Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8016. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-3 21G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.01149 1.43965 -0.00004 H -0.92381 2.00985 -0.00008 C 0.4333 0.9129 1.20604 H 0.04553 1.31498 2.12571 H 1.44702 0.56488 1.27784 C 0.4333 0.91264 -1.20603 H 1.44701 0.56449 -1.27755 H 0.04604 1.31488 -2.12578 C 0.01149 -1.43965 -0.00004 H 0.92381 -2.00985 -0.00008 C -0.4333 -0.9129 1.20604 H -0.04553 -1.31498 2.12571 H -1.44702 -0.56488 1.27784 C -0.4333 -0.91264 -1.20603 H -1.44701 -0.56449 -1.27755 H -0.04604 -1.31488 -2.12578 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011486 1.439653 -0.000037 2 1 0 -0.923807 2.009853 -0.000076 3 6 0 0.433304 0.912900 1.206041 4 1 0 0.045526 1.314978 2.125709 5 1 0 1.447018 0.564877 1.277839 6 6 0 0.433304 0.912643 -1.206028 7 1 0 1.447012 0.564492 -1.277547 8 1 0 0.046042 1.314879 -2.125778 9 6 0 0.011486 -1.439653 -0.000037 10 1 0 0.923807 -2.009853 -0.000076 11 6 0 -0.433304 -0.912900 1.206041 12 1 0 -0.045526 -1.314978 2.125709 13 1 0 -1.447018 -0.564877 1.277839 14 6 0 -0.433304 -0.912643 -1.206028 15 1 0 -1.447012 -0.564492 -1.277547 16 1 0 -0.046042 -1.314879 -2.125778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389220 2.121267 0.000000 4 H 2.130163 2.437503 1.076024 0.000000 5 H 2.127307 3.056442 1.074193 1.801587 0.000000 6 C 1.389241 2.121306 2.412070 3.378272 2.705209 7 H 2.127241 3.056434 2.705033 3.756268 2.555386 8 H 2.130176 2.437664 3.378251 4.251488 3.756308 9 C 2.879398 3.574055 2.677138 3.479648 2.777024 10 H 3.574055 4.423993 3.199656 4.042875 2.921652 11 C 2.677138 3.199656 2.021029 2.457337 2.392612 12 H 3.479648 4.042875 2.457337 2.631531 2.545668 13 H 2.777024 2.921652 2.392612 2.545668 3.106733 14 C 2.676872 3.199359 3.146697 4.036341 3.447938 15 H 2.776574 2.921117 3.447679 4.164400 4.022547 16 H 3.479571 4.042638 4.036557 4.999968 4.165012 6 7 8 9 10 6 C 0.000000 7 H 1.074211 0.000000 8 H 1.075967 1.801470 0.000000 9 C 2.676872 2.776574 3.479571 0.000000 10 H 3.199359 2.921117 4.042638 1.075852 0.000000 11 C 3.146697 3.447679 4.036557 1.389220 2.121267 12 H 4.036341 4.164400 4.999968 2.130163 2.437503 13 H 3.447938 4.022547 4.165012 2.127307 3.056442 14 C 2.020565 2.392203 2.457146 1.389241 2.121306 15 H 2.392203 3.106442 2.545730 2.127241 3.056434 16 H 2.457146 2.545730 2.631369 2.130176 2.437664 11 12 13 14 15 11 C 0.000000 12 H 1.076024 0.000000 13 H 1.074193 1.801587 0.000000 14 C 2.412070 3.378272 2.705209 0.000000 15 H 2.705033 3.756268 2.555386 1.074211 0.000000 16 H 3.378251 4.251488 3.756308 1.075967 1.801470 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5913041 4.0328178 2.4716197 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7579773649 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724523. 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) = -231.619322379 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95518 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74768 -0.65471 -0.63084 -0.60684 Alpha occ. eigenvalues -- -0.57223 -0.52886 -0.50795 -0.50751 -0.50297 Alpha occ. eigenvalues -- -0.47908 -0.33700 -0.28113 Alpha virt. eigenvalues -- 0.14421 0.20667 0.28004 0.28799 0.30972 Alpha virt. eigenvalues -- 0.32781 0.33094 0.34100 0.37758 0.38021 Alpha virt. eigenvalues -- 0.38457 0.38827 0.41869 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57314 0.57354 0.88004 0.88847 0.89366 Alpha virt. eigenvalues -- 0.93597 0.97944 0.98264 1.06955 1.07132 Alpha virt. eigenvalues -- 1.07496 1.09160 1.12124 1.14688 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28952 1.29574 1.31548 1.33179 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40633 1.41958 1.43378 Alpha virt. eigenvalues -- 1.45980 1.48873 1.61256 1.62753 1.67691 Alpha virt. eigenvalues -- 1.77709 1.95821 2.00056 2.28239 2.30797 Alpha virt. eigenvalues -- 2.75439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303655 0.407689 0.438570 -0.044494 -0.049730 0.438351 2 H 0.407689 0.468697 -0.042361 -0.002377 0.002273 -0.042364 3 C 0.438570 -0.042361 5.373002 0.387646 0.397096 -0.112933 4 H -0.044494 -0.002377 0.387646 0.471771 -0.024067 0.003388 5 H -0.049730 0.002273 0.397096 -0.024067 0.474326 0.000553 6 C 0.438351 -0.042364 -0.112933 0.003388 0.000553 5.373148 7 H -0.049737 0.002274 0.000554 -0.000042 0.001856 0.397086 8 H -0.044476 -0.002376 0.003388 -0.000062 -0.000042 0.387653 9 C -0.052586 0.000010 -0.055731 0.001081 -0.006379 -0.055791 10 H 0.000010 0.000004 0.000217 -0.000016 0.000397 0.000214 11 C -0.055731 0.000217 0.093191 -0.010543 -0.020964 -0.018467 12 H 0.001081 -0.000016 -0.010543 -0.000292 -0.000562 0.000187 13 H -0.006379 0.000397 -0.020964 -0.000562 0.000957 0.000460 14 C -0.055791 0.000214 -0.018467 0.000187 0.000460 0.093453 15 H -0.006383 0.000399 0.000461 -0.000011 -0.000005 -0.021003 16 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010563 7 8 9 10 11 12 1 C -0.049737 -0.044476 -0.052586 0.000010 -0.055731 0.001081 2 H 0.002274 -0.002376 0.000010 0.000004 0.000217 -0.000016 3 C 0.000554 0.003388 -0.055731 0.000217 0.093191 -0.010543 4 H -0.000042 -0.000062 0.001081 -0.000016 -0.010543 -0.000292 5 H 0.001856 -0.000042 -0.006379 0.000397 -0.020964 -0.000562 6 C 0.397086 0.387653 -0.055791 0.000214 -0.018467 0.000187 7 H 0.474383 -0.024068 -0.006383 0.000399 0.000461 -0.000011 8 H -0.024068 0.471748 0.001082 -0.000016 0.000187 0.000000 9 C -0.006383 0.001082 5.303655 0.407689 0.438570 -0.044494 10 H 0.000399 -0.000016 0.407689 0.468697 -0.042361 -0.002377 11 C 0.000461 0.000187 0.438570 -0.042361 5.373002 0.387646 12 H -0.000011 0.000000 -0.044494 -0.002377 0.387646 0.471771 13 H -0.000005 -0.000011 -0.049730 0.002273 0.397096 -0.024067 14 C -0.021003 -0.010563 0.438351 -0.042364 -0.112933 0.003388 15 H 0.000960 -0.000563 -0.049737 0.002274 0.000554 -0.000042 16 H -0.000563 -0.000291 -0.044476 -0.002376 0.003388 -0.000062 13 14 15 16 1 C -0.006379 -0.055791 -0.006383 0.001082 2 H 0.000397 0.000214 0.000399 -0.000016 3 C -0.020964 -0.018467 0.000461 0.000187 4 H -0.000562 0.000187 -0.000011 0.000000 5 H 0.000957 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093453 -0.021003 -0.010563 7 H -0.000005 -0.021003 0.000960 -0.000563 8 H -0.000011 -0.010563 -0.000563 -0.000291 9 C -0.049730 0.438351 -0.049737 -0.044476 10 H 0.002273 -0.042364 0.002274 -0.002376 11 C 0.397096 -0.112933 0.000554 0.003388 12 H -0.024067 0.003388 -0.000042 -0.000062 13 H 0.474326 0.000553 0.001856 -0.000042 14 C 0.000553 5.373148 0.397086 0.387653 15 H 0.001856 0.397086 0.474383 -0.024068 16 H -0.000042 0.387653 -0.024068 0.471748 Mulliken charges: 1 1 C -0.225131 2 H 0.207336 3 C -0.433312 4 H 0.218392 5 H 0.223840 6 C -0.433373 7 H 0.223838 8 H 0.218410 9 C -0.225131 10 H 0.207336 11 C -0.433312 12 H 0.218392 13 H 0.223840 14 C -0.433373 15 H 0.223838 16 H 0.218410 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017795 3 C 0.008920 6 C 0.008875 9 C -0.017795 11 C 0.008920 14 C 0.008875 APT charges: 1 1 C -0.373689 2 H 0.467413 3 C -0.980107 4 H 0.531815 5 H 0.401473 6 C -0.980161 7 H 0.401345 8 H 0.531912 9 C -0.373689 10 H 0.467413 11 C -0.980107 12 H 0.531815 13 H 0.401473 14 C -0.980161 15 H 0.401345 16 H 0.531912 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093724 3 C -0.046819 6 C -0.046904 9 C 0.093724 11 C -0.046819 14 C -0.046904 Electronic spatial extent (au): = 569.8933 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8685 YY= -43.3837 ZZ= -35.6431 XY= -3.2521 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0966 YY= -4.4186 ZZ= 3.3220 XY= -3.2521 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0024 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0027 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -97.9410 YYYY= -382.7859 ZZZZ= -308.1604 XXXY= -28.1917 XXXZ= 0.0000 YYYX= -44.5050 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -78.7268 XXZZ= -71.7474 YYZZ= -108.5630 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.5135 N-N= 2.317579773649D+02 E-N=-1.001856929939D+03 KE= 2.312269821478D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 43.806 -3.617 65.940 0.000 0.000 69.193 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020145 -0.000068941 0.000069113 2 1 0.000015595 0.000012102 -0.000002078 3 6 -0.000098389 0.000051605 0.000036758 4 1 0.000030449 -0.000003436 -0.000016127 5 1 0.000023040 -0.000004864 0.000001479 6 6 -0.000031416 -0.000067610 -0.000068643 7 1 0.000028084 0.000021083 -0.000004222 8 1 -0.000003353 0.000007911 -0.000016280 9 6 -0.000020145 0.000068941 0.000069113 10 1 -0.000015595 -0.000012102 -0.000002078 11 6 0.000098389 -0.000051605 0.000036758 12 1 -0.000030449 0.000003436 -0.000016127 13 1 -0.000023040 0.000004864 0.000001479 14 6 0.000031416 0.000067610 -0.000068643 15 1 -0.000028084 -0.000021083 -0.000004222 16 1 0.000003353 -0.000007911 -0.000016280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098389 RMS 0.000039602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011487 1.439652 0.006908 2 1 0 -0.923812 2.009846 0.002812 3 6 0 0.440686 0.934688 1.202561 4 1 0 0.043378 1.315286 2.126822 5 1 0 1.442310 0.555042 1.275442 6 6 0 0.425921 0.890856 -1.209509 7 1 0 1.451720 0.574315 -1.279935 8 1 0 0.048206 1.314582 -2.124661 9 6 0 0.011487 -1.439652 0.006908 10 1 0 0.923812 -2.009846 0.002812 11 6 0 -0.440686 -0.934688 1.202561 12 1 0 -0.043378 -1.315286 2.126822 13 1 0 -1.442310 -0.555042 1.275442 14 6 0 -0.425921 -0.890856 -1.209509 15 1 0 -1.451720 -0.574315 -1.279935 16 1 0 -0.048206 -1.314582 -2.124661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.374422 2.111212 0.000000 4 H 2.124268 2.435013 1.075624 0.000000 5 H 2.122555 3.055254 1.073636 1.805500 0.000000 6 C 1.404341 2.131582 2.412514 3.384906 2.705698 7 H 2.132076 3.057670 2.704598 3.760115 2.555467 8 H 2.136070 2.440155 3.371760 4.251486 3.752483 9 C 2.879395 3.574051 2.692821 3.476311 2.763193 10 H 3.574051 4.423985 3.216067 4.042658 2.909824 11 C 2.692821 3.216067 2.066731 2.480112 2.402140 12 H 3.476311 4.042658 2.480112 2.632003 2.535792 13 H 2.763193 2.909824 2.402140 2.535792 3.090844 14 C 2.661333 3.183032 3.146697 4.027209 3.428686 15 H 2.790394 2.932919 3.467142 4.172757 4.022537 16 H 3.482921 4.042852 4.045817 4.999970 4.156661 6 7 8 9 10 6 C 0.000000 7 H 1.075836 0.000000 8 H 1.076901 1.797612 0.000000 9 C 2.661333 2.790394 3.482921 0.000000 10 H 3.183032 2.932919 4.042852 1.075860 0.000000 11 C 3.146697 3.467142 4.045817 1.374422 2.111212 12 H 4.027209 4.172757 4.999970 2.124268 2.435013 13 H 3.428686 4.022537 4.156661 2.122555 3.055254 14 C 1.974875 2.382692 2.434390 1.404341 2.131582 15 H 2.382692 3.122388 2.555634 2.132076 3.057670 16 H 2.434390 2.555634 2.630931 2.136070 2.440155 11 12 13 14 15 11 C 0.000000 12 H 1.075624 0.000000 13 H 1.073636 1.805500 0.000000 14 C 2.412514 3.384906 2.705698 0.000000 15 H 2.704598 3.760115 2.555467 1.075836 0.000000 16 H 3.371760 4.251486 3.752483 1.076901 1.797612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5912129 4.0319811 2.4712902 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7568763439 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 0.000020 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. 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) = -231.620558614 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-05 1.70D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-09 7.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.17D-12 4.30D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-14 2.47D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000315023 0.000054709 0.003620127 2 1 0.000039235 0.000058052 0.000131514 3 6 0.004380329 0.011973788 -0.001187292 4 1 0.000031255 0.000056976 -0.000106373 5 1 -0.000556758 -0.000396120 -0.000158626 6 6 -0.003897065 -0.012241000 -0.002405387 7 1 -0.000146227 0.000459427 -0.000071337 8 1 0.000159430 -0.000026886 0.000177374 9 6 0.000315023 -0.000054709 0.003620127 10 1 -0.000039235 -0.000058052 0.000131514 11 6 -0.004380329 -0.011973788 -0.001187292 12 1 -0.000031255 -0.000056976 -0.000106373 13 1 0.000556758 0.000396120 -0.000158626 14 6 0.003897065 0.012240999 -0.002405387 15 1 0.000146227 -0.000459427 -0.000071337 16 1 -0.000159430 0.000026886 0.000177374 ------------------------------------------------------------------- Cartesian Forces: Max 0.012241000 RMS 0.003812349 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006137 at pt 1 Maximum DWI gradient std dev = 0.024389556 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 0.31437 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011902 1.439620 0.013455 2 1 0 -0.923081 2.011534 0.005464 3 6 0 0.448128 0.956414 1.199953 4 1 0 0.042922 1.317997 2.127763 5 1 0 1.436102 0.544651 1.272806 6 6 0 0.418344 0.868904 -1.213460 7 1 0 1.454254 0.582162 -1.282073 8 1 0 0.050803 1.314659 -2.123335 9 6 0 0.011902 -1.439620 0.013455 10 1 0 0.923081 -2.011534 0.005464 11 6 0 -0.448128 -0.956414 1.199953 12 1 0 -0.042922 -1.317997 2.127763 13 1 0 -1.436102 -0.544651 1.272806 14 6 0 -0.418344 -0.868904 -1.213460 15 1 0 -1.454254 -0.582162 -1.282073 16 1 0 -0.050803 -1.314659 -2.123335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075824 0.000000 3 C 1.361210 2.102450 0.000000 4 H 2.118513 2.432757 1.075066 0.000000 5 H 2.117463 3.053464 1.072823 1.808306 0.000000 6 C 1.419912 2.142616 2.415183 3.392109 2.706010 7 H 2.136175 3.058199 2.704219 3.763017 2.555218 8 H 2.141359 2.442513 3.366073 4.251107 3.747764 9 C 2.879338 3.575573 2.709068 3.475013 2.748025 10 H 3.575573 4.426442 3.234362 4.045319 2.898866 11 C 2.709068 3.234362 2.112389 2.504976 2.410151 12 H 3.475013 4.045319 2.504976 2.637391 2.527434 13 H 2.748025 2.898866 2.410151 2.527434 3.071830 14 C 2.645713 3.168195 3.147558 4.019835 3.408611 15 H 2.801138 2.944002 3.485215 4.180804 4.018864 16 H 3.486178 4.044281 4.055976 5.001149 4.147492 6 7 8 9 10 6 C 0.000000 7 H 1.077051 0.000000 8 H 1.077801 1.792749 0.000000 9 C 2.645713 2.801138 3.486178 0.000000 10 H 3.168195 2.944002 4.044281 1.075824 0.000000 11 C 3.147558 3.485215 4.055976 1.361210 2.102450 12 H 4.019835 4.180804 5.001149 2.118513 2.432757 13 H 3.408611 4.018864 4.147492 2.117463 3.053464 14 C 1.928736 2.370005 2.411621 1.419912 2.142616 15 H 2.370005 3.132901 2.563366 2.136175 3.058199 16 H 2.411621 2.563366 2.631280 2.141359 2.442513 11 12 13 14 15 11 C 0.000000 12 H 1.075066 0.000000 13 H 1.072823 1.808306 0.000000 14 C 2.415183 3.392109 2.706010 0.000000 15 H 2.704219 3.763017 2.555218 1.077051 0.000000 16 H 3.366073 4.251107 3.747764 1.077801 1.792749 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5885748 4.0299715 2.4694447 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7404124182 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 0.000006 Rot= 1.000000 0.000000 0.000000 0.000048 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.623988109 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-02 1.15D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.53D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-05 1.48D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-07 1.11D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-09 6.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-12 3.72D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000677387 0.000122531 0.005636508 2 1 0.000067582 0.000155704 0.000213504 3 6 0.008074255 0.021585163 -0.001855659 4 1 0.000067807 0.000348452 -0.000016727 5 1 -0.000818568 -0.000691827 -0.000252142 6 6 -0.007549729 -0.021929095 -0.003841519 7 1 -0.000127280 0.000564035 -0.000138822 8 1 0.000225354 -0.000131863 0.000254858 9 6 0.000677387 -0.000122531 0.005636508 10 1 -0.000067583 -0.000155703 0.000213503 11 6 -0.008074255 -0.021585163 -0.001855660 12 1 -0.000067807 -0.000348452 -0.000016726 13 1 0.000818568 0.000691827 -0.000252142 14 6 0.007549729 0.021929094 -0.003841519 15 1 0.000127280 -0.000564035 -0.000138822 16 1 -0.000225354 0.000131863 0.000254858 ------------------------------------------------------------------- Cartesian Forces: Max 0.021929095 RMS 0.006835389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017093 at pt 18 Maximum DWI gradient std dev = 0.017161252 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 0.62864 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012585 1.439672 0.019032 2 1 0 -0.922203 2.013914 0.007619 3 6 0 0.455994 0.978266 1.198039 4 1 0 0.044103 1.323753 2.128600 5 1 0 1.429686 0.535416 1.270240 6 6 0 0.410466 0.846881 -1.217146 7 1 0 1.454922 0.587391 -1.283781 8 1 0 0.052846 1.313105 -2.121790 9 6 0 0.012585 -1.439672 0.019032 10 1 0 0.922203 -2.013914 0.007619 11 6 0 -0.455994 -0.978266 1.198039 12 1 0 -0.044103 -1.323753 2.128600 13 1 0 -1.429686 -0.535416 1.270240 14 6 0 -0.410466 -0.846881 -1.217146 15 1 0 -1.454922 -0.587391 -1.283781 16 1 0 -0.052846 -1.313105 -2.121790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075774 0.000000 3 C 1.350007 2.095016 0.000000 4 H 2.113511 2.430768 1.074690 0.000000 5 H 2.112663 3.051483 1.072103 1.810552 0.000000 6 C 1.434750 2.153607 2.419184 3.399359 2.706087 7 H 2.139457 3.058333 2.703714 3.765233 2.554674 8 H 2.145558 2.444634 3.360939 4.250413 3.742507 9 C 2.879453 3.577878 2.726370 3.476749 2.733984 10 H 3.577878 4.430038 3.253858 4.050881 2.889782 11 C 2.726370 3.253858 2.158643 2.532850 2.419140 12 H 3.476749 4.050881 2.532850 2.648974 2.522964 13 H 2.733984 2.889782 2.419140 2.522964 3.053309 14 C 2.629594 3.153739 3.148814 4.014013 3.388804 15 H 2.808316 2.952675 3.501758 4.188542 4.013063 16 H 3.487480 4.044653 4.065780 5.002823 4.137729 6 7 8 9 10 6 C 0.000000 7 H 1.078268 0.000000 8 H 1.078721 1.787382 0.000000 9 C 2.629594 2.808316 3.487480 0.000000 10 H 3.153739 2.952675 4.044653 1.075774 0.000000 11 C 3.148814 3.501758 4.065780 1.350007 2.095016 12 H 4.014013 4.188542 5.002823 2.113511 2.430768 13 H 3.388804 4.013063 4.137729 2.112663 3.051483 14 C 1.882221 2.353985 2.387169 1.434750 2.153607 15 H 2.353985 3.138041 2.566614 2.139457 3.058333 16 H 2.387169 2.566614 2.628336 2.145558 2.444634 11 12 13 14 15 11 C 0.000000 12 H 1.074690 0.000000 13 H 1.072103 1.810552 0.000000 14 C 2.419184 3.399359 2.706087 0.000000 15 H 2.703714 3.765233 2.554674 1.078268 0.000000 16 H 3.360939 4.250413 3.742507 1.078721 1.787382 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5851623 4.0259951 2.4665558 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7179552969 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 0.000011 Rot= 1.000000 0.000000 0.000000 0.000070 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. 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) = -231.628986383 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-03 1.84D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-05 1.21D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-07 1.03D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-09 5.