006102 -0.000002180 -0.000009479 12 6 0.000037429 0.000027568 -0.000017927 13 1 -0.000014040 -0.000003796 -0.000002229 14 6 -0.000005307 0.000003912 0.000003663 15 1 0.000002241 -0.000002595 0.000003789 16 1 -0.000006740 -0.000001016 0.000007625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038998 RMS 0.000014886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024366 RMS 0.000007172 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 5 6 7 8 9 DE= -5.30D-07 DEPred=-6.25D-07 R= 8.49D-01 Trust test= 8.49D-01 RLast= 1.06D-02 DXMaxT set to 1.43D+00 ITU= 0 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00228 0.00622 0.01373 0.02035 Eigenvalues --- 0.02621 0.02713 0.02758 0.03733 0.04201 Eigenvalues --- 0.04596 0.05100 0.05344 0.09082 0.09785 Eigenvalues --- 0.12630 0.13613 0.14458 0.15960 0.16000 Eigenvalues --- 0.16008 0.16022 0.16254 0.20518 0.22155 Eigenvalues --- 0.23025 0.25698 0.27770 0.28308 0.33657 Eigenvalues --- 0.36681 0.37090 0.37222 0.37230 0.37230 Eigenvalues --- 0.37238 0.37253 0.37283 0.37405 0.37996 Eigenvalues --- 0.54150 0.65443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.24303988D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.79647 0.14496 0.03833 0.01580 0.00444 Iteration 1 RMS(Cart)= 0.00033431 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02843 0.00000 0.00000 -0.00001 -0.00001 2.02842 R2 2.02719 0.00000 -0.00001 0.00000 -0.00001 2.02718 R3 2.48812 0.00001 0.00004 -0.00006 -0.00002 2.48810 R4 2.03490 -0.00001 -0.00002 0.00001 -0.00001 2.03489 R5 2.86419 -0.00002 0.00000 -0.00007 -0.00007 2.86411 R6 2.05162 0.00000 0.00002 -0.00003 -0.00001 2.05161 R7 2.05616 0.00000 0.00001 0.00000 0.00001 2.05617 R8 2.92093 0.00001 -0.00010 0.00013 0.00003 2.92097 R9 2.04940 -0.00001 0.00000 -0.00002 -0.00002 2.04938 R10 2.05110 0.00001 0.00004 -0.00002 0.00002 2.05112 R11 2.85481 -0.00001 -0.00001 -0.00003 -0.00004 2.85477 R12 2.03085 0.00000 0.00001 -0.00001 0.00000 2.03085 R13 2.48756 0.00001 0.00003 -0.00006 -0.00002 2.48754 R14 2.03112 0.00000 0.00000 -0.00001 -0.00001 2.03111 R15 2.02856 0.00000 0.00000 0.00001 0.00001 2.02857 A1 2.02348 0.00000 -0.00002 0.00001 -0.00002 2.02346 A2 2.11413 0.00000 -0.00001 0.00003 0.00003 2.11415 A3 2.14558 0.00000 0.00003 -0.00004 -0.00001 2.14557 A4 2.06994 0.00000 -0.00001 0.00000 -0.00001 2.06992 A5 2.22052 -0.00001 0.00000 -0.00003 -0.00003 2.22049 A6 1.99240 0.00001 0.00001 0.00003 0.00004 1.99244 A7 1.89862 0.00000 -0.00004 0.00005 0.00000 1.89862 A8 1.88196 0.00000 0.00000 -0.00001 -0.00001 1.88195 A9 2.02192 -0.00001 0.00001 -0.00002 -0.00001 2.02190 A10 1.85961 0.00000 -0.00004 0.00007 0.00003 1.85964 A11 1.89336 0.00000 0.00002 0.00000 0.00002 1.89338 A12 1.90187 0.00000 0.00005 -0.00008 -0.00002 1.90184 A13 1.89676 -0.00001 -0.00005 0.00001 -0.00005 1.89671 A14 1.91082 0.00000 0.00008 -0.00010 -0.00002 1.91080 A15 1.95428 0.00000 0.00003 -0.00004 0.00000 1.95428 A16 1.86899 0.00000 -0.00006 0.00006 0.00000 1.86899 A17 1.90617 0.00000 0.00001 -0.00002 -0.00001 1.90616 A18 1.92463 0.00001 -0.00001 0.00009 0.00008 1.92471 A19 2.02284 -0.00001 -0.00005 0.00001 -0.00005 2.02279 A20 2.16969 0.00001 0.00006 -0.00003 0.00003 2.16972 A21 2.09050 0.00000 -0.00001 0.00004 0.00003 2.09053 A22 2.12883 0.00000 0.00001 0.00001 0.00002 2.12885 A23 2.12519 0.00000 0.00001 0.00002 0.00002 2.12521 A24 2.02916 -0.00001 -0.00001 -0.00003 -0.00004 2.02912 D1 0.00191 0.00002 0.00026 0.00026 0.00052 0.00243 D2 3.11414 0.00002 0.00016 0.00026 0.00042 3.11456 D3 -3.13633 -0.00001 -0.00015 0.00000 -0.00015 -3.13649 D4 -0.02410 -0.00001 -0.00025 -0.00001 -0.00025 -0.02435 D5 2.38583 0.00000 0.00026 -0.00056 -0.00030 2.38554 D6 -1.88716 0.00000 0.00019 -0.00046 -0.00026 -1.88742 D7 0.24839 0.00000 0.00027 -0.00058 -0.00031 0.24808 D8 -0.78401 0.00000 0.00017 -0.00056 -0.00039 -0.78440 D9 1.22618 0.00000 0.00010 -0.00046 -0.00036 1.22582 D10 -2.92145 0.00000 0.00017 -0.00058 -0.00041 -2.92186 D11 -2.93589 0.00000 -0.00004 0.00043 0.00039 -2.93550 D12 -0.89997 0.00000 -0.00010 0.00045 0.00036 -0.89961 D13 1.24015 0.00001 -0.00003 0.00047 0.00044 1.24059 D14 1.20707 0.00000 0.00000 0.00039 0.00038 1.20745 D15 -3.04019 0.00000 -0.00006 0.00040 0.00035 -3.03984 D16 -0.90007 0.00001 0.00000 0.00043 0.00043 -0.89964 D17 -0.81092 0.00000 0.00000 0.00035 0.00035 -0.81057 D18 1.22501 0.00000 -0.00005 0.00036 0.00031 1.22532 D19 -2.91806 0.00000 0.00001 0.00039 0.00040 -2.91767 D20 -1.00824 -0.00001 -0.00045 0.00022 -0.00023 -1.00847 D21 2.11415 0.00000 -0.00025 0.00074 0.00049 2.11464 D22 -3.10991 0.00000 -0.00041 0.00025 -0.00017 -3.11008 D23 0.01247 0.00001 -0.00021 0.00077 0.00056 0.01303 D24 1.12401 -0.00001 -0.00034 0.00013 -0.00020 1.12380 D25 -2.03679 0.00000 -0.00014 0.00066 0.00052 -2.03628 D26 0.01377 -0.00001 -0.00009 -0.00029 -0.00038 0.01339 D27 -3.12892 -0.00001 -0.00009 -0.00053 -0.00062 -3.12954 D28 3.13545 0.00001 0.00012 0.00025 0.00037 3.13582 D29 -0.00724 0.00000 0.00012 0.00001 0.00013 -0.00711 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001242 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-3.411712D-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) 1.0727 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3167 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5157 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0857 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0881 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5457 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0845 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0854 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5107 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0747 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.9366 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.1306 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.9325 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.5986 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.2265 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.156 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.7829 -DE/DX = 0.0 ! ! A8 A(4,6,8) 107.8282 -DE/DX = 0.0 ! ! A9 A(4,6,9) 115.8474 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.5481 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.4814 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.9689 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.6761 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.482 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.9723 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.0855 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.2153 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.2731 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.9001 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.3139 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7769 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.9732 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7645 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2623 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1094 