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-12 3.06D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001162830 0.000108702 0.006008507 2 1 0.000118259 0.000299523 0.000202594 3 6 0.010651397 0.027754750 -0.001567077 4 1 0.000284813 0.000845696 0.000032619 5 1 -0.000935074 -0.000760628 -0.000288490 6 6 -0.010139993 -0.028010893 -0.004507005 7 1 -0.000231310 0.000404004 -0.000154186 8 1 0.000200974 -0.000331423 0.000273038 9 6 0.001162830 -0.000108702 0.006008508 10 1 -0.000118259 -0.000299523 0.000202594 11 6 -0.010651397 -0.027754750 -0.001567078 12 1 -0.000284813 -0.000845696 0.000032620 13 1 0.000935074 0.000760628 -0.000288490 14 6 0.010139993 0.028010893 -0.004507005 15 1 0.000231310 -0.000404004 -0.000154186 16 1 -0.000200974 0.000331422 0.000273038 ------------------------------------------------------------------- Cartesian Forces: Max 0.028010893 RMS 0.008742584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017500 at pt 28 Maximum DWI gradient std dev = 0.010864829 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 0.94290 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013536 1.439688 0.023501 2 1 0 -0.920973 2.017212 0.009005 3 6 0 0.464245 1.000238 1.196890 4 1 0 0.047595 1.333698 2.129411 5 1 0 1.423464 0.527981 1.267969 6 6 0 0.402279 0.824935 -1.220476 7 1 0 1.453770 0.589661 -1.285132 8 1 0 0.054078 1.309549 -2.120232 9 6 0 0.013536 -1.439688 0.023501 10 1 0 0.920973 -2.017212 0.009005 11 6 0 -0.464245 -1.000238 1.196890 12 1 0 -0.047595 -1.333698 2.129411 13 1 0 -1.423464 -0.527981 1.267969 14 6 0 -0.402279 -0.824935 -1.220476 15 1 0 -1.453770 -0.589661 -1.285132 16 1 0 -0.054078 -1.309549 -2.120232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075726 0.000000 3 C 1.340982 2.089051 0.000000 4 H 2.109462 2.429287 1.074425 0.000000 5 H 2.108288 3.049457 1.071532 1.812258 0.000000 6 C 1.448552 2.164288 2.424506 3.406814 2.706171 7 H 2.141973 3.058120 2.703361 3.766964 2.554025 8 H 2.148743 2.446459 3.356666 4.249716 3.737107 9 C 2.879504 3.581016 2.744671 3.482483 2.721823 10 H 3.581016 4.435013 3.274854 4.060481 2.883659 11 C 2.744671 3.274854 2.205447 2.564923 2.429805 12 H 3.482483 4.060481 2.564923 2.669093 2.524271 13 H 2.721823 2.883659 2.429805 2.524271 3.036455 14 C 2.612876 3.139820 3.150520 4.010465 3.369878 15 H 2.811593 2.958792 3.516673 4.196726 4.005736 16 H 3.486480 4.043822 4.075177 5.005652 4.127899 6 7 8 9 10 6 C 0.000000 7 H 1.079429 0.000000 8 H 1.079655 1.781788 0.000000 9 C 2.612876 2.811593 3.486480 0.000000 10 H 3.139820 2.958792 4.043822 1.075726 0.000000 11 C 3.150520 3.516673 4.075177 1.340982 2.089051 12 H 4.010465 4.196726 5.005652 2.109462 2.429287 13 H 3.369878 4.005736 4.127899 2.108288 3.049457 14 C 1.835588 2.334562 2.360899 1.448552 2.164288 15 H 2.334562 3.137609 2.564761 2.141974 3.058120 16 H 2.360899 2.564761 2.621330 2.148743 2.446459 11 12 13 14 15 11 C 0.000000 12 H 1.074425 0.000000 13 H 1.071532 1.812258 0.000000 14 C 2.424506 3.406814 2.706171 0.000000 15 H 2.703361 3.766964 2.554025 1.079429 0.000000 16 H 3.356666 4.249716 3.737107 1.079655 1.781788 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5809145 4.0198598 2.4625392 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6850130146 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 0.000005 Rot= 1.000000 0.000000 0.000000 0.000097 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. 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) = -231.634855397 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-02 9.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-03 1.66D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-05 9.47D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-07 9.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 5.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-12 2.97D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001614080 0.000015598 0.005133560 2 1 0.000173079 0.000439093 0.000111744 3 6 0.012158105 0.030709353 -0.000838835 4 1 0.000592967 0.001482071 0.000067385 5 1 -0.000925562 -0.000610904 -0.000254857 6 6 -0.011529421 -0.030437872 -0.004352748 7 1 -0.000394235 0.000074888 -0.000128714 8 1 0.000106684 -0.000603333 0.000262465 9 6 0.001614080 -0.000015597 0.005133560 10 1 -0.000173079 -0.000439093 0.000111744 11 6 -0.012158105 -0.030709354 -0.000838835 12 1 -0.000592967 -0.001482071 0.000067385 13 1 0.000925562 0.000610905 -0.000254857 14 6 0.011529421 0.030437872 -0.004352748 15 1 0.000394235 -0.000074888 -0.000128714 16 1 -0.000106685 0.000603333 0.000262465 ------------------------------------------------------------------- Cartesian Forces: Max 0.030709354 RMS 0.009582078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014756 at pt 33 Maximum DWI gradient std dev = 0.007871019 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 1.25714 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014727 1.439625 0.026844 2 1 0 -0.919336 2.021426 0.009372 3 6 0 0.472874 1.022390 1.196395 4 1 0 0.053760 1.348717 2.130149 5 1 0 1.417784 0.522875 1.266273 6 6 0 0.393908 0.803382 -1.223317 7 1 0 1.450997 0.588870 -1.286069 8 1 0 0.054361 1.303778 -2.118787 9 6 0 0.014727 -1.439625 0.026844 10 1 0 0.919336 -2.021426 0.009372 11 6 0 -0.472874 -1.022390 1.196395 12 1 0 -0.053760 -1.348717 2.130149 13 1 0 -1.417784 -0.522875 1.266273 14 6 0 -0.393908 -0.803382 -1.223317 15 1 0 -1.450997 -0.588870 -1.286069 16 1 0 -0.054361 -1.303778 -2.118787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075693 0.000000 3 C 1.334050 2.084549 0.000000 4 H 2.106383 2.428405 1.074264 0.000000 5 H 2.104449 3.047554 1.071099 1.813521 0.000000 6 C 1.461058 2.174342 2.430886 3.414503 2.706487 7 H 2.143799 3.057591 2.703200 3.768314 2.553412 8 H 2.151037 2.447890 3.353321 4.249174 3.731939 9 C 2.879400 3.584920 2.763922 3.492888 2.712224 10 H 3.584920 4.441325 3.297449 4.074897 2.881271 11 C 2.763922 3.297449 2.252902 2.602190 2.442810 12 H 3.492888 4.074897 2.602190 2.699576 2.532703 13 H 2.712224 2.881271 2.442810 2.532703 3.022258 14 C 2.595719 3.126522 3.152739 4.009698 3.352499 15 H 2.810944 2.962175 3.529883 4.205840 3.997542 16 H 3.483039 4.041562 4.084051 5.010078 4.118557 6 7 8 9 10 6 C 0.000000 7 H 1.080459 0.000000 8 H 1.080534 1.776261 0.000000 9 C 2.595719 2.810944 3.483039 0.000000 10 H 3.126522 2.962175 4.041562 1.075693 0.000000 11 C 3.152739 3.529883 4.084051 1.334050 2.084549 12 H 4.009698 4.205840 5.010078 2.106383 2.428405 13 H 3.352499 3.997542 4.118557 2.104449 3.047554 14 C 1.789509 2.312137 2.333010 1.461058 2.174342 15 H 2.312137 3.131876 2.557663 2.143799 3.057591 16 H 2.333010 2.557663 2.609822 2.151037 2.447890 11 12 13 14 15 11 C 0.000000 12 H 1.074264 0.000000 13 H 1.071099 1.813521 0.000000 14 C 2.430886 3.414503 2.706487 0.000000 15 H 2.703200 3.768314 2.553412 1.080459 0.000000 16 H 3.353321 4.249174 3.731939 1.080534 1.776261 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5762976 4.0108478 2.4573178 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6393615969 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000125 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. 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) = -231.641007942 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-02 8.57D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-05 8.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-07 8.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-09 6.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 2.79D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-14 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001907692 -0.000135871 0.003714598 2 1 0.000226516 0.000548823 -0.000025896 3 6 0.012702950 0.031282027 -0.000144002 4 1 0.000921393 0.002142817 0.000071662 5 1 -0.000815474 -0.000323385 -0.000163277 6 6 -0.011733521 -0.029777495 -0.003598404 7 1 -0.000528386 -0.000280020 -0.000079027 8 1 -0.000010253 -0.000856012 0.000224346 9 6 0.001907692 0.000135871 0.003714598 10 1 -0.000226516 -0.000548823 -0.000025896 11 6 -0.012702950 -0.031282027 -0.000144002 12 1 -0.000921393 -0.002142817 0.000071662 13 1 0.000815474 0.000323385 -0.000163277 14 6 0.011733521 0.029777495 -0.003598404 15 1 0.000528386 0.000280020 -0.000079027 16 1 0.000010252 0.000856012 0.000224346 ------------------------------------------------------------------- Cartesian Forces: Max 0.031282027 RMS 0.009579649 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0033003631 Current lowest Hessian eigenvalue = 0.0004466956 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011618 at pt 45 Maximum DWI gradient std dev = 0.006447646 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.57136 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016102 1.439461 0.029147 2 1 0 -0.917223 2.026528 0.008522 3 6 0 0.481860 1.044881 1.196360 4 1 0 0.062822 1.369538 2.130650 5 1 0 1.412920 0.520514 1.265428 6 6 0 0.385589 0.782667 -1.225552 7 1 0 1.446999 0.585321 -1.286522 8 1 0 0.053757 1.295975 -2.117541 9 6 0 0.016102 -1.439461 0.029147 10 1 0 0.917223 -2.026528 0.008522 11 6 0 -0.481860 -1.044881 1.196360 12 1 0 -0.062822 -1.369538 2.130650 13 1 0 -1.412920 -0.520514 1.265428 14 6 0 -0.385589 -0.782667 -1.225552 15 1 0 -1.446999 -0.585321 -1.286522 16 1 0 -0.053757 -1.295975 -2.117541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075682 0.000000 3 C 1.328927 2.081351 0.000000 4 H 2.104147 2.428076 1.074193 0.000000 5 H 2.101180 3.045892 1.070796 1.814445 0.000000 6 C 1.472074 2.183448 2.437967 3.422380 2.707234 7 H 2.145042 3.056757 2.703219 3.769351 2.553001 8 H 2.152612 2.448807 3.350860 4.248838 3.727351 9 C 2.879103 3.589513 2.784111 3.508415 2.705734 10 H 3.589513 4.448871 3.321755 4.094715 2.883220 11 C 2.784111 3.321755 2.301274 2.645561 2.458744 12 H 3.508415 4.094715 2.645561 2.741956 2.549258 13 H 2.705734 2.883220 2.458744 2.549258 3.011496 14 C 2.578497 3.114025 3.155639 4.012125 3.337349 15 H 2.806812 2.963032 3.541576 4.216408 3.989293 16 H 3.477398 4.037913 4.092485 5.016540 4.110384 6 7 8 9 10 6 C 0.000000 7 H 1.081321 0.000000 8 H 1.081315 1.771086 0.000000 9 C 2.578497 2.806812 3.477398 0.000000 10 H 3.114025 2.963032 4.037913 1.075682 0.000000 11 C 3.155639 3.541576 4.092485 1.328927 2.081351 12 H 4.012125 4.216408 5.016540 2.104147 2.428076 13 H 3.337349 3.989293 4.110384 2.101180 3.045892 14 C 1.744989 2.287682 2.304219 1.472074 2.183448 15 H 2.287682 3.121799 2.546004 2.145042 3.056757 16 H 2.304219 2.546004 2.594178 2.152612 2.448807 11 12 13 14 15 11 C 0.000000 12 H 1.074193 0.000000 13 H 1.070796 1.814445 0.000000 14 C 2.437967 3.422380 2.707234 0.000000 15 H 2.703219 3.769351 2.553001 1.081321 0.000000 16 H 3.350860 4.248838 3.727351 1.081315 1.771086 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5719632 3.9977797 2.4506999 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5762442490 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000016 Rot= 1.000000 0.000000 0.000000 0.000152 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. 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) = -231.647014717 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.66D-02 7.71D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-03 1.35D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-05 7.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 7.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-10 6.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-12 2.95D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001988286 -0.000259649 0.002289764 2 1 0.000274154 0.000617140 -0.000174053 3 6 0.012484975 0.030320973 0.000259957 4 1 0.001207223 0.002723016 0.000032536 5 1 -0.000648323 0.000015759 -0.000038003 6 6 -0.010855970 -0.026747545 -0.002527796 7 1 -0.000584195 -0.000545554 -0.000016765 8 1 -0.000101324 -0.001006382 0.000174360 9 6 0.001988286 0.000259650 0.002289764 10 1 -0.000274154 -0.000617140 -0.000174053 11 6 -0.012484975 -0.030320973 0.000259957 12 1 -0.001207223 -0.002723016 0.000032536 13 1 0.000648323 -0.000015759 -0.000038003 14 6 0.010855970 0.026747545 -0.002527796 15 1 0.000584195 0.000545554 -0.000016765 16 1 0.000101323 0.001006382 0.000174360 ------------------------------------------------------------------- Cartesian Forces: Max 0.030320973 RMS 0.008980800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008707 at pt 33 Maximum DWI gradient std dev = 0.005511189 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.88555 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017578 1.439245 0.030550 2 1 0 -0.914567 2.032486 0.006328 3 6 0 0.491193 1.067975 1.196559 4 1 0 0.074876 1.396745 2.130624 5 1 0 1.409069 0.521231 1.265674 6 6 0 0.377675 0.763387 -1.227086 7 1 0 1.442322 0.579685 -1.286385 8 1 0 0.052543 1.286735 -2.116502 9 6 0 0.017578 -1.439245 0.030550 10 1 0 0.914567 -2.032486 0.006328 11 6 0 -0.491193 -1.067975 1.196559 12 1 0 -0.074876 -1.396745 2.130624 13 1 0 -1.409069 -0.521231 1.265674 14 6 0 -0.377675 -0.763387 -1.227086 15 1 0 -1.442322 -0.579685 -1.286385 16 1 0 -0.052543 -1.286735 -2.116502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075692 0.000000 3 C 1.325242 2.079205 0.000000 4 H 2.102538 2.428126 1.074191 0.000000 5 H 2.098476 3.044525 1.070608 1.815141 0.000000 6 C 1.481437 2.191304 2.445346 3.430313 2.708554 7 H 2.145802 3.055596 2.703347 3.770073 2.552945 8 H 2.153604 2.449052 3.349126 4.248609 3.723610 9 C 2.878704 3.594773 2.805359 3.529367 2.702821 10 H 3.594773 4.457548 3.347948 4.120357 2.889975 11 C 2.805359 3.347948 2.351034 2.695877 2.478174 12 H 3.529367 4.120357 2.695877 2.797501 2.574657 13 H 2.702821 2.889975 2.478174 2.574657 3.004767 14 C 2.561816 3.102655 3.159568 4.018108 3.325139 15 H 2.800052 2.961937 3.552221 4.228961 3.981890 16 H 3.470161 4.033203 4.100814 5.025473 4.104164 6 7 8 9 10 6 C 0.000000 7 H 1.082006 0.000000 8 H 1.081973 1.766494 0.000000 9 C 2.561816 2.800052 3.470161 0.000000 10 H 3.102655 2.961937 4.033203 1.075692 0.000000 11 C 3.159568 3.552221 4.100814 1.325242 2.079205 12 H 4.018108 4.228961 5.025473 2.102538 2.428126 13 H 3.325139 3.981890 4.104164 2.098476 3.044525 14 C 1.703406 2.262686 2.275774 1.481437 2.191304 15 H 2.262686 3.108908 2.531252 2.145802 3.055596 16 H 2.275774 2.531252 2.575614 2.153604 2.449052 11 12 13 14 15 11 C 0.000000 12 H 1.074191 0.000000 13 H 1.070608 1.815141 0.000000 14 C 2.445346 3.430313 2.708554 0.000000 15 H 2.703347 3.770073 2.552945 1.082006 0.000000 16 H 3.349126 4.248609 3.723610 1.081973 1.766494 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5686257 3.9789076 2.4423016 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4841762924 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000033 Rot= 1.000000 0.000000 0.000000 0.000175 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. 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) = -231.652587431 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-02 6.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-05 7.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-07 6.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.75D-10 6.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-12 3.04D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001853775 -0.000237902 0.001134590 2 1 0.000310186 0.000643214 -0.000303006 3 6 0.011719877 0.028468031 0.000336028 4 1 0.001408068 0.003144773 -0.000054186 5 1 -0.000462906 0.000343395 0.000093977 6 6 -0.009094722 -0.022077594 -0.001387489 7 1 -0.000549198 -0.000664492 0.000050744 8 1 -0.000135456 -0.001009692 0.000129343 9 6 0.001853775 0.000237903 0.001134590 10 1 -0.000310186 -0.000643215 -0.000303006 11 6 -0.011719877 -0.028468032 0.000336029 12 1 -0.001408068 -0.003144772 -0.000054187 13 1 0.000462906 -0.000343395 0.000093977 14 6 0.009094722 0.022077594 -0.001387489 15 1 0.000549198 0.000664492 0.000050744 16 1 0.000135456 0.001009692 0.000129343 ------------------------------------------------------------------- Cartesian Forces: Max 0.028468032 RMS 0.008008733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006364 at pt 33 Maximum DWI gradient std dev = 0.005024282 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 2.19969 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019045 1.439129 0.031206 2 1 0 -0.911334 2.039273 0.002744 3 6 0 0.500866 1.091985 1.196771 4 1 0 0.089849 1.430697 2.129681 5 1 0 1.406390 0.525344 1.267194 6 6 0 0.370633 0.746302 -1.227852 7 1 0 1.437618 0.572904 -1.285509 8 1 0 0.051198 1.277026 -2.115601 9 6 0 0.019045 -1.439129 0.031206 10 1 0 0.911334 -2.039273 0.002744 11 6 0 -0.500866 -1.091985 1.196771 12 1 0 -0.089849 -1.430697 2.129681 13 1 0 -1.406390 -0.525344 1.267194 14 6 0 -0.370633 -0.746302 -1.227852 15 1 0 -1.437618 -0.572904 -1.285509 16 1 0 -0.051198 -1.277026 -2.115601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075714 0.000000 3 C 1.322633 2.077826 0.000000 4 H 2.101316 2.428290 1.074235 0.000000 5 H 2.096314 3.043461 1.070521 1.815717 0.000000 6 C 1.488988 2.197631 2.452602 3.438061 2.710511 7 H 2.146148 3.054081 2.703454 3.770386 2.553337 8 H 2.154064 2.448443 3.347873 4.248238 3.720870 9 C 2.878511 3.600792 2.827938 3.555913 2.703988 10 H 3.600792 4.467287 3.376235 4.152035 2.901926 11 C 2.827938 3.376235 2.402747 2.753759 2.501667 12 H 3.555913 4.152035 2.753759 2.867031 2.609351 13 H 2.703988 2.901926 2.501667 2.609351 3.002612 14 C 2.546556 3.092920 3.165060 4.027952 3.316647 15 H 2.791840 2.959737 3.562484 4.243948 3.976283 16 H 3.462270 4.028035 4.109599 5.037269 4.100780 6 7 8 9 10 6 C 0.000000 7 H 1.082520 0.000000 8 H 1.082500 1.762669 0.000000 9 C 2.546556 2.791840 3.462270 0.000000 10 H 3.092920 2.959737 4.028035 1.075714 0.000000 11 C 3.165060 3.562484 4.109599 1.322633 2.077826 12 H 4.027952 4.243948 5.037269 2.101316 2.428290 13 H 3.316647 3.976283 4.100780 2.096314 3.043461 14 C 1.666535 2.239062 2.249421 1.488988 2.197631 15 H 2.239062 3.095135 2.515525 2.146148 3.054081 16 H 2.249421 2.515525 2.556104 2.154064 2.448443 11 12 13 14 15 11 C 0.000000 12 H 1.074235 0.000000 13 H 1.070521 1.815717 0.000000 14 C 2.452602 3.438061 2.710511 0.000000 15 H 2.703454 3.770386 2.553337 1.082520 0.000000 16 H 3.347873 4.248238 3.720870 1.082500 1.762669 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5669705 3.9519917 2.4315346 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3422891591 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000050 Rot= 1.000000 0.000000 0.000000 0.000192 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. 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) = -231.657561273 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-02 6.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-05 7.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 5.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.04D-10 5.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.75D-12 2.94D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001534818 0.000033070 0.000335072 2 1 0.000328210 0.000633078 -0.000393191 3 6 0.010600278 0.026149966 0.000177919 4 1 0.001502284 0.003358893 -0.000179958 5 1 -0.000285111 0.000622014 0.000208716 6 6 -0.006780136 -0.016580562 -0.000365239 7 1 -0.000440511 -0.000639137 0.000117890 8 1 -0.000105797 -0.000871604 0.000098789 9 6 0.001534817 -0.000033070 0.000335072 10 1 -0.000328209 -0.000633078 -0.000393191 11 6 -0.010600278 -0.026149966 0.000177919 12 1 -0.001502284 -0.003358893 -0.000179958 13 1 0.000285111 -0.000622014 0.000208716 14 6 0.006780136 0.016580562 -0.000365239 15 1 0.000440511 0.000639137 0.000117890 16 1 0.000105797 0.000871604 0.000098789 ------------------------------------------------------------------- Cartesian Forces: Max 0.026149966 RMS 0.006879466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004334 at pt 33 Maximum DWI gradient std dev = 0.004927640 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 2.51374 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020355 1.439417 0.031270 2 1 0 -0.907571 2.046830 -0.002150 3 6 0 0.510811 1.117113 1.196813 4 1 0 0.107352 1.471146 2.127405 5 1 0 1.405029 0.533150 1.270061 6 6 0 0.364973 0.732237 -1.227820 7 1 0 1.433565 0.566047 -1.283716 8 1 0 0.050347 1.268041 -2.114724 9 6 0 0.020355 -1.439417 0.031270 10 1 0 0.907571 -2.046830 -0.002150 11 6 0 -0.510811 -1.117113 1.196813 12 1 0 -0.107352 -1.471146 2.127405 13 1 0 -1.405029 -0.533150 1.270061 14 6 0 -0.364973 -0.732237 -1.227820 15 1 0 -1.433565 -0.566047 -1.283716 16 1 0 -0.050347 -1.268041 -2.114724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075741 0.000000 3 C 1.320799 2.076943 0.000000 4 H 2.100262 2.428268 1.074300 0.000000 5 H 2.094671 3.042675 1.070516 1.816272 0.000000 6 C 1.494619 2.202223 2.459318 3.445271 2.713073 7 H 2.146123 3.052220 2.703363 3.770118 2.554149 8 H 2.153986 2.446852 3.346801 4.247371 3.719139 9 C 2.879122 3.607781 2.852171 3.587859 2.709787 10 H 3.607781 4.478034 3.406679 4.189452 2.919295 11 C 2.852171 3.406679 2.456720 2.819079 2.529659 12 H 3.587859 4.189452 2.819079 2.950115 2.653212 13 H 2.709787 2.919295 2.529659 2.653212 3.005565 14 C 2.533802 3.085433 3.172686 4.041723 3.312631 15 H 2.783565 2.957398 3.573044 4.261493 3.973364 16 H 3.454927 4.023204 4.119482 5.052096 4.101119 6 7 8 9 10 6 C 0.000000 7 H 1.082882 0.000000 8 H 1.082900 1.759733 0.000000 9 C 2.533802 2.783565 3.454927 0.000000 10 H 3.085433 2.957398 4.023204 1.075741 0.000000 11 C 3.172686 3.573044 4.119482 1.320799 2.076943 12 H 4.041723 4.261493 5.052096 2.100262 2.428268 13 H 3.312631 3.973364 4.101119 2.094671 3.042675 14 C 1.636309 2.218874 2.227152 1.494619 2.202223 15 H 2.218874 3.082542 2.501289 2.146123 3.052220 16 H 2.227152 2.501289 2.538081 2.153986 2.446852 11 12 13 14 15 11 C 0.000000 12 H 1.074300 0.000000 13 H 1.070516 1.816272 0.000000 14 C 2.459318 3.445271 2.713073 0.000000 15 H 2.703363 3.770118 2.554149 1.082882 0.000000 16 H 3.346801 4.247371 3.719139 1.082900 1.759733 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5675615 3.9149106 2.4177673 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1236051524 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000067 Rot= 1.000000 0.000000 0.000000 0.000200 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. 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) = -231.661890646 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-02 5.87D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 9.70D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 7.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-10 4.93D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-12 2.77D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001087227 0.000585711 -0.000130654 2 1 0.000323953 0.000597358 -0.000436327 3 6 0.009292851 0.023649371 -0.000076717 4 1 0.001487046 0.003348563 -0.000321356 5 1 -0.000129754 0.000832106 0.000288149 6 6 -0.004387177 -0.011228818 0.000415981 7 1 -0.000296854 -0.000519233 0.000178139 8 1 -0.000029622 -0.000648152 0.000082785 9 6 0.001087227 -0.000585711 -0.000130654 10 1 -0.000323953 -0.000597358 -0.000436327 11 6 -0.009292850 -0.023649372 -0.000076717 12 1 -0.001487047 -0.003348563 -0.000321356 13 1 0.000129754 -0.000832106 0.000288149 14 6 0.004387177 0.011228818 0.000415981 15 1 0.000296854 0.000519233 0.000178139 16 1 0.000029621 0.000648152 0.000082785 ------------------------------------------------------------------- Cartesian Forces: Max 0.023649372 RMS 0.005804071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002419 at pt 33 Maximum DWI gradient std dev = 0.005027842 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 2.82767 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021332 1.440519 0.030899 2 1 0 -0.903456 2.055018 -0.008096 3 6 0 0.520834 1.143249 1.196564 4 1 0 0.126503 1.516720 2.123528 5 1 0 1.405085 0.544732 1.274140 6 6 0 0.361038 0.721689 -1.227036 7 1 0 1.430669 0.559994 -1.280882 8 1 0 0.050577 1.260780 -2.113774 9 6 0 0.021332 -1.440519 0.030899 10 1 0 0.903456 -2.055018 -0.008096 11 6 0 -0.520834 -1.143249 1.196564 12 1 0 -0.126503 -1.516720 2.123528 13 1 0 -1.405085 -0.544732 1.274140 14 6 0 -0.361038 -0.721689 -1.227036 15 1 0 -1.430669 -0.559994 -1.280882 16 1 0 -0.050577 -1.260780 -2.113774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075766 0.000000 3 C 1.319503 2.076327 0.000000 4 H 2.099228 2.427839 1.074356 0.000000 5 H 2.093502 3.042114 1.070579 1.816864 0.000000 6 C 1.498440 2.205114 2.465174 3.451574 2.716106 7 H 2.145787 3.050118 2.702910 3.769109 2.555196 8 H 2.153392 2.444356 3.345638 4.245703 3.718249 9 C 2.881354 3.616011 2.878217 3.624283 2.720596 10 H 3.616011 4.489692 3.438970 4.231406 2.941847 11 C 2.878217 3.438970 2.512597 2.890284 2.562121 12 H 3.624283 4.231406 2.890284 3.043974 2.704960 13 H 2.720596 2.941847 2.562121 2.704960 3.013966 14 C 2.524469 3.080606 3.182691 4.058873 3.313441 15 H 2.776518 2.955711 3.584291 4.281067 3.973671 16 H 3.449274 4.019427 4.130884 5.069575 4.105702 6 7 8 9 10 6 C 0.000000 7 H 1.083123 0.000000 8 H 1.083194 1.757686 0.000000 9 C 2.524469 2.776518 3.449274 0.000000 10 H 3.080606 2.955711 4.019427 1.075766 0.000000 11 C 3.182691 3.584291 4.130884 1.319503 2.076327 12 H 4.058873 4.281067 5.069575 2.099228 2.427839 13 H 3.313441 3.973671 4.105702 2.093502 3.042114 14 C 1.613918 2.203594 2.210410 1.498440 2.205114 15 H 2.203594 3.072723 2.490586 2.145787 3.050118 16 H 2.210410 2.490586 2.523587 2.153392 2.444356 11 12 13 14 15 11 C 0.000000 12 H 1.074356 0.000000 13 H 1.070579 1.816864 0.000000 14 C 2.465174 3.451574 2.716106 0.000000 15 H 2.702910 3.769109 2.555196 1.083123 0.000000 16 H 3.345638 4.245703 3.718249 1.083194 1.757686 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5706988 3.8669586 2.4007150 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8086124516 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000080 Rot= 1.000000 0.000000 0.000000 0.000194 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. 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) = -231.665630753 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-02 5.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-03 8.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 7.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-10 4.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-12 2.58D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 2.64D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000593090 0.001328941 -0.000349711 2 1 0.000298866 0.000549194 -0.000437280 3 6 0.007949958 0.021166334 -0.000312945 4 1 0.001378595 0.003143115 -0.000442251 5 1 -0.000005588 0.000966351 0.000323931 6 6 -0.002399764 -0.006941274 0.000918923 7 1 -0.000163830 -0.000376730 0.000224345 8 1 0.000060044 -0.000423986 0.000074988 9 6 0.000593090 -0.001328941 -0.000349711 10 1 -0.000298866 -0.000549194 -0.000437280 11 6 -0.007949958 -0.021166334 -0.000312945 12 1 -0.001378595 -0.003143115 -0.000442251 13 1 0.000005588 -0.000966351 0.000323931 14 6 0.002399764 0.006941274 0.000918923 15 1 0.000163830 0.000376730 0.000224345 16 1 -0.000060044 0.000423986 0.000074988 ------------------------------------------------------------------- Cartesian Forces: Max 0.021166334 RMS 0.004925878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000843 at pt 32 Maximum DWI gradient std dev = 0.005254165 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 3.14159 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021831 1.442801 0.030237 2 1 0 -0.899240 2.063651 -0.014725 3 6 0 0.530675 1.170032 1.195990 4 1 0 0.146099 1.565122 2.118101 5 1 0 1.406522 0.559798 1.279067 6 6 0 0.358777 0.714373 -1.225614 7 1 0 1.429048 0.555057 -1.277019 8 1 0 0.052181 1.255490 -2.112731 9 6 0 0.021831 -1.442801 0.030237 10 1 0 0.899240 -2.063651 -0.014725 11 6 0 -0.530675 -1.170032 1.195990 12 1 0 -0.146099 -1.565122 2.118101 13 1 0 -1.406522 -0.559798 1.279067 14 6 0 -0.358777 -0.714373 -1.225614 15 1 0 -1.429048 -0.555057 -1.277019 16 1 0 -0.052181 -1.255490 -2.112731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075789 0.000000 3 C 1.318578 2.075824 0.000000 4 H 2.098175 2.426976 1.074376 0.000000 5 H 2.092717 3.041712 1.070698 1.817504 0.000000 6 C 1.500877 2.206673 2.470089 3.456796 2.719392 7 H 2.145241 3.047977 2.702044 3.767364 2.556190 8 H 2.152412 2.441302 3.344234 4.243187 3.717865 9 C 2.885932 3.625686 2.905994 3.663635 2.736302 10 H 3.625686 4.502128 3.472518 4.275999 2.968791 11 C 2.905994 3.472518 2.569506 2.964689 2.598451 12 H 3.663635 4.275999 2.964689 3.143853 2.762226 13 H 2.736302 2.968791 2.598451 2.762226 3.027658 14 C 2.518749 3.078274 3.194726 4.078165 3.318617 15 H 2.771392 2.954948 3.596140 4.301522 3.977051 16 H 3.445869 4.016944 4.143733 5.088724 4.114290 6 7 8 9 10 6 C 0.000000 7 H 1.083284 0.000000 8 H 1.083414 1.756355 0.000000 9 C 2.518749 2.771392 3.445869 0.000000 10 H 3.078274 2.954948 4.016944 1.075789 0.000000 11 C 3.194726 3.596140 4.143733 1.318578 2.075824 12 H 4.078165 4.301522 5.088724 2.098175 2.426976 13 H 3.318617 3.977051 4.114290 2.092717 3.041712 14 C 1.598812 2.193265 2.199142 1.500877 2.206673 15 H 2.193265 3.066115 2.484056 2.145241 3.047977 16 H 2.199142 2.484056 2.513149 2.152412 2.441302 11 12 13 14 15 11 C 0.000000 12 H 1.074376 0.000000 13 H 1.070698 1.817504 0.000000 14 C 2.470089 3.456796 2.719392 0.000000 15 H 2.702044 3.767364 2.556190 1.083284 0.000000 16 H 3.344234 4.243187 3.717865 1.083414 1.756355 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5763421 3.8096764 2.3807294 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4000741152 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000091 Rot= 1.000000 0.000000 0.000000 0.000176 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. 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) = -231.668881555 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-02 5.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-03 7.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-05 6.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-07 4.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-12 2.47D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141204 0.002073127 -0.000435437 2 1 0.000261201 0.000499070 -0.000412317 3 6 0.006694962 0.018828639 -0.000481697 4 1 0.001209992 0.002817118 -0.000511860 5 1 0.000082795 0.001029692 0.000321197 6 6 -0.001050214 -0.004110084 0.001198586 7 1 -0.000069644 -0.000266804 0.000253012 8 1 0.000134030 -0.000263101 0.000068516 9 6 0.000141204 -0.002073127 -0.000435436 10 1 -0.000261200 -0.000499070 -0.000412317 11 6 -0.006694962 -0.018828639 -0.000481697 12 1 -0.001209992 -0.002817118 -0.000511860 13 1 -0.000082795 -0.001029692 0.000321197 14 6 0.001050214 0.004110084 0.001198586 15 1 0.000069644 0.000266804 0.000253012 16 1 -0.000134030 0.000263101 0.000068516 ------------------------------------------------------------------- Cartesian Forces: Max 0.018828639 RMS 0.004257658 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000104 at pt 78 Maximum DWI gradient std dev = 0.005703492 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 3.45563 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021798 1.446421 0.029372 2 1 0 -0.895125 2.072574 -0.021759 3 6 0 0.540137 1.197125 1.195119 4 1 0 0.165106 1.614190 2.111440 5 1 0 1.409160 0.577795 1.284414 6 6 0 0.357824 0.709392 -1.223670 7 1 0 1.428474 0.550940 -1.272232 8 1 0 0.055119 1.251644 -2.111646 9 6 0 0.021798 -1.446421 0.029372 10 1 0 0.895125 -2.072574 -0.021759 11 6 0 -0.540137 -1.197125 1.195119 12 1 0 -0.165106 -1.614190 2.111440 13 1 0 -1.409160 -0.577795 1.284414 14 6 0 -0.357824 -0.709392 -1.223670 15 1 0 -1.428474 -0.550940 -1.272232 16 1 0 -0.055119 -1.251644 -2.111646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.317909 2.075374 0.000000 4 H 2.097162 2.425849 1.074354 0.000000 5 H 2.092196 3.041411 1.070862 1.818175 0.000000 6 C 1.502477 2.207427 2.474199 3.461034 2.722703 7 H 2.144609 3.046008 2.700837 3.765082 2.556861 8 H 2.151236 2.438139 3.342591 4.240047 3.717624 9 C 2.893171 3.636851 2.935299 3.704442 2.756330 10 H 3.636851 4.515223 3.506814 4.321538 2.999129 11 C 2.935299 3.506814 2.626676 3.039820 2.637816 12 H 3.704442 4.321538 3.039820 3.245224 2.822602 13 H 2.756330 2.999129 2.637816 2.822602 3.046033 14 C 2.516061 3.077762 3.208065 4.098225 3.327096 15 H 2.768098 2.954822 3.608183 4.321635 3.982794 16 H 3.444507 4.015428 4.157583 5.108421 4.126038 6 7 8 9 10 6 C 0.000000 7 H 1.083400 0.000000 8 H 1.083591 1.755478 0.000000 9 C 2.516061 2.768098 3.444507 0.000000 10 H 3.077762 2.954822 4.015428 1.075816 0.000000 11 C 3.208065 3.608183 4.157583 1.317909 2.075374 12 H 4.098225 4.321635 5.108421 2.097162 2.425849 13 H 3.327096 3.982794 4.126038 2.092196 3.041411 14 C 1.589058 2.186700 2.191960 1.502477 2.207427 15 H 2.186700 3.062073 2.480922 2.144609 3.046008 16 H 2.191960 2.480922 2.505714 2.151236 2.438139 11 12 13 14 15 11 C 0.000000 12 H 1.074354 0.000000 13 H 1.070862 1.818175 0.000000 14 C 2.474199 3.461034 2.722703 0.000000 15 H 2.700837 3.765082 2.556861 1.083400 0.000000 16 H 3.342591 4.240047 3.717624 1.083591 1.755478 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5842744 3.7459258 2.3585888 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9203399106 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000101 Rot= 1.000000 0.000000 0.000000 0.000152 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. 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) = -231.671731131 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-03 7.45D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-05 6.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.39D-08 4.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 2.37D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211355 0.002647167 -0.000473309 2 1 0.000220958 0.000450355 -0.000378944 3 6 0.005591281 0.016689303 -0.000590244 4 1 0.001019468 0.002452591 -0.000526973 5 1 0.000137167 0.001037421 0.000294598 6 6 -0.000253958 -0.002504043 0.001347074 7 1 -0.000014543 -0.000204537 0.000267011 8 1 0.000182785 -0.000176446 0.000060789 9 6 -0.000211355 -0.002647167 -0.000473309 10 1 -0.000220958 -0.000450355 -0.000378944 11 6 -0.005591281 -0.016689303 -0.000590244 12 1 -0.001019468 -0.002452591 -0.000526974 13 1 -0.000137167 -0.001037421 0.000294598 14 6 0.000253958 0.002504043 0.001347074 15 1 0.000014543 0.000204537 0.000267011 16 1 -0.000182785 0.000176446 0.000060789 ------------------------------------------------------------------- Cartesian Forces: Max 0.016689303 RMS 0.003734189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000456 at pt 70 Maximum DWI gradient std dev = 0.006140385 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 3.76982 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021260 1.451318 0.028329 2 1 0 -0.891217 2.081660 -0.029095 3 6 0 0.549128 1.224341 1.193985 4 1 0 0.182909 1.662586 2.103905 5 1 0 1.412766 0.598159 1.289861 6 6 0 0.357801 0.705806 -1.221263 7 1 0 1.428649 0.547108 -1.266607 8 1 0 0.059238 1.248469 -2.110579 9 6 0 0.021260 -1.451318 0.028329 10 1 0 0.891217 -2.081660 -0.029095 11 6 0 -0.549128 -1.224341 1.193985 12 1 0 -0.182909 -1.662586 2.103905 13 1 0 -1.412766 -0.598159 1.289861 14 6 0 -0.357801 -0.705806 -1.221263 15 1 0 -1.428649 -0.547108 -1.266607 16 1 0 -0.059238 -1.248469 -2.110579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.317428 2.074973 0.000000 4 H 2.096267 2.424677 1.074304 0.000000 5 H 2.091835 3.041177 1.071059 1.818852 0.000000 6 C 1.503647 2.207778 2.477682 3.464500 2.725854 7 H 2.143989 3.044349 2.699392 3.762514 2.557027 8 H 2.150013 2.435189 3.340766 4.236586 3.717248 9 C 2.902947 3.649363 2.965898 3.745737 2.779947 10 H 3.649363 4.528831 3.541553 4.367009 3.032010 11 C 2.965898 3.541553 2.683694 3.114190 2.679501 12 H 3.745737 4.367009 3.114190 3.345234 2.884408 13 H 2.779947 3.032010 2.679501 2.884408 3.068355 14 C 2.515536 3.078273 3.222020 4.118056 3.337809 15 H 2.766101 2.954775 3.619966 4.340532 3.990088 16 H 3.444593 4.014290 4.171936 5.127841 4.140026 6 7 8 9 10 6 C 0.000000 7 H 1.083493 0.000000 8 H 1.083747 1.754845 0.000000 9 C 2.515536 2.766101 3.444593 0.000000 10 H 3.078273 2.954775 4.014290 1.075851 0.000000 11 C 3.222020 3.619966 4.171936 1.317428 2.074973 12 H 4.118056 4.340532 5.127841 2.096267 2.424677 13 H 3.337809 3.990088 4.140026 2.091835 3.041177 14 C 1.582634 2.182488 2.187234 1.503647 2.207778 15 H 2.182488 3.059650 2.479959 2.143989 3.044349 16 H 2.187234 2.479959 2.499747 2.150013 2.435189 11 12 13 14 15 11 C 0.000000 12 H 1.074304 0.000000 13 H 1.071059 1.818852 0.000000 14 C 2.477682 3.464500 2.725854 0.000000 15 H 2.699392 3.762514 2.557027 1.083493 0.000000 16 H 3.340766 4.236586 3.717248 1.083747 1.754845 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5943265 3.6784483 2.3351044 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3967679184 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000111 Rot= 1.000000 0.000000 0.000000 0.000129 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. 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) = -231.674240368 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-02 4.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-03 7.36D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 6.82D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.79D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-10 3.