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 178.4271 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.6985 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -1.3808 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 136.6982 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -108.1262 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 14.2318 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -44.9206 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 70.255 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -167.387 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -168.2143 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -51.5642 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 71.0552 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 69.16 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -174.1899 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -51.5705 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -46.4622 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 70.1879 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -167.1927 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -57.7678 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 121.1316 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -178.185 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 0.7144 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 64.4009 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -116.6997 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.789 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.274 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.6483 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.4147 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.696807 -1.192028 -0.074171 2 1 0 -1.217755 -2.060595 -0.484401 3 1 0 -2.575392 -1.374422 0.513706 4 6 0 -1.220789 0.015682 -0.294235 5 1 0 -0.336088 0.118645 -0.899422 6 6 0 -1.800496 1.331275 0.185752 7 1 0 -0.991580 1.958323 0.547885 8 1 0 -2.226432 1.841653 -0.675640 9 6 0 -2.875220 1.230432 1.292080 10 1 0 -3.355029 2.197086 1.399278 11 1 0 -3.642550 0.525502 0.988167 12 6 0 -2.282969 0.819367 2.619662 13 1 0 -1.751977 -0.114935 2.627661 14 6 0 -2.364505 1.534424 3.721865 15 1 0 -2.881743 2.476110 3.752408 16 1 0 -1.917888 1.207758 4.641732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073400 0.000000 3 H 1.072743 1.819404 0.000000 4 C 1.316657 2.084970 2.102405 0.000000 5 H 2.061664 2.387188 3.039845 1.076824 0.000000 6 C 2.538773 3.506205 2.833515 1.515662 2.189192 7 H 3.287707 4.155536 3.690097 2.129685 2.430799 8 H 3.137752 4.035039 3.446658 2.119187 2.567535 9 C 3.020532 4.090714 2.735147 2.594061 3.533546 10 H 4.050537 5.122893 3.761348 3.490199 4.326424 11 H 2.804352 3.838748 2.230168 2.787364 3.828997 12 C 3.412629 4.366243 3.055041 3.203893 4.082317 13 H 2.909136 3.708897 2.594827 2.972658 3.807836 14 C 4.721149 5.650829 4.335682 4.443391 5.241679 15 H 5.431576 6.426593 5.040797 5.018744 5.803234 16 H 5.295998 6.119605 4.913305 5.125501 5.864525 6 7 8 9 10 6 C 0.000000 7 H 1.085668 0.000000 8 H 1.088073 1.742265 0.000000 9 C 1.545692 2.152151 2.160194 0.000000 10 H 2.153799 2.523444 2.388588 1.084494 0.000000 11 H 2.164787 3.045401 2.550666 1.085396 1.745243 12 C 2.533525 2.693913 3.450693 1.510699 2.129967 13 H 2.838449 3.033491 3.868480 2.203512 3.069876 14 C 3.586569 3.484073 4.410386 2.501419 2.610493 15 H 3.898818 3.756299 4.521015 2.757711 2.416418 16 H 4.459237 4.263916 5.363904 3.483844 