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-12 2.28D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.95D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000451849 0.002978583 -0.000499858 2 1 0.000183900 0.000401580 -0.000346903 3 6 0.004648590 0.014754769 -0.000659790 4 1 0.000835731 0.002103738 -0.000506020 5 1 0.000165055 0.001007879 0.000258615 6 6 0.000197068 -0.001666423 0.001428405 7 1 0.000015028 -0.000178056 0.000272514 8 1 0.000212437 -0.000140320 0.000053036 9 6 -0.000451849 -0.002978583 -0.000499858 10 1 -0.000183900 -0.000401580 -0.000346903 11 6 -0.004648590 -0.014754769 -0.000659790 12 1 -0.000835731 -0.002103738 -0.000506020 13 1 -0.000165055 -0.001007878 0.000258615 14 6 -0.000197068 0.001666423 0.001428405 15 1 -0.000015028 0.000178056 0.000272514 16 1 -0.000212437 0.000140320 0.000053036 ------------------------------------------------------------------- Cartesian Forces: Max 0.014754769 RMS 0.003297155 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 69 Maximum DWI gradient std dev = 0.006337493 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 4.08408 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020285 1.457290 0.027100 2 1 0 -0.887572 2.090758 -0.036745 3 6 0 0.557623 1.251590 1.192612 4 1 0 0.199233 1.709714 2.095759 5 1 0 1.417132 0.620441 1.295231 6 6 0 0.358469 0.702947 -1.218413 7 1 0 1.429372 0.543090 -1.260152 8 1 0 0.064462 1.245389 -2.109556 9 6 0 0.020285 -1.457290 0.027100 10 1 0 0.887572 -2.090758 -0.036745 11 6 0 -0.557623 -1.251590 1.192612 12 1 0 -0.199233 -1.709714 2.095759 13 1 0 -1.417132 -0.620441 1.295231 14 6 0 -0.358469 -0.702947 -1.218413 15 1 0 -1.429372 -0.543090 -1.260152 16 1 0 -0.064462 -1.245389 -2.109556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.317083 2.074634 0.000000 4 H 2.095533 2.423615 1.074242 0.000000 5 H 2.091564 3.040995 1.071277 1.819515 0.000000 6 C 1.504589 2.207935 2.480667 3.467372 2.728732 7 H 2.143428 3.043062 2.697770 3.759838 2.556582 8 H 2.148810 2.432604 3.338796 4.233017 3.716564 9 C 2.914862 3.662912 2.997529 3.786989 2.806475 10 H 3.662912 4.542710 3.576517 4.411912 3.066789 11 C 2.997529 3.576517 2.740379 3.187134 2.722992 12 H 3.786989 4.411912 3.187134 3.442566 2.946711 13 H 2.806475 3.066789 2.722992 2.946711 3.094001 14 C 2.516405 3.079136 3.236121 4.137112 3.350003 15 H 2.764789 2.954222 3.631125 4.357707 3.998295 16 H 3.445537 4.012971 4.186431 5.146537 4.155601 6 7 8 9 10 6 C 0.000000 7 H 1.083573 0.000000 8 H 1.083891 1.754335 0.000000 9 C 2.516405 2.764789 3.445537 0.000000 10 H 3.079136 2.954222 4.012971 1.075892 0.000000 11 C 3.236121 3.631125 4.186431 1.317083 2.074634 12 H 4.137112 4.357707 5.146537 2.095533 2.423615 13 H 3.350003 3.998295 4.155601 2.091564 3.040995 14 C 1.578144 2.179616 2.183809 1.504589 2.207935 15 H 2.179616 3.058137 2.480259 2.143428 3.043062 16 H 2.183809 2.480259 2.494113 2.148810 2.432604 11 12 13 14 15 11 C 0.000000 12 H 1.074242 0.000000 13 H 1.071277 1.819515 0.000000 14 C 2.480667 3.467372 2.728732 0.000000 15 H 2.697770 3.759838 2.556582 1.083573 0.000000 16 H 3.338796 4.233017 3.716564 1.083891 1.754335 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6064173 3.6092861 2.3109309 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8521647068 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000120 Rot= 1.000000 0.000000 0.000000 0.000108 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. 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) = -231.676452664 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.99D-02 4.49D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 7.29D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-08 4.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-10 3.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-12 2.20D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595457 0.003080042 -0.000520642 2 1 0.000151095 0.000350813 -0.000318399 3 6 0.003852665 0.013015725 -0.000703180 4 1 0.000672790 0.001793717 -0.000468541 5 1 0.000175435 0.000956806 0.000222262 6 6 0.000470119 -0.001235259 0.001467104 7 1 0.000031212 -0.000171168 0.000274496 8 1 0.000232392 -0.000128320 0.000046900 9 6 -0.000595457 -0.003080042 -0.000520641 10 1 -0.000151095 -0.000350813 -0.000318399 11 6 -0.003852665 -0.013015725 -0.000703180 12 1 -0.000672790 -0.001793717 -0.000468541 13 1 -0.000175435 -0.000956806 0.000222262 14 6 -0.000470119 0.001235259 0.001467104 15 1 -0.000031212 0.000171168 0.000274496 16 1 -0.000232392 0.000128320 0.000046900 ------------------------------------------------------------------- Cartesian Forces: Max 0.013015725 RMS 0.002915969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000571 at pt 69 Maximum DWI gradient std dev = 0.006345604 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.39837 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018954 1.464080 0.025674 2 1 0 -0.884243 2.099660 -0.044741 3 6 0 0.565625 1.278823 1.191012 4 1 0 0.213984 1.755402 2.087157 5 1 0 1.422113 0.644336 1.300458 6 6 0 0.359730 0.700421 -1.215131 7 1 0 1.430554 0.538548 -1.252804 8 1 0 0.070843 1.242102 -2.108577 9 6 0 0.018954 -1.464080 0.025674 10 1 0 0.884243 -2.099660 -0.044741 11 6 0 -0.565625 -1.278823 1.191012 12 1 0 -0.213984 -1.755402 2.087157 13 1 0 -1.422113 -0.644336 1.300458 14 6 0 -0.359730 -0.700421 -1.215131 15 1 0 -1.430554 -0.538548 -1.252804 16 1 0 -0.070843 -1.242102 -2.108577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075939 0.000000 3 C 1.316839 2.074361 0.000000 4 H 2.094957 2.422727 1.074177 0.000000 5 H 2.091347 3.040856 1.071506 1.820148 0.000000 6 C 1.505381 2.207974 2.483236 3.469774 2.731299 7 H 2.142939 3.042165 2.695986 3.757142 2.555466 8 H 2.147642 2.430435 3.336682 4.229439 3.715479 9 C 2.928406 3.677087 3.029914 3.827900 2.835375 10 H 3.677087 4.556515 3.611474 4.455978 3.102963 11 C 3.029914 3.611474 2.796655 3.258434 2.767963 12 H 3.827900 4.455978 3.258434 3.536793 3.009062 13 H 2.835375 3.102963 2.767963 3.009062 3.122547 14 C 2.518093 3.079835 3.250109 4.155157 3.363262 15 H 2.763628 2.952628 3.641401 4.372877 4.007003 16 H 3.446903 4.011036 4.200886 5.164334 4.172421 6 7 8 9 10 6 C 0.000000 7 H 1.083645 0.000000 8 H 1.084030 1.753896 0.000000 9 C 2.518093 2.763628 3.446903 0.000000 10 H 3.079835 2.952628 4.011036 1.075939 0.000000 11 C 3.250109 3.641401 4.200886 1.316839 2.074361 12 H 4.155157 4.372877 5.164334 2.094957 2.422727 13 H 3.363262 4.007003 4.172421 2.091347 3.040856 14 C 1.574796 2.177518 2.181063 1.505381 2.207974 15 H 2.177518 3.057136 2.481383 2.142939 3.042165 16 H 2.181063 2.481383 2.488241 2.147642 2.430435 11 12 13 14 15 11 C 0.000000 12 H 1.074177 0.000000 13 H 1.071506 1.820148 0.000000 14 C 2.483236 3.469774 2.731299 0.000000 15 H 2.695986 3.757142 2.555466 1.083645 0.000000 16 H 3.336682 4.229439 3.715479 1.084030 1.753896 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6204777 3.5398301 2.2865441 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3025439797 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000124 Rot= 1.000000 0.000000 0.000000 0.000090 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. 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) = -231.678402830 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-02 4.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-03 7.22D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-05 6.62D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.78D-08 3.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-10 3.50D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-12 2.13D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666747 0.003002949 -0.000531693 2 1 0.000121705 0.000297610 -0.000292443 3 6 0.003184120 0.011459735 -0.000725915 4 1 0.000533994 0.001526818 -0.000426297 5 1 0.000175583 0.000895575 0.000189404 6 6 0.000656496 -0.001004664 0.001468919 7 1 0.000040574 -0.000172980 0.000275121 8 1 0.000248494 -0.000124557 0.000042905 9 6 -0.000666747 -0.003002949 -0.000531692 10 1 -0.000121705 -0.000297610 -0.000292443 11 6 -0.003184120 -0.011459735 -0.000725915 12 1 -0.000533994 -0.001526818 -0.000426297 13 1 -0.000175583 -0.000895575 0.000189404 14 6 -0.000656496 0.001004664 0.001468919 15 1 -0.000040574 0.000172980 0.000275121 16 1 -0.000248494 0.000124557 0.000042905 ------------------------------------------------------------------- Cartesian Forces: Max 0.011459735 RMS 0.002576951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000547 at pt 68 Maximum DWI gradient std dev = 0.006289784 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 4.71268 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017338 1.471428 0.024047 2 1 0 -0.881306 2.108107 -0.053098 3 6 0 0.573148 1.306014 1.189196 4 1 0 0.227136 1.799663 2.078187 5 1 0 1.427631 0.669658 1.305535 6 6 0 0.361570 0.698000 -1.211439 7 1 0 1.432176 0.533249 -1.244474 8 1 0 0.078518 1.238493 -2.107631 9 6 0 0.017338 -1.471428 0.024047 10 1 0 0.881306 -2.108107 -0.053098 11 6 0 -0.573148 -1.306014 1.189196 12 1 0 -0.227136 -1.799663 2.078187 13 1 0 -1.427631 -0.669658 1.305535 14 6 0 -0.361570 -0.698000 -1.211439 15 1 0 -1.432176 -0.533249 -1.244474 16 1 0 -0.078518 -1.238493 -2.107631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075989 0.000000 3 C 1.316666 2.074147 0.000000 4 H 2.094516 2.422015 1.074113 0.000000 5 H 2.091168 3.040758 1.071739 1.820740 0.000000 6 C 1.506051 2.207917 2.485457 3.471797 2.733578 7 H 2.142526 3.041670 2.694039 3.754465 2.553658 8 H 2.146508 2.428702 3.334409 4.225881 3.713944 9 C 2.943061 3.691420 3.062790 3.868274 2.866250 10 H 3.691420 4.569821 3.646159 4.498998 3.140116 11 C 3.062790 3.646159 2.852487 3.328060 2.814237 12 H 3.868274 4.498998 3.328060 3.627879 3.071285 13 H 2.866250 3.140116 2.814237 3.071285 3.153774 14 C 2.520186 3.079954 3.263866 4.172114 3.377408 15 H 2.762181 2.949507 3.650611 4.385871 4.015971 16 H 3.448401 4.008155 4.215240 5.181205 4.190373 6 7 8 9 10 6 C 0.000000 7 H 1.083712 0.000000 8 H 1.084164 1.753511 0.000000 9 C 2.520186 2.762181 3.448401 0.000000 10 H 3.079954 2.949507 4.008155 1.075989 0.000000 11 C 3.263866 3.650611 4.215240 1.316666 2.074147 12 H 4.172114 4.385871 5.181205 2.094516 2.422015 13 H 3.377408 4.015971 4.190373 2.091168 3.040758 14 C 1.572179 2.175912 2.178725 1.506051 2.207917 15 H 2.175912 3.056458 2.483205 2.142526 3.041670 16 H 2.178725 2.483205 2.481959 2.146508 2.428702 11 12 13 14 15 11 C 0.000000 12 H 1.074113 0.000000 13 H 1.071739 1.820740 0.000000 14 C 2.485457 3.471797 2.733578 0.000000 15 H 2.694039 3.754465 2.553658 1.083712 0.000000 16 H 3.334409 4.225881 3.713944 1.084164 1.753511 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6363985 3.4710206 2.2622794 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7583740102 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000121 Rot= 1.000000 0.000000 0.000000 0.000075 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. 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) = -231.680120842 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-02 4.17D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-03 7.16D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.78D-06 6.51D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-08 3.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-10 3.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.06D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000689220 0.002804447 -0.000529833 2 1 0.000095039 0.000242977 -0.000267719 3 6 0.002624619 0.010073332 -0.000731757 4 1 0.000417765 0.001299521 -0.000384539 5 1 0.000170267 0.000831430 0.000160874 6 6 0.000795236 -0.000874395 0.001437503 7 1 0.000045663 -0.000177658 0.000274550 8 1 0.000262528 -0.000122402 0.000040922 9 6 -0.000689220 -0.002804447 -0.000529833 10 1 -0.000095039 -0.000242977 -0.000267719 11 6 -0.002624619 -0.010073332 -0.000731758 12 1 -0.000417765 -0.001299521 -0.000384539 13 1 -0.000170267 -0.000831430 0.000160874 14 6 -0.000795236 0.000874395 0.001437503 15 1 -0.000045663 0.000177658 0.000274550 16 1 -0.000262528 0.000122402 0.000040922 ------------------------------------------------------------------- Cartesian Forces: Max 0.010073332 RMS 0.002273688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000510 at pt 68 Maximum DWI gradient std dev = 0.006259026 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.02700 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015497 1.479090 0.022226 2 1 0 -0.878853 2.115817 -0.061802 3 6 0 0.580213 1.333142 1.187178 4 1 0 0.238677 1.842558 2.068901 5 1 0 1.433658 0.696311 1.310470 6 6 0 0.364007 0.695542 -1.207370 7 1 0 1.434241 0.527022 -1.235078 8 1 0 0.087642 1.234538 -2.106702 9 6 0 0.015497 -1.479090 0.022226 10 1 0 0.878853 -2.115817 -0.061802 11 6 0 -0.580213 -1.333142 1.187178 12 1 0 -0.238677 -1.842558 2.068901 13 1 0 -1.433658 -0.696311 1.310470 14 6 0 -0.364007 -0.695542 -1.207370 15 1 0 -1.434241 -0.527022 -1.235078 16 1 0 -0.087642 -1.234538 -2.106702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.316543 2.073983 0.000000 4 H 2.094180 2.421454 1.074052 0.000000 5 H 2.091021 3.040696 1.071971 1.821284 0.000000 6 C 1.506611 2.207761 2.487395 3.473514 2.735630 7 H 2.142192 3.041587 2.691935 3.751837 2.551171 8 H 2.145408 2.427422 3.331965 4.222340 3.711942 9 C 2.958343 3.705439 3.095911 3.907945 2.898814 10 H 3.705439 4.582167 3.680279 4.540754 3.177893 11 C 3.095911 3.680279 2.907861 3.396040 2.861740 12 H 3.907945 4.540754 3.396040 3.715904 3.133333 13 H 2.898814 3.177893 2.861740 3.133333 3.187616 14 C 2.522377 3.079144 3.277341 4.187974 3.392399 15 H 2.760097 2.944423 3.658628 4.396571 4.025072 16 H 3.449828 4.004062 4.229498 5.197178 4.209465 6 7 8 9 10 6 C 0.000000 7 H 1.083775 0.000000 8 H 1.084294 1.753180 0.000000 9 C 2.522377 2.760097 3.449828 0.000000 10 H 3.079144 2.944423 4.004062 1.076041 0.000000 11 C 3.277341 3.658628 4.229498 1.316543 2.073983 12 H 4.187974 4.396571 5.197178 2.094180 2.421454 13 H 3.392399 4.025072 4.209465 2.091021 3.040696 14 C 1.570069 2.174655 2.176693 1.506611 2.207761 15 H 2.174655 3.056011 2.485750 2.142192 3.041587 16 H 2.176693 2.485750 2.475291 2.145408 2.427422 11 12 13 14 15 11 C 0.000000 12 H 1.074052 0.000000 13 H 1.071971 1.821284 0.000000 14 C 2.487395 3.473514 2.735630 0.000000 15 H 2.691935 3.751837 2.551171 1.083775 0.000000 16 H 3.331965 4.222340 3.711942 1.084294 1.753180 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6540331 3.4035120 2.2383787 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2265375151 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000111 Rot= 1.000000 0.000000 0.000000 0.000060 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. 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) = -231.681633314 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-02 4.03D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-03 7.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.65D-06 6.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-08 3.59D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-10 3.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-12 1.99D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000681229 0.002533738 -0.000514578 2 1 0.000071139 0.000188778 -0.000243428 3 6 0.002158304 0.008842107 -0.000724952 4 1 0.000321308 0.001106411 -0.000345250 5 1 0.000162081 0.000768416 0.000136173 6 6 0.000899716 -0.000796658 0.001379099 7 1 0.000047136 -0.000182074 0.000272177 8 1 0.000273993 -0.000119990 0.000040761 9 6 -0.000681230 -0.002533737 -0.000514578 10 1 -0.000071139 -0.000188778 -0.000243428 11 6 -0.002158304 -0.008842107 -0.000724952 12 1 -0.000321308 -0.001106411 -0.000345250 13 1 -0.000162081 -0.000768416 0.000136173 14 6 -0.000899716 0.000796658 0.001379099 15 1 -0.000047136 0.000182074 0.000272177 16 1 -0.000273993 0.000119990 0.000040760 ------------------------------------------------------------------- Cartesian Forces: Max 0.008842107 RMS 0.002002538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000466 at pt 68 Maximum DWI gradient std dev = 0.006315671 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.34132 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013476 1.486850 0.020224 2 1 0 -0.876973 2.122515 -0.070810 3 6 0 0.586843 1.360187 1.184965 4 1 0 0.248611 1.884154 2.059333 5 1 0 1.440198 0.724249 1.315273 6 6 0 0.367061 0.692952 -1.202960 7 1 0 1.436750 0.519752 -1.224560 8 1 0 0.098342 1.230245 -2.105774 9 6 0 0.013476 -1.486850 0.020224 10 1 0 0.876973 -2.122515 -0.070810 11 6 0 -0.586843 -1.360187 1.184965 12 1 0 -0.248611 -1.884154 2.059333 13 1 0 -1.440198 -0.724249 1.315273 14 6 0 -0.367061 -0.692952 -1.202960 15 1 0 -1.436750 -0.519752 -1.224560 16 1 0 -0.098342 -1.230245 -2.105774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076097 0.000000 3 C 1.316453 2.073855 0.000000 4 H 2.093921 2.421005 1.073993 0.000000 5 H 2.090904 3.040667 1.072199 1.821780 0.000000 6 C 1.507070 2.207494 2.489114 3.474988 2.737535 7 H 2.141943 3.041924 2.689700 3.749296 2.548055 8 H 2.144345 2.426615 3.329336 4.218801 3.709470 9 C 2.973822 3.718696 3.129056 3.946760 2.932856 10 H 3.718696 4.593105 3.713538 4.581020 3.215978 11 C 3.129056 3.713538 2.962765 3.462405 2.910455 12 H 3.946760 4.581020 3.462405 3.800969 3.195225 13 H 2.932856 3.215978 2.910455 3.195225 3.224100 14 C 2.524428 3.077114 3.290516 4.202746 3.408245 15 H 2.757108 2.937016 3.665367 4.404901 4.034243 16 H 3.451039 3.998543 4.243675 5.212290 4.229741 6 7 8 9 10 6 C 0.000000 7 H 1.083836 0.000000 8 H 1.084420 1.752904 0.000000 9 C 2.524428 2.757108 3.451039 0.000000 10 H 3.077114 2.937016 3.998543 1.076097 0.000000 11 C 3.290516 3.665367 4.243675 1.316453 2.073855 12 H 4.202746 4.404901 5.212290 2.093921 2.421005 13 H 3.408245 4.034243 4.229741 2.090904 3.040667 14 C 1.568332 2.173672 2.174940 1.507070 2.207494 15 H 2.173672 3.055744 2.489083 2.141943 3.041924 16 H 2.174940 2.489083 2.468339 2.144345 2.426615 11 12 13 14 15 11 C 0.000000 12 H 1.073993 0.000000 13 H 1.072199 1.821780 0.000000 14 C 2.489114 3.474988 2.737535 0.000000 15 H 2.689700 3.749296 2.548055 1.083836 0.000000 16 H 3.329336 4.218801 3.709470 1.084420 1.752904 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6732250 3.3377690 2.2150220 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7117884647 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000095 Rot= 1.000000 0.000000 0.000000 0.000045 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. 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) = -231.682964145 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-02 3.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 7.05D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.55D-06 6.32D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-08 3.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-10 3.05D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-12 1.93D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-15 9.94D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000655427 0.002229379 -0.000487058 2 1 0.000050584 0.000137180 -0.000219236 3 6 0.001771938 0.007751246 -0.000709857 4 1 0.000242162 0.000942334 -0.000309181 5 1 0.000152121 0.000708372 0.000114421 6 6 0.000972945 -0.000746381 0.001301289 7 1 0.000045047 -0.000184318 0.000267328 8 1 0.000281628 -0.000117177 0.000042294 9 6 -0.000655427 -0.002229379 -0.000487058 10 1 -0.000050585 -0.000137180 -0.000219236 11 6 -0.001771938 -0.007751246 -0.000709857 12 1 -0.000242162 -0.000942334 -0.000309181 13 1 -0.000152121 -0.000708372 0.000114421 14 6 -0.000972945 0.000746381 0.001301289 15 1 -0.000045047 0.000184318 0.000267328 16 1 -0.000281628 0.000117177 0.000042294 ------------------------------------------------------------------- Cartesian Forces: Max 0.007751246 RMS 0.001760817 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000421 at pt 68 Maximum DWI gradient std dev = 0.006527833 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.65564 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011311 1.494525 0.018063 2 1 0 -0.875737 2.127969 -0.080055 3 6 0 0.593069 1.387128 1.182563 4 1 0 0.256963 1.924510 2.049509 5 1 0 1.447264 0.753437 1.319933 6 6 0 0.370736 0.690168 -1.198246 7 1 0 1.439683 0.511383 -1.212907 8 1 0 0.110676 1.225631 -2.104821 9 6 0 0.011311 -1.494525 0.018063 10 1 0 0.875737 -2.127969 -0.080055 11 6 0 -0.593069 -1.387128 1.182563 12 1 0 -0.256963 -1.924510 2.049509 13 1 0 -1.447264 -0.753437 1.319933 14 6 0 -0.370736 -0.690168 -1.198246 15 1 0 -1.439683 -0.511383 -1.212907 16 1 0 -0.110676 -1.225631 -2.104821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076156 0.000000 3 C 1.316385 2.073750 0.000000 4 H 2.093712 2.420630 1.073937 0.000000 5 H 2.090818 3.040664 1.072420 1.822227 0.000000 6 C 1.507434 2.207106 2.490670 3.476271 2.739368 7 H 2.141784 3.042675 2.687371 3.746880 2.544391 8 H 2.143320 2.426294 3.326512 4.215245 3.706531 9 C 2.989136 3.730810 3.162029 3.984586 2.968192 10 H 3.730810 4.602246 3.745666 4.619579 3.254091 11 C 3.162029 3.745666 3.017187 3.527194 2.960379 12 H 3.984586 4.619579 3.527194 3.883179 3.257004 13 H 2.968192 3.254091 2.960379 3.257004 3.263275 14 C 2.526159 3.073642 3.303382 4.216452 3.424959 15 H 2.753035 2.927041 3.670790 4.410844 4.043453 16 H 3.451922 3.991445 4.257777 5.226568 4.251215 6 7 8 9 10 6 C 0.000000 7 H 1.083894 0.000000 8 H 1.084542 1.752689 0.000000 9 C 2.526159 2.753035 3.451922 0.000000 10 H 3.073642 2.927041 3.991445 1.076156 0.000000 11 C 3.303382 3.670790 4.257777 1.316385 2.073750 12 H 4.216452 4.410844 5.226568 2.093712 2.420630 13 H 3.424959 4.043453 4.251215 2.090818 3.040664 14 C 1.566880 2.172915 2.173459 1.507434 2.207106 15 H 2.172915 3.055618 2.493260 2.141784 3.042675 16 H 2.173459 2.493260 2.461236 2.143320 2.426294 11 12 13 14 15 11 C 0.000000 12 H 1.073937 0.000000 13 H 1.072420 1.822227 0.000000 14 C 2.490670 3.476271 2.739368 0.000000 15 H 2.687371 3.746880 2.544391 1.083894 0.000000 16 H 3.326512 4.215245 3.706531 1.084542 1.752689 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6938342 3.2741098 2.1923420 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2174773098 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000073 Rot= 1.000000 0.000000 0.000000 0.000029 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. 