3.682072 11 12 13 14 15 11 H 0.000000 12 C 2.143966 0.000000 13 H 2.583092 1.074680 0.000000 14 C 3.181891 1.316361 2.071921 0.000000 15 H 3.467669 2.094383 3.042193 1.074822 0.000000 16 H 4.097373 2.091148 2.415269 1.073467 1.824454 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 -2.038452 -0.992391 0.233967 2 1 0 -2.895986 -1.597772 0.009608 3 1 0 -1.405376 -1.349609 1.022884 4 6 0 -1.798242 0.119816 -0.428514 5 1 0 -2.483381 0.415577 -1.204825 6 6 0 -0.655779 1.090763 -0.206546 7 1 0 -0.254396 1.384754 -1.171500 8 1 0 -1.066833 1.991116 0.245453 9 6 0 0.507003 0.573921 0.670936 10 1 0 1.147874 1.410703 0.926292 11 1 0 0.110859 0.180045 1.601536 12 6 0 1.324585 -0.480358 -0.037772 13 1 0 0.785281 -1.349343 -0.367852 14 6 0 2.614457 -0.380134 -0.280651 15 1 0 3.186997 0.475406 0.028366 16 1 0 3.153524 -1.150580 -0.798485 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3689819 1.9586831 1.7381960 ********************************************************************** 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 -- -11.17558 -11.17041 -11.16843 -11.16731 -11.15740 Alpha occ. eigenvalues -- -11.15442 -1.10016 -1.04826 -0.97539 -0.87752 Alpha occ. eigenvalues -- -0.76370 -0.73676 -0.66512 -0.62567 -0.60941 Alpha occ. eigenvalues -- -0.59613 -0.55349 -0.52493 -0.50017 -0.47583 Alpha occ. eigenvalues -- -0.46444 -0.36534 -0.35641 Alpha virt. eigenvalues -- 0.18845 0.19533 0.27459 0.29110 0.30967 Alpha virt. eigenvalues -- 0.32086 0.33600 0.35593 0.37045 0.38339 Alpha virt. eigenvalues -- 0.38584 0.40856 0.42000 0.51299 0.51741 Alpha virt. eigenvalues -- 0.59880 0.62281 0.84387 0.91481 0.93318 Alpha virt. eigenvalues -- 0.96473 0.98611 1.01177 1.03128 1.05964 Alpha virt. eigenvalues -- 1.07265 1.10382 1.11518 1.12184 1.13778 Alpha virt. eigenvalues -- 1.18129 1.20418 1.30081 1.33295 1.33920 Alpha virt. eigenvalues -- 1.37844 1.39153 1.39466 1.40808 1.43767 Alpha virt. eigenvalues -- 1.45595 1.47225 1.59945 1.64420 1.66549 Alpha virt. eigenvalues -- 1.73586 1.75848 1.99734 2.06058 2.29489 Alpha virt. eigenvalues -- 2.54702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213218 0.397769 0.398278 0.543300 -0.045094 -0.069930 2 H 0.397769 0.463657 -0.022113 -0.051110 -0.002687 0.002439 3 H 0.398278 -0.022113 0.465366 -0.051212 0.002263 -0.002592 4 C 0.543300 -0.051110 -0.051212 5.257822 0.403746 0.264603 5 H -0.045094 -0.002687 0.002263 0.403746 0.460171 -0.040839 6 C -0.069930 0.002439 -0.002592 0.264603 -0.040839 5.452411 7 H 0.001863 -0.000046 0.000039 -0.047581 -0.001427 0.381807 8 H -0.000079 -0.000059 0.000066 -0.049779 0.000128 0.384874 9 C -0.004262 0.000041 -0.000061 -0.071673 0.002176 0.254589 10 H -0.000040 0.000000 0.000021 0.003142 -0.000028 -0.039836 11 H 0.000830 -0.000023 0.001450 -0.002214 0.000005 -0.046598 12 C -0.000785 -0.000007 -0.000088 0.001982 -0.000077 -0.092494 13 H 0.001915 0.000035 0.000118 0.002488 -0.000002 -0.001412 14 C 0.000082 0.000000 0.000026 0.000151 0.000000 0.000543 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000034 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000076 7 8 9 10 11 12 1 C 0.001863 -0.000079 -0.004262 -0.000040 0.000830 -0.000785 2 H -0.000046 -0.000059 0.000041 0.000000 -0.000023 -0.000007 3 H 0.000039 0.000066 -0.000061 0.000021 0.001450 -0.000088 4 C -0.047581 -0.049779 -0.071673 0.003142 -0.002214 0.001982 5 H -0.001427 0.000128 0.002176 -0.000028 0.000005 -0.000077 6 C 0.381807 0.384874 0.254589 -0.039836 -0.046598 -0.092494 7 H 0.505617 -0.026780 -0.042949 -0.000660 0.003361 -0.001033 8 H -0.026780 0.502876 -0.039096 -0.002521 -0.000847 0.003914 9 C -0.042949 -0.039096 5.435301 0.396046 0.384663 0.270671 10 H -0.000660 -0.002521 0.396046 0.491214 -0.023896 -0.051084 11 H 0.003361 -0.000847 0.384663 -0.023896 0.507691 -0.047954 12 C -0.001033 0.003914 0.270671 -0.051084 -0.047954 5.292505 13 H 0.000056 0.000018 -0.037754 0.002104 -0.000477 0.396220 14 C 0.000799 -0.000017 -0.080316 0.001763 0.000438 0.543228 15 H 0.000054 -0.000002 -0.001779 0.002423 0.000082 -0.054725 16 H -0.000012 0.000001 0.002684 0.000067 -0.000063 -0.051679 13 14 15 16 1 C 0.001915 0.000082 0.000000 0.000000 2 H 0.000035 0.000000 0.000000 0.000000 3 H 0.000118 0.000026 0.000000 0.000000 4 C 0.002488 0.000151 -0.000001 0.000001 5 H -0.000002 0.000000 0.000000 0.000000 6 C -0.001412 0.000543 0.000034 -0.000076 7 H 0.000056 0.000799 0.000054 -0.000012 8 H 0.000018 -0.000017 -0.000002 0.000001 9 C -0.037754 -0.080316 -0.001779 0.002684 10 H 0.002104 0.001763 0.002423 0.000067 11 H -0.000477 0.000438 0.000082 -0.000063 12 C 0.396220 0.543228 -0.054725 -0.051679 13 H 0.440899 -0.039353 0.002184 -0.001927 14 C -0.039353 5.197658 0.399624 0.396618 15 H 0.002184 0.399624 0.472492 -0.021926 16 H -0.001927 0.396618 -0.021926 0.467613 Mulliken charges: 1 1 C -0.437067 2 H 0.212105 3 H 0.208439 4 C -0.203663 5 H 0.221665 6 C -0.447523 7 H 0.226893 8 H 0.227305 9 C -0.468280 10 H 0.221285 11 H 0.223552 12 C -0.208595 13 H 0.234889 14 C -0.421245 15 H 0.201541 16 H 0.208698 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016522 4 C 0.018001 6 C 0.006675 9 C -0.023442 12 C 0.026295 14 C -0.011006 Electronic spatial extent (au): = 750.5779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2284 Y= 0.3786 Z= -0.0427 Tot= 0.4442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7199 YY= -37.6421 ZZ= -40.0106 XY= 0.8795 XZ= 0.6966 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0710 YY= 1.1488 ZZ= -1.2197 XY= 0.8795 XZ= 0.6966 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4451 YYY= 0.5180 ZZZ= 0.6889 XYY= -1.0212 XXY= -1.1205 XXZ= -6.7558 XZZ= -2.3414 YZZ= 0.7189 YYZ= 0.3014 XYZ= 4.2531 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.0250 YYYY= -195.5537 ZZZZ= -100.9012 XXXY= 13.6818 XXXZ= 6.6210 YYYX= 2.3307 YYYZ= 2.2298 ZZZX= 2.7124 ZZZY= -2.5358 XXYY= -146.2553 XXZZ= -145.7329 YYZZ= -49.1556 XXYZ= 6.1488 YYXZ= -3.9376 ZZXY= -1.4477 N-N= 2.192085847278D+02 E-N=-9.766049227763D+02 KE= 2.312730361216D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RHF|3-21G|C6H10|NK2413|18-Jan-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-1.6968065631,-1.1920283902,-0.0741707982|H,-1.2177 548585,-2.0605949984,-0.4844014818|H,-2.5753917566,-1.3744216325,0.513 705827|C,-1.2207893139,0.0156823658,-0.2942350612|H,-0.33608785,0.1186 449718,-0.8994221849|C,-1.8004957155,1.3312745906,0.185751879|H,-0.991 580087,1.9583233998,0.5478852911|H,-2.2264319696,1.8416525485,-0.67564 02241|C,-2.8752204675,1.230432136,1.2920799485|H,-3.3550292644,2.19708 55617,1.3992781412|H,-3.6425497583,0.5255019925,0.9881672351|C,-2.2829 689792,0.8193674197,2.6196621055|H,-1.7519771922,-0.1149347203,2.62766 09612|C,-2.3645046714,1.5344235173,3.7218653526|H,-2.8817426761,2.4761 103896,3.7524077335|H,-1.9178880567,1.207757508,4.6417321555||Version= EM64W-G09RevD.01|State=1-A|HF=-231.6896157|RMSD=4.117e-009|RMSF=1.489e -005|Dipole=0.0232426,0.0926968,-0.1463105|Quadrupole=-0.5682368,1.043 6283,-0.4753916,-0.6150854,-0.5049254,-0.1442598|PG=C01 [X(C6H10)]||@ Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 13:46:58 2016.