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) = -231.684134770 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-02 3.79D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.82D-04 7.02D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-06 6.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.26D-08 3.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-10 2.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-12 1.87D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-15 9.75D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000619806 0.001920258 -0.000448931 2 1 0.000034090 0.000090236 -0.000195084 3 6 0.001454579 0.006786169 -0.000690103 4 1 0.000178462 0.000802837 -0.000276646 5 1 0.000140673 0.000651773 0.000094778 6 6 0.001014438 -0.000708498 0.001211148 7 1 0.000039462 -0.000183121 0.000259490 8 1 0.000284161 -0.000114181 0.000045349 9 6 -0.000619806 -0.001920258 -0.000448931 10 1 -0.000034090 -0.000090236 -0.000195084 11 6 -0.001454579 -0.006786169 -0.000690103 12 1 -0.000178462 -0.000802837 -0.000276646 13 1 -0.000140673 -0.000651773 0.000094778 14 6 -0.001014438 0.000708498 0.001211148 15 1 -0.000039462 0.000183121 0.000259490 16 1 -0.000284161 0.000114181 0.000045349 ------------------------------------------------------------------- Cartesian Forces: Max 0.006786169 RMS 0.001546061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 68 Maximum DWI gradient std dev = 0.006990446 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.96996 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009028 1.501975 0.015773 2 1 0 -0.875178 2.132022 -0.089445 3 6 0 0.598930 1.413940 1.179972 4 1 0 0.263808 1.963691 2.039449 5 1 0 1.454867 0.783825 1.324419 6 6 0 0.375008 0.687154 -1.193264 7 1 0 1.442992 0.501932 -1.200156 8 1 0 0.124609 1.220714 -2.103812 9 6 0 0.009028 -1.501975 0.015773 10 1 0 0.875178 -2.132022 -0.089445 11 6 0 -0.598930 -1.413940 1.179972 12 1 0 -0.263808 -1.963691 2.039449 13 1 0 -1.454867 -0.783825 1.324419 14 6 0 -0.375008 -0.687154 -1.193264 15 1 0 -1.442992 -0.501932 -1.200156 16 1 0 -0.124609 -1.220714 -2.103812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.316329 2.073657 0.000000 4 H 2.093533 2.420292 1.073886 0.000000 5 H 2.090761 3.040683 1.072632 1.822628 0.000000 6 C 1.507710 2.206587 2.492110 3.477405 2.741198 7 H 2.141713 3.043811 2.684998 3.744630 2.540292 8 H 2.142338 2.426465 3.323486 4.211651 3.703137 9 C 3.004005 3.741500 3.194668 4.021320 3.004644 10 H 3.741500 4.609318 3.776451 4.656267 3.291992 11 C 3.194668 3.776451 3.071120 3.590461 3.011498 12 H 4.021320 4.656267 3.590461 3.962664 3.318728 13 H 3.004644 3.291992 3.011498 3.318728 3.305159 14 C 2.527450 3.068606 3.315932 4.229125 3.442521 15 H 2.747796 2.914413 3.674918 4.414465 4.052683 16 H 3.452396 3.982696 4.271786 5.240030 4.273837 6 7 8 9 10 6 C 0.000000 7 H 1.083949 0.000000 8 H 1.084658 1.752534 0.000000 9 C 2.527450 2.747796 3.452396 0.000000 10 H 3.068606 2.914413 3.982696 1.076218 0.000000 11 C 3.315932 3.674918 4.271786 1.316329 2.073657 12 H 4.229125 4.414465 5.240030 2.093533 2.420292 13 H 3.442521 4.052683 4.273837 2.090761 3.040683 14 C 1.565647 2.172349 2.172251 1.507710 2.206587 15 H 2.172349 3.055593 2.498295 2.141713 3.043811 16 H 2.172251 2.498295 2.454114 2.142338 2.426465 11 12 13 14 15 11 C 0.000000 12 H 1.073886 0.000000 13 H 1.072632 1.822628 0.000000 14 C 2.492110 3.477405 2.741198 0.000000 15 H 2.684998 3.744630 2.540292 1.083949 0.000000 16 H 3.323486 4.211651 3.703137 1.084658 1.752534 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7157543 3.2127172 2.1704234 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7457327105 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000049 Rot= 1.000000 0.000000 0.000000 0.000013 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. 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) = -231.685164161 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 3.69D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.42D-04 6.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-06 6.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-08 3.02D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-10 2.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.81D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-15 9.47D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000579119 0.001626955 -0.000401918 2 1 0.000022141 0.000049614 -0.000171049 3 6 0.001197020 0.005932855 -0.000668194 4 1 0.000128717 0.000684109 -0.000247733 5 1 0.000127780 0.000598335 0.000076616 6 6 0.001023219 -0.000673100 0.001114359 7 1 0.000030758 -0.000177698 0.000248326 8 1 0.000280613 -0.000111095 0.000049591 9 6 -0.000579119 -0.001626955 -0.000401918 10 1 -0.000022141 -0.000049614 -0.000171049 11 6 -0.001197020 -0.005932855 -0.000668194 12 1 -0.000128717 -0.000684109 -0.000247733 13 1 -0.000127780 -0.000598335 0.000076616 14 6 -0.001023219 0.000673100 0.001114359 15 1 -0.000030758 0.000177698 0.000248326 16 1 -0.000280613 0.000111095 0.000049591 ------------------------------------------------------------------- Cartesian Forces: Max 0.005932855 RMS 0.001355697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000332 at pt 69 Maximum DWI gradient std dev = 0.007815061 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.28428 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006651 1.509107 0.013393 2 1 0 -0.875287 2.134613 -0.098869 3 6 0 0.604483 1.440607 1.177185 4 1 0 0.269287 2.001776 2.029162 5 1 0 1.463002 0.815336 1.328675 6 6 0 0.379814 0.683904 -1.188047 7 1 0 1.446600 0.491496 -1.186403 8 1 0 0.139993 1.215512 -2.102706 9 6 0 0.006651 -1.509107 0.013393 10 1 0 0.875287 -2.134613 -0.098869 11 6 0 -0.604483 -1.440607 1.177185 12 1 0 -0.269287 -2.001776 2.029162 13 1 0 -1.463002 -0.815336 1.328675 14 6 0 -0.379814 -0.683904 -1.188047 15 1 0 -1.446600 -0.491496 -1.186403 16 1 0 -0.139993 -1.215512 -2.102706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.316278 2.073566 0.000000 4 H 2.093368 2.419961 1.073840 0.000000 5 H 2.090733 3.040718 1.072832 1.822986 0.000000 6 C 1.507904 2.205933 2.493471 3.478424 2.743074 7 H 2.141724 3.045278 2.682633 3.742575 2.535894 8 H 2.141396 2.427118 3.320256 4.208000 3.699306 9 C 3.018243 3.750615 3.226860 4.056920 3.042032 10 H 3.750615 4.614195 3.805765 4.690998 3.329488 11 C 3.226860 3.805765 3.124578 3.652306 3.063776 12 H 4.056920 4.690998 3.652306 4.039615 3.380477 13 H 3.042032 3.329488 3.063776 3.380477 3.349715 14 C 2.528241 3.061999 3.328168 4.240830 3.460863 15 H 2.741418 2.899237 3.677840 4.415941 4.061922 16 H 3.452420 3.972323 4.285662 5.252693 4.297477 6 7 8 9 10 6 C 0.000000 7 H 1.084000 0.000000 8 H 1.084769 1.752436 0.000000 9 C 2.528241 2.741418 3.452420 0.000000 10 H 3.061999 2.899237 3.972323 1.076284 0.000000 11 C 3.328168 3.677840 4.285662 1.316278 2.073566 12 H 4.240830 4.415941 5.252693 2.093368 2.419961 13 H 3.460863 4.061922 4.297477 2.090733 3.040718 14 C 1.564586 2.171947 2.171308 1.507904 2.205933 15 H 2.171947 3.055631 2.504150 2.141724 3.045278 16 H 2.171308 2.504150 2.447094 2.141396 2.427118 11 12 13 14 15 11 C 0.000000 12 H 1.073840 0.000000 13 H 1.072832 1.822986 0.000000 14 C 2.493471 3.478424 2.743074 0.000000 15 H 2.682633 3.742575 2.535894 1.084000 0.000000 16 H 3.320256 4.208000 3.699306 1.084769 1.752436 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7389232 3.1536365 2.1492975 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2973688311 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000024 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. 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) = -231.686068739 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-02 3.67D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-04 6.96D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.41D-06 6.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-08 3.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-10 2.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-12 1.75D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-15 9.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000536033 0.001362737 -0.000347711 2 1 0.000014753 0.000016431 -0.000147272 3 6 0.000991178 0.005177887 -0.000645527 4 1 0.000091498 0.000582860 -0.000222304 5 1 0.000113616 0.000547418 0.000059548 6 6 0.000999301 -0.000633649 0.001015087 7 1 0.000019740 -0.000167752 0.000233709 8 1 0.000270434 -0.000107758 0.000054470 9 6 -0.000536033 -0.001362737 -0.000347711 10 1 -0.000014753 -0.000016431 -0.000147272 11 6 -0.000991178 -0.005177887 -0.000645527 12 1 -0.000091498 -0.000582860 -0.000222304 13 1 -0.000113617 -0.000547418 0.000059548 14 6 -0.000999301 0.000633649 0.001015087 15 1 -0.000019740 0.000167752 0.000233709 16 1 -0.000270434 0.000107758 0.000054470 ------------------------------------------------------------------- Cartesian Forces: Max 0.005177887 RMS 0.001186945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000291 at pt 69 Maximum DWI gradient std dev = 0.009086060 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.59860 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004200 1.515879 0.010969 2 1 0 -0.876009 2.135787 -0.108201 3 6 0 0.609804 1.467123 1.174187 4 1 0 0.273617 2.038874 2.018653 5 1 0 1.471656 0.847867 1.332621 6 6 0 0.385052 0.680438 -1.182621 7 1 0 1.450401 0.480255 -1.171800 8 1 0 0.156572 1.210049 -2.101455 9 6 0 0.004200 -1.515879 0.010969 10 1 0 0.876009 -2.135787 -0.108201 11 6 0 -0.609804 -1.467123 1.174187 12 1 0 -0.273617 -2.038874 2.018653 13 1 0 -1.471656 -0.847867 1.332621 14 6 0 -0.385052 -0.680438 -1.182621 15 1 0 -1.450401 -0.480255 -1.171800 16 1 0 -0.156572 -1.210049 -2.101455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076353 0.000000 3 C 1.316228 2.073468 0.000000 4 H 2.093203 2.419615 1.073798 0.000000 5 H 2.090731 3.040762 1.073018 1.823303 0.000000 6 C 1.508024 2.205152 2.494781 3.479356 2.745028 7 H 2.141804 3.047000 2.680329 3.740735 2.531346 8 H 2.140494 2.428224 3.316827 4.204276 3.695064 9 C 3.031770 3.758142 3.258549 4.091412 3.080176 10 H 3.758142 4.616915 3.833581 4.723788 3.366445 11 C 3.258549 3.833581 3.177617 3.712892 3.117171 12 H 4.091412 4.723788 3.712892 4.114303 3.442367 13 H 3.080176 3.366445 3.117171 3.442367 3.396851 14 C 2.528540 3.053938 3.340105 4.251665 3.479874 15 H 2.734043 2.881813 3.679726 4.415567 4.071172 16 H 3.451990 3.960463 4.299351 5.264584 4.321923 6 7 8 9 10 6 C 0.000000 7 H 1.084047 0.000000 8 H 1.084872 1.752384 0.000000 9 C 2.528540 2.734043 3.451990 0.000000 10 H 3.053938 2.881813 3.960463 1.076353 0.000000 11 C 3.340105 3.679726 4.299351 1.316228 2.073468 12 H 4.251665 4.415567 5.264584 2.093203 2.419615 13 H 3.479874 4.071172 4.321923 2.090731 3.040762 14 C 1.563663 2.171684 2.170611 1.508024 2.205152 15 H 2.171684 3.055688 2.510727 2.141804 3.047000 16 H 2.170611 2.510727 2.440274 2.140494 2.428224 11 12 13 14 15 11 C 0.000000 12 H 1.073798 0.000000 13 H 1.073018 1.823303 0.000000 14 C 2.494781 3.479356 2.745028 0.000000 15 H 2.680329 3.740735 2.531346 1.084047 0.000000 16 H 3.316827 4.204276 3.695064 1.084872 1.752384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7633274 3.0967759 2.1289363 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8717626332 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000002 Rot= 1.000000 0.000000 0.000000 -0.000017 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. 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) = -231.686862356 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-02 3.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.84D-04 6.94D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.42D-06 6.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-10 2.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-12 1.69D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-15 9.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000491900 0.001134388 -0.000287920 2 1 0.000011363 -0.000008903 -0.000123905 3 6 0.000829638 0.004508502 -0.000622728 4 1 0.000065202 0.000496162 -0.000199975 5 1 0.000098673 0.000498389 0.000043360 6 6 0.000944575 -0.000586234 0.000916193 7 1 0.000007600 -0.000153501 0.000215749 8 1 0.000253607 -0.000103799 0.000059226 9 6 -0.000491900 -0.001134388 -0.000287920 10 1 -0.000011363 0.000008903 -0.000123905 11 6 -0.000829638 -0.004508502 -0.000622728 12 1 -0.000065202 -0.000496162 -0.000199975 13 1 -0.000098673 -0.000498389 0.000043360 14 6 -0.000944575 0.000586234 0.000916193 15 1 -0.000007600 0.000153501 0.000215749 16 1 -0.000253607 0.000103799 0.000059226 ------------------------------------------------------------------- Cartesian Forces: Max 0.004508502 RMS 0.001036911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000256 at pt 69 Maximum DWI gradient std dev = 0.010827292 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 6.91294 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001696 1.522301 0.008554 2 1 0 -0.877266 2.135674 -0.117293 3 6 0 0.614994 1.493506 1.170958 4 1 0 0.277083 2.075121 2.007918 5 1 0 1.480820 0.881304 1.336152 6 6 0 0.390590 0.676806 -1.177011 7 1 0 1.454273 0.468465 -1.156548 8 1 0 0.173987 1.204359 -2.100010 9 6 0 0.001696 -1.522301 0.008554 10 1 0 0.877266 -2.135674 -0.117293 11 6 0 -0.614994 -1.493506 1.170958 12 1 0 -0.277083 -2.075121 2.007918 13 1 0 -1.480820 -0.881304 1.336152 14 6 0 -0.390590 -0.676806 -1.177011 15 1 0 -1.454273 -0.468465 -1.156548 16 1 0 -0.173987 -1.204359 -2.100010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.316176 2.073358 0.000000 4 H 2.093032 2.419237 1.073761 0.000000 5 H 2.090752 3.040808 1.073189 1.823582 0.000000 6 C 1.508083 2.204258 2.496060 3.480221 2.747073 7 H 2.141933 3.048887 2.678131 3.739113 2.526795 8 H 2.139625 2.429742 3.313205 4.200468 3.690446 9 C 3.044603 3.764198 3.289743 4.124893 3.118917 10 H 3.764198 4.617661 3.859964 4.754738 3.402784 11 C 3.289743 3.859964 3.230342 3.772453 3.171663 12 H 4.124893 4.754738 3.772453 4.187077 3.504560 13 H 3.118917 3.402784 3.171663 3.504560 3.446462 14 C 2.528413 3.044651 3.351777 4.261768 3.499410 15 H 2.725911 2.862608 3.680826 4.413759 4.080466 16 H 3.451144 3.947352 4.312795 5.275749 4.346905 6 7 8 9 10 6 C 0.000000 7 H 1.084088 0.000000 8 H 1.084968 1.752368 0.000000 9 C 2.528413 2.725911 3.451144 0.000000 10 H 3.044651 2.862608 3.947352 1.076423 0.000000 11 C 3.351777 3.680826 4.312795 1.316176 2.073358 12 H 4.261768 4.413759 5.275749 2.093032 2.419237 13 H 3.499410 4.080466 4.346905 2.090752 3.040808 14 C 1.562852 2.171539 2.170128 1.508083 2.204258 15 H 2.171539 3.055728 2.517874 2.141933 3.048887 16 H 2.170128 2.517874 2.433722 2.139625 2.429742 11 12 13 14 15 11 C 0.000000 12 H 1.073761 0.000000 13 H 1.073189 1.823582 0.000000 14 C 2.496060 3.480221 2.747073 0.000000 15 H 2.678131 3.739113 2.526795 1.084088 0.000000 16 H 3.313205 4.200468 3.690446 1.084968 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7890001 3.0419225 2.1092568 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4668900594 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 0.000016 Rot= 1.000000 0.000000 0.000000 -0.000031 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. 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) = -231.687556461 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-02 3.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.90D-04 6.92D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.44D-06 5.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-08 3.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-12 1.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-15 9.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000447165 0.000943027 -0.000224142 2 1 0.000010996 -0.000026631 -0.000101091 3 6 0.000705354 0.003912726 -0.000599967 4 1 0.000048058 0.000421550 -0.000180180 5 1 0.000083644 0.000450705 0.000027967 6 6 0.000862981 -0.000529427 0.000819489 7 1 -0.000004251 -0.000135641 0.000194880 8 1 0.000230742 -0.000098728 0.000063043 9 6 -0.000447165 -0.000943027 -0.000224142 10 1 -0.000010996 0.000026631 -0.000101091 11 6 -0.000705354 -0.003912726 -0.000599967 12 1 -0.000048058 -0.000421550 -0.000180180 13 1 -0.000083644 -0.000450705 0.000027967 14 6 -0.000862981 0.000529427 0.000819489 15 1 0.000004251 0.000135641 0.000194880 16 1 -0.000230742 0.000098728 0.000063043 ------------------------------------------------------------------- Cartesian Forces: Max 0.003912726 RMS 0.000902792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000226 at pt 69 Maximum DWI gradient std dev = 0.012992521 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 7.22728 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000839 1.528415 0.006212 2 1 0 -0.878977 2.134460 -0.125977 3 6 0 0.620177 1.519788 1.167470 4 1 0 0.280029 2.110673 1.996954 5 1 0 1.490511 0.915539 1.339134 6 6 0 0.396267 0.673083 -1.171237 7 1 0 1.458089 0.456437 -1.140888 8 1 0 0.191803 1.198488 -2.098324 9 6 0 -0.000839 -1.528415 0.006212 10 1 0 0.878977 -2.134460 -0.125977 11 6 0 -0.620177 -1.519788 1.167470 12 1 0 -0.280029 -2.110673 1.996954 13 1 0 -1.490511 -0.915539 1.339134 14 6 0 -0.396267 -0.673083 -1.171237 15 1 0 -1.458089 -0.456437 -1.140888 16 1 0 -0.191803 -1.198488 -2.098324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.316121 2.073231 0.000000 4 H 2.092851 2.418821 1.073727 0.000000 5 H 2.090795 3.040854 1.073344 1.823825 0.000000 6 C 1.508092 2.203279 2.497318 3.481036 2.749203 7 H 2.142090 3.050849 2.676065 3.737696 2.522367 8 H 2.138783 2.431618 3.309403 4.196566 3.685488 9 C 3.056830 3.768985 3.320501 4.157512 3.158119 10 H 3.768985 4.616717 3.885037 4.784008 3.438461 11 C 3.320501 3.885037 3.282911 3.831275 3.227273 12 H 4.157512 4.784008 3.831275 4.258337 3.567282 13 H 3.158119 3.438461 3.227273 3.567282 3.498476 14 C 2.527977 3.034448 3.363241 4.271312 3.519320 15 H 2.717341 2.842211 3.681463 4.411027 4.089874 16 H 3.449954 3.933307 4.325939 5.286254 4.372117 6 7 8 9 10 6 C 0.000000 7 H 1.084123 0.000000 8 H 1.085056 1.752371 0.000000 9 C 2.527977 2.717341 3.449954 0.000000 10 H 3.034448 2.842211 3.933307 1.076494 0.000000 11 C 3.363241 3.681463 4.325939 1.316121 2.073231 12 H 4.271312 4.411027 5.286254 2.092851 2.418821 13 H 3.519320 4.089874 4.372117 2.090795 3.040854 14 C 1.562136 2.171490 2.169814 1.508092 2.203279 15 H 2.171490 3.055721 2.525392 2.142090 3.050849 16 H 2.169814 2.525392 2.427477 2.138783 2.431618 11 12 13 14 15 11 C 0.000000 12 H 1.073727 0.000000 13 H 1.073344 1.823825 0.000000 14 C 2.497318 3.481036 2.749203 0.000000 15 H 2.676065 3.737696 2.522367 1.084123 0.000000 16 H 3.309403 4.196566 3.685488 1.085056 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.8160148 2.9887777 2.0901338 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0796105199 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 0.000028 Rot= 1.000000 0.000000 0.000000 -0.000044 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. 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) = -231.688160494 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-02 3.34D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-04 6.91D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-06 5.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-08 3.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-12 1.58D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-15 9.17D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000401860 0.000785481 -0.000157866 2 1 0.000012429 -0.000037721 -0.000078949 3 6 0.000611534 0.003379751 -0.000577309 4 1 0.000038100 0.000356854 -0.000162249 5 1 0.000069326 0.000404205 0.000013318 6 6 0.000760543 -0.000463881 0.000726076 7 1 -0.000014451 -0.000115281 0.000171821 8 1 0.000203037 -0.000092111 0.000065157 9 6 -0.000401860 -0.000785481 -0.000157866 10 1 -0.000012429 0.000037721 -0.000078949 11 6 -0.000611534 -0.003379751 -0.000577309 12 1 -0.000038100 -0.000356854 -0.000162249 13 1 -0.000069326 -0.000404205 0.000013318 14 6 -0.000760543 0.000463881 0.000726076 15 1 0.000014451 0.000115281 0.000171821 16 1 -0.000203037 0.000092111 0.000065157 ------------------------------------------------------------------- Cartesian Forces: Max 0.003379751 RMS 0.000782156 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 70 Maximum DWI gradient std dev = 0.015506624 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 7.54163 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003369 1.534283 0.004015 2 1 0 -0.881088 2.132333 -0.134050 3 6 0 0.625505 1.546019 1.163684 4 1 0 0.282837 2.145676 1.985763 5 1 0 1.500794 0.950489 1.341392 6 6 0 0.401909 0.669359 -1.165319 7 1 0 1.461727 0.444522 -1.125084 8 1 0 0.209535 1.192508 -2.096356 9 6 0 -0.003369 -1.534283 0.004015 10 1 0 0.881088 -2.132333 -0.134050 11 6 0 -0.625505 -1.546019 1.163684 12 1 0 -0.282837 -2.145676 1.985763 13 1 0 -1.500794 -0.950489 1.341392 14 6 0 -0.401909 -0.669359 -1.165319 15 1 0 -1.461727 -0.444522 -1.125084 16 1 0 -0.209535 -1.192508 -2.096356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076564 0.000000 3 C 1.316063 2.073089 0.000000 4 H 2.092661 2.418368 1.073697 0.000000 5 H 2.090855 3.040895 1.073483 1.824035 0.000000 6 C 1.508068 2.202246 2.498555 3.481811 2.751396 7 H 2.142254 3.052807 2.674139 3.736452 2.518141 8 H 2.137959 2.433798 3.305428 4.192564 3.680221 9 C 3.068574 3.772734 3.350906 4.189432 3.197683 10 H 3.772734 4.614394 3.908926 4.811743 3.473436 11 C 3.350906 3.908926 3.335524 3.889667 3.284094 12 H 4.189432 4.811743 3.889667 4.328475 3.630811 13 H 3.197683 3.473436 3.284094 3.630811 3.552920 14 C 2.527376 3.023674 3.374571 4.280493 3.539461 15 H 2.708697 2.821254 3.682017 4.407947 4.099523 16 H 3.448517 3.918698 4.338741 5.296187 4.397246 6 7 8 9 10 6 C 0.000000 7 H 1.084151 0.000000 8 H 1.085137 1.752380 0.000000 9 C 2.527376 2.708697 3.448517 0.000000 10 H 3.023674 2.821254 3.918698 1.076564 0.000000 11 C 3.374571 3.682017 4.338741 1.316063 2.073089 12 H 4.280493 4.407947 5.296187 2.092661 2.418368 13 H 3.539461 4.099523 4.397246 2.090855 3.040895 14 C 1.561503 2.171518 2.169618 1.508068 2.202246 15 H 2.171518 3.055648 2.533053 2.142254 3.052807 16 H 2.169618 2.533053 2.421553 2.137959 2.433798 11 12 13 14 15 11 C 0.000000 12 H 1.073697 0.000000 13 H 1.073483 1.824035 0.000000 14 C 2.498555 3.481811 2.751396 0.000000 15 H 2.674139 3.736452 2.518141 1.084151 0.000000 16 H 3.305428 4.192564 3.680221 1.085137 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.8444694 2.9370096 2.0714248 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7061928271 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 0.000031 Rot= 1.000000 0.000000 0.000000 -0.000056 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. 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) = -231.688682443 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.75D-02 3.26D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-04 6.89D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.53D-06 5.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-12 1.52D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-15 8.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000355918 0.000655671 -0.000090425 2 1 0.000014540 -0.000043711 -0.000057551 3 6 0.000541674 0.002900376 -0.000554950 4 1 0.000033304 0.000300303 -0.000145504 5 1 0.000056339 0.000359150 -0.000000654 6 6 0.000644733 -0.000392044 0.000636567 7 1 -0.000021917 -0.000093791 0.000147507 8 1 0.000172161 -0.000083686 0.000065010 9 6 -0.000355918 -0.000655671 -0.000090425 10 1 -0.000014540 0.000043711 -0.000057551 11 6 -0.000541674 -0.002900376 -0.000554950 12 1 -0.000033304 -0.000300303 -0.000145504 13 1 -0.000056339 -0.000359150 -0.000000654 14 6 -0.000644733 0.000392044 0.000636567 15 1 0.000021917 0.000093791 0.000147507 16 1 -0.000172161 0.000083686 0.000065010 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900376 RMS 0.000673142 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000185 at pt 70 Maximum DWI gradient std dev = 0.018309317 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 7.85598 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005846 1.539957 0.002050 2 1 0 -0.883608 2.129422 -0.141258 3 6 0 0.631152 1.572243 1.159555 4 1 0 0.285904 2.180235 1.974363 5 1 0 1.511807 0.986119 1.342697 6 6 0 0.407337 0.665742 -1.159279 7 1 0 1.465081 0.433092 -1.109420 8 1 0 0.226674 1.186518 -2.094071 9 6 0 -0.005846 -1.539957 0.002050 10 1 0 0.883608 -2.129422 -0.141258 11 6 0 -0.631152 -1.572243 1.159555 12 1 0 -0.285904 -2.180235 1.974363 13 1 0 -1.511807 -0.986119 1.342697 14 6 0 -0.407337 -0.665742 -1.159279 15 1 0 -1.465081 -0.433092 -1.109420 16 1 0 -0.226674 -1.186518 -2.094071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.316005 2.072935 0.000000 4 H 2.092465 2.417890 1.073669 0.000000 5 H 2.090931 3.040934 1.073609 1.824214 0.000000 6 C 1.508022 2.201197 2.499765 3.482550 2.753612 7 H 2.142401 3.054703 2.672330 3.735329 2.514140 8 H 2.137149 2.436242 3.301282 4.188453 3.674656 9 C 3.079936 3.775625 3.381031 4.220779 3.237540 10 H 3.775625 4.610944 3.931688 4.838001 3.507613 11 C 3.381031 3.931688 3.388392 3.947911 3.342309 12 H 4.220779 4.838001 3.947911 4.397803 3.695479 13 H 3.237540 3.507613 3.342309 3.695479 3.609980 14 C 2.526759 3.012663 3.385857 4.289508 3.559725 15 H 2.700354 2.800344 3.682907 4.405127 4.109610 16 H 3.446948 3.903908 4.351173 5.305650 4.421995 6 7 8 9 10 6 C 0.000000 7 H 1.084174 0.000000 8 H 1.085211 1.752381 0.000000 9 C 2.526759 2.700354 3.446948 0.000000 10 H 3.012663 2.800344 3.903908 1.076631 0.000000 11 C 3.385857 3.682907 4.351173 1.316005 2.072935 12 H 4.289508 4.405127 5.305650 2.092465 2.417890 13 H 3.559725 4.109610 4.421995 2.090931 3.040934 14 C 1.560943 2.171606 2.169487 1.508022 2.201197 15 H 2.171606 3.055507 2.540612 2.142401 3.054703 16 H 2.169487 2.540612 2.415952 2.137149 2.436242 11 12 13 14 15 11 C 0.000000 12 H 1.073669 0.000000 13 H 1.073609 1.824214 0.000000 14 C 2.499765 3.482550 2.753612 0.000000 15 H 2.672330 3.735329 2.514140 1.084174 0.000000 16 H 3.301282 4.188453 3.674656 1.085211 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.8744642 2.8863147 2.0529991 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3429998252 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 0.000026 Rot= 1.000000 0.000000 0.000000 -0.000068 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. 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) = -231.689129459 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-02 3.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-04 6.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.60D-06 5.82D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-08 3.23D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-12 1.46D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-15 8.72D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000309570 0.000546390 -0.000022898 2 1 0.000016621 -0.000046486 -0.000036898 3 6 0.000489613 0.002467432 -0.000533406 4 1 0.000031718 0.000250574 -0.000129328 5 1 0.000044917 0.000316209 -0.000014053 6 6 0.000523671 -0.000317556 0.000551297 7 1 -0.000026001 -0.000072617 0.000122956 8 1 0.000140029 -0.000073435 0.000062329 9 6 -0.000309570 -0.000546390 -0.000022898 10 1 -0.000016620 0.000046486 -0.000036898 11 6 -0.000489613 -0.002467432 -0.000533406 12 1 -0.000031718 -0.000250574 -0.000129328 13 1 -0.000044917 -0.000316209 -0.000014053 14 6 -0.000523671 0.000317556 0.000551297 15 1 0.000026001 0.000072617 0.000122956 16 1 -0.000140029 0.000073435 0.000062329 ------------------------------------------------------------------- Cartesian Forces: Max 0.002467432 RMS 0.000574559 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 70 Maximum DWI gradient std dev = 0.021419579 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 8.17032 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008199 1.545452 0.000422 2 1 0 -0.886638 2.125736 -0.147269 3 6 0 0.637318 1.598490 1.155027 4 1 0 0.289625 2.214376 1.962802 5 1 0 1.523783 1.022451 1.342749 6 6 0 0.412370 0.662343 -1.153151 7 1 0 1.468061 0.422523 -1.094198 8 1 0 0.242697 1.180656 -2.091446 9 6 0 -0.008199 -1.545452 0.000422 10 1 0 0.886638 -2.125736 -0.147269 11 6 0 -0.637318 -1.598490 1.155027 12 1 0 -0.289625 -2.214376 1.962802 13 1 0 -1.523783 -1.022451 1.342749 14 6 0 -0.412370 -0.662343 -1.153151 15 1 0 -1.468061 -0.422523 -1.094198 16 1 0 -0.242697 -1.180656 -2.091446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076697 0.000000 3 C 1.315947 2.072778 0.000000 4 H 2.092270 2.417406 1.073642 0.000000 5 H 2.091021 3.040974 1.073722 1.824361 0.000000 6 C 1.507968 2.200168 2.500932 3.483251 2.755800 7 H 2.142512 3.056504 2.670589 3.734259 2.510325 8 H 2.136347 2.438933 3.296953 4.184221 3.668774 9 C 3.090947 3.777710 3.410891 4.251581 3.277642 10 H 3.777710 4.606466 3.953226 4.862654 3.540790 11 C 3.410891 3.953226 3.441712 4.006204 3.402195 12 H 4.251581 4.862654 4.006204 4.466472 3.761644 13 H 3.277642 3.540790 3.402195 3.761644 3.670052 14 C 2.526256 3.001685 3.397190 4.298543 3.580048 15 H 2.692668 2.779991 3.684580 4.403174 4.120411 16 H 3.445363 3.889308 4.363218 5.314747 4.446103 6 7 8 9 10 6 C 0.000000 7 H 1.084191 0.000000 8 H 1.085281 1.752366 0.000000 9 C 2.526256 2.692668 3.445363 0.000000 10 H 3.001685 2.779991 3.889308 1.076697 0.000000 11 C 3.397190 3.684580 4.363218 1.315947 2.072778 12 H 4.298543 4.403174 5.314747 2.092270 2.417406 13 H 3.580048 4.120411 4.446103 2.091021 3.040974 14 C 1.560446 2.171735 2.169368 1.507968 2.200168 15 H 2.171735 3.055309 2.547818 2.142512 3.056504 16 H 2.169368 2.547818 2.410686 2.136347 2.438933 11 12 13 14 15 11 C 0.000000 12 H 1.073642 0.000000 13 H 1.073722 1.824361 0.000000 14 C 2.500932 3.483251 2.755800 0.000000 15 H 2.670589 3.734259 2.510325 1.084191 0.000000 16 H 3.296953 4.184221 3.668774 1.085281 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9060712 2.8364793 2.0347693 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9872056157 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000082 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. 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) = -231.689508393 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-02 3.11D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.23D-04 6.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.68D-06 5.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-08 3.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-10 2.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-12 1.40D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-15 8.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000263718 0.000451034 0.000044054 2 1 0.000018616 -0.000047976 -0.000016927 3 6 0.000449710 0.002076012 -0.000513579 4 1 0.000031623 0.000206813 -0.000113271 5 1 0.000034641 0.000276407 -0.000027070 6 6 0.000405046 -0.000244615 0.000470555 7 1 -0.000026534 -0.000053085 0.000099126 8 1 0.000108508 -0.000061596 0.000057111 9 6 -0.000263718 -0.000451034 0.000044055 10 1 -0.000018616 0.000047976 -0.000016927 11 6 -0.000449710 -0.002076012 -0.000513579 12 1 -0.000031623 -0.000206813 -0.000113271 13 1 -0.000034641 -0.000276407 -0.000027070 14 6 -0.000405047 0.000244615 0.000470556 15 1 0.000026534 0.000053085 0.000099126 16 1 -0.000108508 0.000061596 0.000057111 ------------------------------------------------------------------- Cartesian Forces: Max 0.002076012 RMS 0.000485889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 35 Maximum DWI gradient std dev = 0.025041551 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.48464 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010334 1.550720 -0.000736 2 1 0 -0.890380 2.121115 -0.151653 3 6 0 0.644224 1.624752 1.150037 4 1 0 0.294377 2.248007 1.951167 5 1 0 1.537057 1.059574 1.341163 6 6 0 0.416831 0.659281 -1.146988 7 1 0 1.470597 0.413190 -1.079752 8 1 0 0.257072 1.175105 -2.088468 9 6 0 -0.010334 -1.550720 -0.000736 10 1 0 0.890380 -2.121115 -0.151653 11 6 0 -0.644224 -1.624752 1.150037 12 1 0 -0.294377 -2.248007 1.951167 13 1 0 -1.537057 -1.059574 1.341163 14 6 0 -0.416831 -0.659281 -1.146988 15 1 0 -1.470597 -0.413190 -1.079752 16 1 0 -0.257072 -1.175105 -2.088468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076761 0.000000 3 C 1.315894 2.072628 0.000000 4 H 2.092083 2.416941 1.073614 0.000000 5 H 2.091124 3.041023 1.073827 1.824481 0.000000 6 C 1.507912 2.199193 2.502033 3.483907 2.757905 7 H 2.142572 3.058200 2.668845 3.733164 2.506603 8 H 2.135554 2.441891 3.292413 4.179851 3.662523 9 C 3.101508 3.778839 3.440398 4.281716 3.317943 10 H 3.778839 4.600828 3.973224 4.885314 3.572600 11 C 3.440398 3.973224 3.495621 4.064607 3.464118 12 H 4.281716 4.885314 4.064607 4.534398 3.829666 13 H 3.317943 3.572600 3.464118 3.829666 3.733760 14 C 2.525959 2.990910 3.408661 4.307749 3.600422 15 H 2.685959 2.760565 3.687497 4.402677 4.132292 16 H 3.443872 3.875229 4.374866 5.323574 4.469346 6 7 8 9 10 6 C 0.000000 7 H 1.084207 0.000000 8 H 1.085348 1.752331 0.000000 9 C 2.525959 2.685959 3.443872 0.000000 10 H 2.990910 2.760565 3.875229 1.076761 0.000000 11 C 3.408661 3.687497 4.374866 1.315894 2.072628 12 H 4.307749 4.402677 5.323574 2.092083 2.416941 13 H 3.600422 4.132292 4.469346 2.091124 3.041023 14 C 1.559999 2.171888 2.169217 1.507912 2.199193 15 H 2.171888 3.055081 2.554414 2.142572 3.058200 16 H 2.169217 2.554414 2.405792 2.135554 2.441891 11 12 13 14 15 11 C 0.000000 12 H 1.073614 0.000000 13 H 1.073827 1.824481 0.000000 14 C 2.502033 3.483907 2.757905 0.000000 15 H 2.668845 3.733164 2.506603 1.084207 0.000000 16 H 3.292413 4.179851 3.662523 1.085348 1.752331 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9392965 2.7874333 2.0167175 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6374393165 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000000 -0.000098 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. 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) = -231.689826225 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-02 3.09D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.34D-04 7.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-06 5.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-08 3.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-10 2.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.34D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-15 7.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219995 0.000365216 0.000110177 2 1 0.000021387 -0.000049908 0.000002543 3 6 0.000417038 0.001723432 -0.000496867 4 1 0.000031673 0.000168667 -0.000097014 5 1 0.000024286 0.000240984 -0.000040003 6 6 0.000295270 -0.000177155 0.000394749 7 1 -0.000023810 -0.000036215 0.000076810 8 1 0.000079186 -0.000048640 0.000049606 9 6 -0.000219995 -0.000365216 0.000110177 10 1 -0.000021387 0.000049908 0.000002543 11 6 -0.000417038 -0.001723432 -0.000496868 12 1 -0.000031673 -0.000168667 -0.000097014 13 1 -0.000024286 -0.000240984 -0.000040003 14 6 -0.000295270 0.000177155 0.000394750 15 1 0.000023810 0.000036215 0.000076810 16 1 -0.000079186 0.000048640 0.000049605 ------------------------------------------------------------------- Cartesian Forces: Max 0.001723432 RMS 0.000407241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000181 at pt 39 Maximum DWI gradient std dev = 0.029777240 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 8.79892 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012136 1.555632 -0.001261 2 1 0 -0.895137 2.115206 -0.153862 3 6 0 0.652097 1.650958 1.144519 4 1 0 0.300498 2.280888 1.939600 5 1 0 1.552046 1.097616 1.337465 6 6 0 0.420542 0.656675 -1.140872 7 1 0 1.472633 0.405467 -1.066468 8 1 0 0.269251 1.170099 -2.085137 9 6 0 -0.012136 -1.555632 -0.001261 10 1 0 0.895137 -2.115206 -0.153862 11 6 0 -0.652097 -1.650958 1.144519 12 1 0 -0.300498 -2.280888 1.939600 13 1 0 -1.552046 -1.097616 1.337465 14 6 0 -0.420542 -0.656675 -1.140872 15 1 0 -1.472633 -0.405467 -1.066468 16 1 0 -0.269251 -1.170099 -2.085137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.315846 2.072499 0.000000 4 H 2.091911 2.416521 1.073586 0.000000 5 H 2.091242 3.041093 1.073929 1.824574 0.000000 6 C 1.507857 2.198298 2.503044 3.484507 2.759871 7 H 2.142568 3.059802 2.667019 3.731963 2.502853 8 H 2.134779 2.445168 3.287624 4.175325 3.655820 9 C 3.111359 3.778628 3.469328 4.310866 3.358360 10 H 3.778628 4.593633 3.991097 4.905285 3.602473 11 C 3.469328 3.991097 3.550151 4.122985 3.528475 12 H 4.310866 4.905285 4.122985 4.601195 3.899843 13 H 3.358360 3.602473 3.528475 3.899843 3.801899 14 C 2.525911 2.980395 3.420342 4.317231 3.620884 15 H 2.680506 2.742288 3.692130 4.404195 4.145701 16 H 3.442576 3.861966 4.386105 5.332207 4.491532 6 7 8 9 10 6 C 0.000000 7 H 1.084222 0.000000 8 H 1.085416 1.752278 0.000000 9 C 2.525911 2.680506 3.442576 0.000000 10 H 2.980395 2.742288 3.861966 1.076825 0.000000 11 C 3.420342 3.692130 4.386105 1.315846 2.072499 12 H 4.317231 4.404195 5.332207 2.091911 2.416521 13 H 3.620884 4.145701 4.491532 2.091242 3.041093 14 C 1.559587 2.172048 2.168998 1.507857 2.198298 15 H 2.172048 3.054865 2.560127 2.142568 3.059802 16 H 2.168998 2.560127 2.401356 2.134779 2.445168 11 12 13 14 15 11 C 0.000000 12 H 1.073586 0.000000 13 H 1.073929 1.824574 0.000000 14 C 2.503044 3.484507 2.759871 0.000000 15 H 2.667019 3.731963 2.502853 1.084222 0.000000 16 H 3.287624 4.175325 3.655820 1.085416 1.752278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9740348 2.7392935 1.9989151 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2942490391 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000035 Rot= 1.000000 0.000000 0.000000 -0.000119 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. 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) = -231.690090331 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-02 3.13D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-04 7.23D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.88D-06 5.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-08 3.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-10 2.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.28D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-15 7.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180596 0.000287682 0.000175480 2 1 0.000026836 -0.000053678 0.000021767 3 6 0.000387681 0.001408921 -0.000484987 4 1 0.000031057 0.000136158 -0.000080454 5 1 0.000011651 0.000211316 -0.000053279 6 6 0.000198843 -0.000118282 0.000324554 7 1 -0.000018560 -0.000022584 0.000056613 8 1 0.000053211 -0.000035248 0.000040306 9 6 -0.000180596 -0.000287682 0.000175480 10 1 -0.000026836 0.000053678 0.000021767 11 6 -0.000387681 -0.001408921 -0.000484987 12 1 -0.000031057 -0.000136158 -0.000080454 13 1 -0.000011651 -0.000211316 -0.000053279 14 6 -0.000198843 0.000118282 0.000324554 15 1 0.000018560 0.000022584 0.000056613 16 1 -0.000053211 0.000035248 0.000040306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001408921 RMS 0.000339303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 55 Maximum DWI gradient std dev = 0.037026533 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 9.11315 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013474 1.559983 -0.000965 2 1 0 -0.901255 2.107505 -0.153246 3 6 0 0.661147 1.676951 1.138414 4 1 0 0.308268 2.312616 1.928307 5 1 0 1.569181 1.136690 1.331122 6 6 0 0.423329 0.654644 -1.134922 7 1 0 1.474124 0.399717 -1.054800 8 1 0 0.278662 1.165919 -2.081469 9 6 0 -0.013474 -1.559983 -0.000965 10 1 0 0.901255 -2.107505 -0.153246 11 6 0 -0.661147 -1.676951 1.138414 12 1 0 -0.308268 -2.312616 1.928307 13 1 0 -1.569181 -1.136690 1.331122 14 6 0 -0.423329 -0.654644 -1.134922 15 1 0 -1.474124 -0.399717 -1.054800 16 1 0 -0.278662 -1.165919 -2.081469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076893 0.000000 3 C 1.315806 2.072405 0.000000 4 H 2.091758 2.416170 1.073557 0.000000 5 H 2.091377 3.041198 1.074032 1.824646 0.000000 6 C 1.507806 2.197502 2.503942 3.485037 2.761651 7 H 2.142495 3.061334 2.665041 3.730594 2.498958 8 H 2.134036 2.448843 3.282544 4.170623 3.648571 9 C 3.120083 3.776481 3.497291 4.338506 3.398721 10 H 3.776481 4.584250 4.006013 4.921581 3.629638 11 C 3.497291 4.006013 3.605152 4.180950 3.595564 12 H 4.338506 4.921581 4.180950 4.666142 3.972299 13 H 3.398721 3.629638 3.595564 3.972299 3.875252 14 C 2.526109 2.970112 3.432270 4.327035 3.641476 15 H 2.676554 2.725277 3.698934 4.408242 4.161115 16 H 3.441567 3.849801 4.396908 5.340693 4.512462 6 7 8 9 10 6 C 0.000000 7 H 1.084241 0.000000 8 H 1.085487 1.752211 0.000000 9 C 2.526109 2.676554 3.441567 0.000000 10 H 2.970112 2.725277 3.849801 1.076893 0.000000 11 C 3.432270 3.698934 4.396908 1.315806 2.072405 12 H 4.327035 4.408242 5.340693 2.091758 2.416170 13 H 3.641476 4.161115 4.512462 2.091377 3.041198 14 C 1.559187 2.172193 2.168685 1.507806 2.197502 15 H 2.172193 3.054711 2.564669 2.142495 3.061334 16 H 2.168685 2.564669 2.397515 2.134036 2.448843 11 12 13 14 15 11 C 0.000000 12 H 1.073557 0.000000 13 H 1.074032 1.824646 0.000000 14 C 2.503942 3.485037 2.761651 0.000000 15 H 2.665041 3.730594 2.498958 1.084241 0.000000 16 H 3.282544 4.170623 3.648571 1.085487 1.752211 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0100225 2.6923918 1.9815302 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9603083133 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000069 Rot= 1.000000 0.000000 0.000000 -0.000145 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. 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) = -231.690308621 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-02 3.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.64D-04 7.36D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-05 5.67D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-08 3.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-10 2.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.22D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-15 8.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147709 0.000220175 0.000239558 2 1 0.000037785 -0.000060388 0.000040975 3 6 0.000359052 0.001133094 -0.000479359 4 1 0.000029598 0.000109361 -0.000063781 5 1 -0.000006269 0.000188813 -0.000067355 6 6 0.000118347 -0.000069894 0.000260879 7 1 -0.000012019 -0.000012240 0.000038999 8 1 0.000031304 -0.000022373 0.000030084 9 6 -0.000147709 -0.000220175 0.000239558 10 1 -0.000037785 0.000060388 0.000040975 11 6 -0.000359052 -0.001133094 -0.000479359 12 1 -0.000029598 -0.000109361 -0.000063781 13 1 0.000006269 -0.000188813 -0.000067355 14 6 -0.000118347 0.000069894 0.000260879 15 1 0.000012019 0.000012240 0.000038999 16 1 -0.000031304 0.000022373 0.000030084 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133094 RMS 0.000283234 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 63 Maximum DWI gradient std dev = 0.049444824 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 9.42729 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014235 1.563517 0.000343 2 1 0 -0.909025 2.097467 -0.149151 3 6 0 0.671504 1.702466 1.131694 4 1 0 0.317859 2.342645 1.917547 5 1 0 1.588766 1.176791 1.321630 6 6 0 0.425037 0.653293 -1.129288 7 1 0 1.475039 0.396259 -1.045240 8 1 0 0.284765 1.162862 -2.077505 9 6 0 -0.014235 -1.563517 0.000343 10 1 0 0.909025 -2.097467 -0.149151 11 6 0 -0.671504 -1.702466 1.131694 12 1 0 -0.317859 -2.342645 1.917547 13 1 0 -1.588766 -1.176791 1.321630 14 6 0 -0.425037 -0.653293 -1.129288 15 1 0 -1.475039 -0.396259 -1.045240 16 1 0 -0.284765 -1.162862 -2.077505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076967 0.000000 3 C 1.315775 2.072356 0.000000 4 H 2.091627 2.415905 1.073527 0.000000 5 H 2.091532 3.041348 1.074140 1.824701 0.000000 6 C 1.507757 2.196822 2.504705 3.485485 2.763208 7 H 2.142354 3.062816 2.662871 3.729020 2.494842 8 H 2.133345 2.452992 3.277148 4.165744 3.640705 9 C 3.127164 3.771711 3.523753 4.363951 3.438706 10 H 3.771711 4.571955 4.017022 4.933083 3.653219 11 C 3.523753 4.017022 3.660223 4.237845 3.665381 12 H 4.363951 4.933083 4.237845 4.728222 4.046822 13 H 3.438706 3.653219 3.665381 4.046822 3.954245 14 C 2.526514 2.959999 3.444421 4.337136 3.662186 15 H 2.674304 2.709616 3.708279 4.415222 4.178930 16 H 3.440930 3.839010 4.407211 5.349035 4.531911 6 7 8 9 10 6 C 0.000000 7 H 1.084267 0.000000 8 H 1.085565 1.752142 0.000000 9 C 2.526514 2.674304 3.440930 0.000000 10 H 2.959999 2.709616 3.839010 1.076967 0.000000 11 C 3.444421 3.708279 4.407211 1.315775 2.072356 12 H 4.337136 4.415222 5.349035 2.091627 2.415905 13 H 3.662186 4.178930 4.531911 2.091532 3.041348 14 C 1.558779 2.172305 2.168260 1.507757 2.196822 15 H 2.172305 3.054675 2.567750 2.142354 3.062816 16 H 2.168260 2.567750 2.394443 2.133345 2.452992 11 12 13 14 15 11 C 0.000000 12 H 1.073527 0.000000 13 H 1.074140 1.824701 0.000000 14 C 2.504705 3.485485 2.763208 0.000000 15 H 2.662871 3.729020 2.494842 1.084267 0.000000 16 H 3.277148 4.165744 3.640705 1.085565 1.752142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0468145 2.6472651 1.9648141 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6402022619 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000107 Rot= 1.000000 0.000000 0.000000 -0.000175 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. 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) = -231.690489435 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-02 3.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.83D-04 7.50D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-05 5.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-08 3.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-10 2.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-12 1.24D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-15 8.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122717 0.000165964 0.000300701 2 1 0.000057249 -0.000070728 0.000060037 3 6 0.000330187 0.000897272 -0.000480048 4 1 0.000027835 0.000088020 -0.000047690 5 1 -0.000032533 0.000174537 -0.000082350 6 6 0.000054786 -0.000032608 0.000204603 7 1 -0.000006059 -0.000004655 0.000024347 8 1 0.000013863 -0.000011279 0.000020398 9 6 -0.000122717 -0.000165964 0.000300701 10 1 -0.000057249 0.000070728 0.000060037 11 6 -0.000330187 -0.000897272 -0.000480048 12 1 -0.000027835 -0.000088020 -0.000047690 13 1 0.000032533 -0.000174537 -0.000082350 14 6 -0.000054786 0.000032608 0.000204604 15 1 0.000006059 0.000004655 0.000024347 16 1 -0.000013863 0.000011279 0.000020398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000897272 RMS 0.000240303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 83 Maximum DWI gradient std dev = 0.070813205 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 9.74135 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014360 1.566001 0.002798 2 1 0 -0.918526 2.084702 -0.141104 3 6 0 0.683150 1.727166 1.124383 4 1 0 0.329268 2.370412 1.907583 5 1 0 1.610792 1.217714 1.308676 6 6 0 0.425571 0.652685 -1.124127 7 1 0 1.475368 0.395276 -1.038208 8 1 0 0.287187 1.161164 -2.073307 9 6 0 -0.014360 -1.566001 0.002798 10 1 0 0.918526 -2.084702 -0.141104 11 6 0 -0.683150 -1.727166 1.124383 12 1 0 -0.329268 -2.370412 1.907583 13 1 0 -1.610792 -1.217714 1.308676 14 6 0 -0.425571 -0.652685 -1.124127 15 1 0 -1.475368 -0.395276 -1.038208 16 1 0 -0.287187 -1.161164 -2.073307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077049 0.000000 3 C 1.315753 2.072354 0.000000 4 H 2.091518 2.415726 1.073499 0.000000 5 H 2.091702 3.041542 1.074256 1.824748 0.000000 6 C 1.507713 2.196270 2.505324 3.485845 2.764514 7 H 2.142157 3.064259 2.660515 3.727249 2.490503 8 H 2.132730 2.457657 3.271447 4.160713 3.632208 9 C 3.132134 3.763756 3.548158 4.386528 3.477860 10 H 3.763756 4.556170 4.023331 4.938864 3.672471 11 C 3.548158 4.023331 3.714726 4.292847 3.737440 12 H 4.386528 4.938864 4.292847 4.786342 4.122763 13 H 3.477860 3.672471 3.737440 4.122763 4.038555 14 C 2.527067 2.950022 3.456696 4.347431 3.682893 15 H 2.673872 2.695396 3.720317 4.425316 4.199284 16 H 3.440722 3.829836 4.416925 5.357193 4.549637 6 7 8 9 10 6 C 0.000000 7 H 1.084305 0.000000 8 H 1.085653 1.752081 0.000000 9 C 2.527067 2.673872 3.440722 0.000000 10 H 2.950022 2.695396 3.829836 1.077049 0.000000 11 C 3.456696 3.720317 4.416925 1.315753 2.072354 12 H 4.347431 4.425316 5.357193 2.091518 2.415726 13 H 3.682893 4.199284 4.549637 2.091702 3.041542 14 C 1.558344 2.172366 2.167721 1.507713 2.196270 15 H 2.172366 3.054802 2.569150 2.142157 3.064259 16 H 2.167721 2.569150 2.392302 2.132730 2.457657 11 12 13 14 15 11 C 0.000000 12 H 1.073499 0.000000 13 H 1.074256 1.824748 0.000000 14 C 2.505324 3.485845 2.764514 0.000000 15 H 2.660515 3.727249 2.490503 1.084305 0.000000 16 H 3.271447 4.160713 3.632208 1.085653 1.752081 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0838535 2.6045469 1.9490431 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3394135916 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000148 Rot= 1.000000 0.000000 0.000000 -0.000208 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723108. 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) = -231.690641119 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 3.17D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-03 7.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-05 5.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-08 3.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-12 1.23D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-15 8.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105588 0.000127374 0.000354961 2 1 0.000086469 -0.000084439 0.000078035 3 6 0.000301661 0.000702575 -0.000484549 4 1 0.000026731 0.000071205 -0.000033414 5 1 -0.000068188 0.000168320 -0.000097491 6 6 0.000007966 -0.000005760 0.000156302 7 1 -0.000002915 0.000001146 0.000012928 8 1 0.000001018 -0.000003391 0.000013229 9 6 -0.000105588 -0.000127374 0.000354961 10 1 -0.000086469 0.000084439 0.000078035 11 6 -0.000301661 -0.000702575 -0.000484549 12 1 -0.000026731 -0.000071205 -0.000033414 13 1 0.000068188 -0.000168320 -0.000097491 14 6 -0.000007966 0.000005760 0.000156302 15 1 0.000002915 -0.000001146 0.000012928 16 1 -0.000001018 0.000003391 0.000013229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702575 RMS 0.000210925 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 95 Maximum DWI gradient std dev = 0.103881014 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 10.05537 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013890 1.567312 0.006423 2 1 0 -0.929529 2.069138 -0.129026 3 6 0 0.695878 1.750759 1.116559 4 1 0 0.342276 2.395542 1.898585 5 1 0 1.634849 1.259095 1.292286 6 6 0 0.424953 0.652807 -1.119540 7 1 0 1.475143 0.396703 -1.033879 8 1 0 0.285911 1.160900 -2.068945 9 6 0 -0.013890 -1.567312 0.006423 10 1 0 0.929529 -2.069138 -0.129026 11 6 0 -0.695878 -1.750759 1.116559 12 1 0 -0.342276 -2.395542 1.898585 13 1 0 -1.634849 -1.259095 1.292286 14 6 0 -0.424953 -0.652807 -1.119540 15 1 0 -1.475143 -0.396703 -1.033879 16 1 0 -0.285911 -1.160900 -2.068945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.315737 2.072389 0.000000 4 H 2.091430 2.415622 1.073473 0.000000 5 H 2.091877 3.041764 1.074374 1.824789 0.000000 6 C 1.507676 2.195844 2.505801 3.486122 2.765563 7 H 2.141918 3.065655 2.658026 3.725331 2.486015 8 H 2.132209 2.462818 3.265493 4.155576 3.623141 9 C 3.134748 3.752400 3.570122 4.405831 3.515731 10 H 3.752400 4.536675 4.024635 4.938566 3.687104 11 C 3.570122 4.024635 3.767972 4.345243 3.810825 12 H 4.405831 4.938566 4.345243 4.839742 4.199165 13 H 3.515731 3.687104 3.810825 4.199165 4.127009 14 C 2.527708 2.940187 3.468938 4.357769 3.703385 15 H 2.675221 2.682690 3.734878 4.438355 4.221938 16 H 3.440955 3.822391 4.425958 5.365090 4.565475 6 7 8 9 10 6 C 0.000000 7 H 1.084355 0.000000 8 H 1.085753 1.752036 0.000000 9 C 2.527708 2.675221 3.440955 0.000000 10 H 2.940187 2.682690 3.822391 1.077132 0.000000 11 C 3.468938 3.734878 4.425958 1.315737 2.072389 12 H 4.357769 4.438355 5.365090 2.091430 2.415622 13 H 3.703385 4.221938 4.565475 2.091877 3.041764 14 C 1.557873 2.172366 2.167078 1.507676 2.195844 15 H 2.172366 3.055107 2.568812 2.141918 3.065655 16 H 2.167078 2.568812 2.391178 2.132209 2.462818 11 12 13 14 15 11 C 0.000000 12 H 1.073473 0.000000 13 H 1.074374 1.824789 0.000000 14 C 2.505801 3.486122 2.765563 0.000000 15 H 2.658026 3.725331 2.486015 1.084355 0.000000 16 H 3.265493 4.155576 3.623141 1.085753 1.752036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1206714 2.5647363 1.9344153 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0624355487 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000188 Rot= 1.000000 0.000000 0.000000 -0.000238 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. 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) = -231.690771271 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 3.15D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 7.82D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 5.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-08 3.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-10 2.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-12 1.23D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-15 8.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.36D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095008 0.000103757 0.000397371 2 1 0.000122996 -0.000099668 0.000093251 3 6 0.000274766 0.000548573 -0.000488478 4 1 0.000027049 0.000057635 -0.000022282 5 1 -0.000110417 0.000167969 -0.000110966 6 6 -0.000023580 0.000012362 0.000116222 7 1 -0.000004046 0.000006108 0.000004745 8 1 -0.000007479 0.000000438 0.000010138 9 6 -0.000095008 -0.000103757 0.000397371 10 1 -0.000122996 0.000099668 0.000093251 11 6 -0.000274766 -0.000548573 -0.000488479 12 1 -0.000027049 -0.000057635 -0.000022282 13 1 0.000110417 -0.000167969 -0.000110966 14 6 0.000023580 -0.000012361 0.000116222 15 1 0.000004046 -0.000006108 0.000004745 16 1 0.000007479 -0.000000438 0.000010138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548573 RMS 0.000193457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000235 at pt 15 Maximum DWI gradient std dev = 0.147091875 at pt 283 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 10.36942 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012966 1.567484 0.011112 2 1 0 -0.941540 2.051041 -0.113277 3 6 0 0.709356 1.773123 1.108326 4 1 0 0.356508 2.418029 1.890563 5 1 0 1.660225 1.300573 1.272831 6 6 0 0.423333 0.653558 -1.115537 7 1 0 1.474432 0.400214 -1.032091 8 1 0 0.281333 1.161948 -2.064469 9 6 0 -0.012966 -1.567484 0.011112 10 1 0 0.941540 -2.051041 -0.113277 11 6 0 -0.709356 -1.773123 1.108326 12 1 0 -0.356508 -2.418029 1.890563 13 1 0 -1.660225 -1.300573 1.272831 14 6 0 -0.423333 -0.653558 -1.115537 15 1 0 -1.474432 -0.400214 -1.032091 16 1 0 -0.281333 -1.161948 -2.064469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077210 0.000000 3 C 1.315723 2.072441 0.000000 4 H 2.091360 2.415571 1.073453 0.000000 5 H 2.092042 3.041986 1.074485 1.824824 0.000000 6 C 1.507647 2.195532 2.506153 3.486326 2.766375 7 H 2.141652 3.066980 2.655486 3.723337 2.481497 8 H 2.131787 2.468412 3.259351 4.150382 3.613604 9 C 3.135076 3.737840 3.589608 4.421896 3.552077 10 H 3.737840 4.513653 4.021251 4.932568 3.697448 11 C 3.589608 4.021251 3.819504 4.394738 3.884532 12 H 4.421896 4.932568 4.394738 4.888339 4.275138 13 H 3.552078 3.697448 3.884532 4.275138 4.217979 14 C 2.528383 2.930515 3.480996 4.368001 3.723458 15 H 2.678146 2.671488 3.751495 4.453846 4.246342 16 H 3.441576 3.816585 4.434268 5.372649 4.579435 6 7 8 9 10 6 C 0.000000 7 H 1.084415 0.000000 8 H 1.085862 1.752007 0.000000 9 C 2.528383 2.678146 3.441576 0.000000 10 H 2.930515 2.671488 3.816585 1.077210 0.000000 11 C 3.480996 3.751495 4.434268 1.315723 2.072441 12 H 4.368001 4.453846 5.372649 2.091360 2.415571 13 H 3.723458 4.246342 4.579435 2.092042 3.041986 14 C 1.557367 2.172305 2.166353 1.507647 2.195532 15 H 2.172305 3.055567 2.566879 2.141652 3.066980 16 H 2.166353 2.566879 2.391042 2.131787 2.468412 11 12 13 14 15 11 C 0.000000 12 H 1.073453 0.000000 13 H 1.074485 1.824824 0.000000 14 C 2.506153 3.486326 2.766375 0.000000 15 H 2.655486 3.723337 2.481497 1.084415 0.000000 16 H 3.259351 4.150382 3.613604 1.085862 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1571208 2.5279714 1.9209603 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8109213287 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 off. 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000223 Rot= 1.000000 0.000000 0.000000 -0.000262 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. 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) = -231.690886006 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 3.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-03 8.00D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-05 5.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-08 3.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.95D-10 2.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-12 1.20D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-15 8.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089358 0.000091685 0.000425122 2 1 0.000161325 -0.000113467 0.000104062 3 6 0.000250260 0.000431934 -0.000488387 4 1 0.000028737 0.000046398 -0.000014872 5 1 -0.000153386 0.000169866 -0.000120823 6 6 -0.000042628 0.000023904 0.000084402 7 1 -0.000008950 0.000010600 -0.000000578 8 1 -0.000012346 0.000000649 0.000011073 9 6 -0.000089358 -0.000091685 0.000425123 10 1 -0.000161325 0.000113467 0.000104062 11 6 -0.000250260 -0.000431934 -0.000488388 12 1 -0.000028737 -0.000046398 -0.000014872 13 1 0.000153386 -0.000169866 -0.000120823 14 6 0.000042628 -0.000023904 0.000084403 15 1 0.000008951 -0.000010600 -0.000000578 16 1 0.000012346 -0.000000649 0.000011073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488388 RMS 0.000184247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000314 at pt 17 Maximum DWI gradient std dev = 0.194266023 at pt 279 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 10.68356 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011780 1.566674 0.016681 2 1 0 -0.953975 2.030873 -0.094486 3 6 0 0.723240 1.794348 1.099770 4 1 0 0.371562 2.438210 1.883371 5 1 0 1.686165 1.341937 1.250853 6 6 0 0.420936 0.654787 -1.112035 7 1 0 1.473328 0.405330 -1.032422 8 1 0 0.274118 1.164046 -2.059898 9 6 0 -0.011780 -1.566674 0.016681 10 1 0 0.953975 -2.030873 -0.094486 11 6 0 -0.723240 -1.794348 1.099770 12 1 0 -0.371562 -2.438210 1.883371 13 1 0 -1.686165 -1.341937 1.250853 14 6 0 -0.420936 -0.654787 -1.112035 15 1 0 -1.473328 -0.405330 -1.032422 16 1 0 -0.274118 -1.164046 -2.059898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077275 0.000000 3 C 1.315710 2.072496 0.000000 4 H 2.091303 2.415551 1.073436 0.000000 5 H 2.092188 3.042188 1.074583 1.824849 0.000000 6 C 1.507629 2.195312 2.506406 3.486473 2.766988 7 H 2.141369 3.068210 2.652970 3.721335 2.477070 8 H 2.131457 2.474357 3.253074 4.145160 3.603691 9 C 3.133436 3.720541 3.606911 4.435152 3.586950 10 H 3.720541 4.487543 4.013951 4.921770 3.704306 11 C 3.606911 4.013951 3.869244 4.441528 3.957820 12 H 4.435152 4.921770 4.441528 4.932718 4.350153 13 H 3.586950 3.704306 3.957820 4.350153 4.309964 14 C 2.529057 2.921011 3.492776 4.378029 3.742996 15 H 2.682342 2.661679 3.769580 4.471150 4.271847 16 H 3.442491 3.812158 4.441882 5.379825 4.591702 6 7 8 9 10 6 C 0.000000 7 H 1.084480 0.000000 8 H 1.085976 1.751987 0.000000 9 C 2.529057 2.682342 3.442491 0.000000 10 H 2.921011 2.661679 3.812158 1.077275 0.000000 11 C 3.492776 3.769580 4.441882 1.315710 2.072496 12 H 4.378029 4.471150 5.379825 2.091303 2.415551 13 H 3.742996 4.271847 4.591702 2.092188 3.042188 14 C 1.556834 2.172192 2.165570 1.507629 2.195312 15 H 2.172192 3.056133 2.563632 2.141369 3.068210 16 H 2.165570 2.563632 2.391772 2.131457 2.474357 11 12 13 14 15 11 C 0.000000 12 H 1.073436 0.000000 13 H 1.074583 1.824849 0.000000 14 C 2.506406 3.486473 2.766988 0.000000 15 H 2.652970 3.721335 2.477070 1.084480 0.000000 16 H 3.253074 4.145160 3.603691 1.085976 1.751987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1934347 2.4940016 1.9085385 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5833236227 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000250 Rot= 1.000000 0.000000 0.000000 -0.000279 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. 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) = -231.690989673 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 3.24D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-03 8.18D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 5.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-08 3.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-10 2.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-12 1.29D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-15 7.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087442 0.000087046 0.000439447 2 1 0.000196294 -0.000123473 0.000109963 3 6 0.000227887 0.000346253 -0.000483779 4 1 0.000031071 0.000037201 -0.000010685 5 1 -0.000191873 0.000170869 -0.000126178 6 6 -0.000052659 0.000030797 0.000060447 7 1 -0.000015623 0.000014426 -0.000003704 8 1 -0.000014590 -0.000001320 0.000014488 9 6 -0.000087442 -0.000087046 0.000439448 10 1 -0.000196294 0.000123473 0.000109963 11 6 -0.000227887 -0.000346253 -0.000483779 12 1 -0.000031071 -0.000037201 -0.000010685 13 1 0.000191873 -0.000170869 -0.000126178 14 6 0.000052659 -0.000030797 0.000060447 15 1 0.000015623 -0.000014426 -0.000003704 16 1 0.000014590 0.000001320 0.000014488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483779 RMS 0.000179436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 21 Maximum DWI gradient std dev = 0.238795507 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 10.99778 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010519 1.565085 0.022938 2 1 0 -0.966313 2.009115 -0.073314 3 6 0 0.737254 1.814653 1.090945 4 1 0 0.387110 2.456590 1.876787 5 1 0 1.712046 1.383138 1.226886 6 6 0 0.417991 0.656344 -1.108909 7 1 0 1.471919 0.411566 -1.034368 8 1 0 0.264967 1.166900 -2.055220 9 6 0 -0.010519 -1.565085 0.022938 10 1 0 0.966313 -2.009115 -0.073314 11 6 0 -0.737254 -1.814653 1.090945 12 1 0 -0.387110 -2.456590 1.876787 13 1 0 -1.712046 -1.383138 1.226886 14 6 0 -0.417991 -0.656344 -1.108909 15 1 0 -1.471919 -0.411566 -1.034368 16 1 0 -0.264967 -1.166900 -2.055220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077324 0.000000 3 C 1.315700 2.072548 0.000000 4 H 2.091257 2.415550 1.073421 0.000000 5 H 2.092317 3.042363 1.074665 1.824864 0.000000 6 C 1.507621 2.195164 2.506584 3.486577 2.767444 7 H 2.141073 3.069326 2.650536 3.719376 2.472829 8 H 2.131205 2.480590 3.246690 4.139915 3.593469 9 C 3.130241 3.701042 3.622490 4.446205 3.620600 10 H 3.701042 4.458835 4.003644 4.907228 3.708641 11 C 3.622490 4.003644 3.917402 4.486118 4.030313 12 H 4.446205 4.907228 4.486118 4.973807 4.424064 13 H 3.620600 3.708641 4.030313 4.424064 4.401897 14 C 2.529712 2.911663 3.504250 4.387815 3.761978 15 H 2.687503 2.653104 3.788596 4.489670 4.297892 16 H 3.443599 3.808794 4.448872 5.386610 4.602553 6 7 8 9 10 6 C 0.000000 7 H 1.084545 0.000000 8 H 1.086089 1.751971 0.000000 9 C 2.529712 2.687503 3.443599 0.000000 10 H 2.911663 2.653104 3.808794 1.077324 0.000000 11 C 3.504250 3.788596 4.448872 1.315700 2.072548 12 H 4.387815 4.489670 5.386610 2.091257 2.415550 13 H 3.761978 4.297892 4.602553 2.092317 3.042363 14 C 1.556282 2.172038 2.164753 1.507621 2.195164 15 H 2.172038 3.056752 2.559388 2.141073 3.069326 16 H 2.164753 2.559388 2.393210 2.131205 2.480590 11 12 13 14 15 11 C 0.000000 12 H 1.073421 0.000000 13 H 1.074665 1.824864 0.000000 14 C 2.506584 3.486577 2.767444 0.000000 15 H 2.650536 3.719376 2.472829 1.084545 0.000000 16 H 3.246690 4.139915 3.593469 1.086089 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.2300881 2.4623564 1.8969199 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3761075158 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000271 Rot= 1.000000 0.000000 0.000000 -0.000289 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. 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) = -231.691085066 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-02 3.30D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-03 8.36D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-05 5.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-08 3.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-10 2.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-12 1.32D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-15 7.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088446 0.000086735 0.000444063 2 1 0.000225486 -0.000128920 0.000111577 3 6 0.000206829 0.000283574 -0.000476137 4 1 0.000033294 0.000029960 -0.000008683 5 1 -0.000223640 0.000169467 -0.000127392 6 6 -0.000056858 0.000034500 0.000043261 7 1 -0.000022140 0.000017308 -0.000005324 8 1 -0.000015165 -0.000004032 0.000018634 9 6 -0.000088446 -0.000086735 0.000444063 10 1 -0.000225486 0.000128919 0.000111577 11 6 -0.000206829 -0.000283574 -0.000476137 12 1 -0.000033294 -0.000029960 -0.000008683 13 1 0.000223640 -0.000169467 -0.000127392 14 6 0.000056858 -0.000034500 0.000043261 15 1 0.000022141 -0.000017308 -0.000005324 16 1 0.000015165 0.000004032 0.000018634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476137 RMS 0.000176435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000413 at pt 23 Maximum DWI gradient std dev = 0.277398258 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 11.31206 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009333 1.562911 0.029722 2 1 0 -0.978160 1.986175 -0.050314 3 6 0 0.751213 1.834282 1.081876 4 1 0 0.402920 2.473672 1.870593 5 1 0 1.737429 1.424219 1.201355 6 6 0 0.414689 0.658103 -1.106033 7 1 0 1.470282 0.418529 -1.037478 8 1 0 0.254472 1.170260 -2.050414 9 6 0 -0.009333 -1.562911 0.029722 10 1 0 0.978160 -1.986175 -0.050314 11 6 0 -0.751213 -1.834282 1.081876 12 1 0 -0.402920 -2.473672 1.870593 13 1 0 -1.737429 -1.424219 1.201355 14 6 0 -0.414689 -0.658103 -1.106033 15 1 0 -1.470282 -0.418529 -1.037478 16 1 0 -0.254472 -1.170260 -2.050414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077359 0.000000 3 C 1.315696 2.072597 0.000000 4 H 2.091220 2.415558 1.073407 0.000000 5 H 2.092433 3.042515 1.074732 1.824869 0.000000 6 C 1.507623 2.195073 2.506709 3.486650 2.767781 7 H 2.140770 3.070322 2.648221 3.717492 2.468836 8 H 2.131017 2.487066 3.240203 4.134636 3.582967 9 C 3.125878 3.679815 3.636809 4.455644 3.653334 10 H 3.679815 4.427951 3.991146 4.889889 3.711327 11 C 3.636809 3.991146 3.964297 4.529080 4.101883 12 H 4.455644 4.889889 4.529080 5.012543 4.496946 13 H 3.653334 3.711327 4.101883 4.496946 4.493132 14 C 2.530344 2.902455 3.515432 4.397363 3.780439 15 H 2.693378 2.645615 3.808131 4.508946 4.324061 16 H 3.444819 3.806206 4.455324 5.393023 4.612265 6 7 8 9 10 6 C 0.000000 7 H 1.084607 0.000000 8 H 1.086200 1.751951 0.000000 9 C 2.530344 2.693378 3.444819 0.000000 10 H 2.902455 2.645615 3.806206 1.077359 0.000000 11 C 3.515432 3.808131 4.455324 1.315696 2.072597 12 H 4.397363 4.508946 5.393023 2.091220 2.415558 13 H 3.780439 4.324061 4.612265 2.092433 3.042515 14 C 1.555722 2.171855 2.163919 1.507623 2.195073 15 H 2.171855 3.057382 2.554421 2.140770 3.070322 16 H 2.163919 2.554421 2.395216 2.131017 2.487066 11 12 13 14 15 11 C 0.000000 12 H 1.073407 0.000000 13 H 1.074732 1.824869 0.000000 14 C 2.506709 3.486650 2.767781 0.000000 15 H 2.648221 3.717492 2.468836 1.084607 0.000000 16 H 3.240203 4.134636 3.582967 1.086200 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.2676159 2.4325390 1.8858690 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1852958493 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000287 Rot= 1.000000 0.000000 0.000000 -0.000295 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. 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) = -231.691173828 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 3.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-03 8.54D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-05 5.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-08 3.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-12 1.34D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-15 7.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091675 0.000088969 0.000442595 2 1 0.000248905 -0.000130260 0.000109945 3 6 0.000186207 0.000236295 -0.000466966 4 1 0.000034984 0.000024432 -0.000007919 5 1 -0.000248967 0.000165460 -0.000125383 6 6 -0.000057502 0.000036036 0.000031269 7 1 -0.000027526 0.000019189 -0.000005983 8 1 -0.000014746 -0.000006648 0.000022442 9 6 -0.000091675 -0.000088969 0.000442595 10 1 -0.000248905 0.000130260 0.000109945 11 6 -0.000186207 -0.000236294 -0.000466966 12 1 -0.000034984 -0.000024432 -0.000007919 13 1 0.000248967 -0.000165460 -0.000125383 14 6 0.000057502 -0.000036036 0.000031269 15 1 0.000027526 -0.000019189 -0.000005983 16 1 0.000014746 0.000006647 0.000022441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466966 RMS 0.000173957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000450 at pt 23 Maximum DWI gradient std dev = 0.310161465 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 11.62638 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008334 1.560305 0.036913 2 1 0 -0.989241 1.962362 -0.025898 3 6 0 0.765000 1.853447 1.072571 4 1 0 0.418850 2.489866 1.864610 5 1 0 1.762027 1.465243 1.174563 6 6 0 0.411171 0.659977 -1.103305 7 1 0 1.468473 0.425929 -1.041402 8 1 0 0.243076 1.173937 -2.045456 9 6 0 -0.008334 -1.560305 0.036913 10 1 0 0.989241 -1.962362 -0.025898 11 6 0 -0.765000 -1.853447 1.072571 12 1 0 -0.418850 -2.489866 1.864610 13 1 0 -1.762027 -1.465243 1.174563 14 6 0 -0.411171 -0.659977 -1.103305 15 1 0 -1.468473 -0.425929 -1.041402 16 1 0 -0.243076 -1.173937 -2.045456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.315699 2.072645 0.000000 4 H 2.091191 2.415574 1.073393 0.000000 5 H 2.092540 3.042648 1.074788 1.824867 0.000000 6 C 1.507636 2.195032 2.506792 3.486699 2.768022 7 H 2.140463 3.071194 2.646048 3.715703 2.465127 8 H 2.130880 2.493759 3.233610 4.129308 3.572198 9 C 3.120655 3.657227 3.650252 4.463949 3.685426 10 H 3.657227 4.395208 3.977100 4.870492 3.713055 11 C 3.650252 3.977100 4.010233 4.570907 4.172525 12 H 4.463949 4.870492 4.570907 5.049699 4.568946 13 H 3.685426 3.713055 4.172525 4.568946 4.583306 14 C 2.530955 2.893377 3.526346 4.406695 3.798424 15 H 2.699786 2.639099 3.827903 4.528658 4.350076 16 H 3.446092 3.804175 4.461319 5.399093 4.621064 6 7 8 9 10 6 C 0.000000 7 H 1.084665 0.000000 8 H 1.086306 1.751925 0.000000 9 C 2.530955 2.699786 3.446092 0.000000 10 H 2.893377 2.639099 3.804175 1.077381 0.000000 11 C 3.526346 3.827903 4.461319 1.315699 2.072645 12 H 4.406695 4.528658 5.399093 2.091191 2.415574 13 H 3.798424 4.350076 4.621064 2.092540 3.042648 14 C 1.555160 2.171655 2.163083 1.507636 2.195032 15 H 2.171655 3.057991 2.548939 2.140463 3.071194 16 H 2.163083 2.548939 2.397676 2.130880 2.493759 11 12 13 14 15 11 C 0.000000 12 H 1.073393 0.000000 13 H 1.074788 1.824867 0.000000 14 C 2.506792 3.486699 2.768022 0.000000 15 H 2.646048 3.715703 2.465127 1.084665 0.000000 16 H 3.233610 4.129308 3.572198 1.086306 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3064992 2.4041329 1.8751902 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0074138920 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000299 Rot= 1.000000 0.000000 0.000000 -0.000297 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. 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) = -231.691256804 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 3.39D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-03 8.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 5.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-08 3.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-10 2.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-12 1.43D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-15 7.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096464 0.000092899 0.000437360 2 1 0.000267614 -0.000128360 0.000105971 3 6 0.000165237 0.000198226 -0.000456906 4 1 0.000036013 0.000020221 -0.000007773 5 1 -0.000269182 0.000159190 -0.000121013 6 6 -0.000055940 0.000036078 0.000022876 7 1 -0.000031592 0.000020192 -0.000006033 8 1 -0.000013722 -0.000008865 0.000025517 9 6 -0.000096464 -0.000092899 0.000437361 10 1 -0.000267614 0.000128359 0.000105971 11 6 -0.000165237 -0.000198226 -0.000456906 12 1 -0.000036013 -0.000020221 -0.000007773 13 1 0.000269182 -0.000159190 -0.000121013 14 6 0.000055939 -0.000036078 0.000022876 15 1 0.000031592 -0.000020192 -0.000006033 16 1 0.000013722 0.000008865 0.000025517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456906 RMS 0.000171443 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000480 at pt 23 Maximum DWI gradient std dev = 0.338899135 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 11.94070 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007595 1.557384 0.044429 2 1 0 -0.999368 1.937904 -0.000357 3 6 0 0.778541 1.872308 1.063034 4 1 0 0.434811 2.505477 1.858705 5 1 0 1.785653 1.506263 1.146722 6 6 0 0.407533 0.661902 -1.100648 7 1 0 1.466532 0.433564 -1.045889 8 1 0 0.231088 1.177799 -2.040328 9 6 0 -0.007595 -1.557384 0.044429 10 1 0 0.999368 -1.937904 -0.000357 11 6 0 -0.778541 -1.872308 1.063034 12 1 0 -0.434811 -2.505477 1.858705 13 1 0 -1.785653 -1.506263 1.146722 14 6 0 -0.407533 -0.661902 -1.100648 15 1 0 -1.466532 -0.433564 -1.045889 16 1 0 -0.231088 -1.177799 -2.040328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.315709 2.072695 0.000000 4 H 2.091169 2.415598 1.073380 0.000000 5 H 2.092643 3.042770 1.074834 1.824862 0.000000 6 C 1.507661 2.195039 2.506841 3.486729 2.768182 7 H 2.140154 3.071944 2.644025 3.714018 2.461720 8 H 2.130785 2.500653 3.226903 4.123916 3.561158 9 C 3.114806 3.633547 3.663108 4.471483 3.717085 10 H 3.633547 4.360830 3.961980 4.849585 3.714340 11 C 3.663108 3.961980 4.055448 4.611975 4.242268 12 H 4.471483 4.849585 4.611975 5.085853 4.640198 13 H 3.717085 3.714340 4.242268 4.640198 4.672209 14 C 2.531554 2.884424 3.537021 4.415835 3.815977 15 H 2.706607 2.633485 3.847721 4.548596 4.375749 16 H 3.447377 3.802545 4.466918 5.404849 4.629117 6 7 8 9 10 6 C 0.000000 7 H 1.084718 0.000000 8 H 1.086407 1.751889 0.000000 9 C 2.531554 2.706607 3.447377 0.000000 10 H 2.884424 2.633485 3.802545 1.077393 0.000000 11 C 3.537021 3.847721 4.466918 1.315709 2.072695 12 H 4.415835 4.548596 5.404849 2.091169 2.415598 13 H 3.815977 4.375749 4.629117 2.092643 3.042770 14 C 1.554603 2.171443 2.162253 1.507661 2.195039 15 H 2.171443 3.058557 2.543091 2.140154 3.071944 16 H 2.162253 2.543091 2.400511 2.130785 2.500653 11 12 13 14 15 11 C 0.000000 12 H 1.073380 0.000000 13 H 1.074834 1.824862 0.000000 14 C 2.506841 3.486729 2.768182 0.000000 15 H 2.644025 3.714018 2.461720 1.084718 0.000000 16 H 3.226903 4.123916 3.561158 1.086407 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3471319 2.3768260 1.8647366 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8397529735 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000308 Rot= 1.000000 0.000000 0.000000 -0.000298 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. 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) = -231.691334248 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-02 3.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-03 8.90D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-05 5.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-08 3.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-10 2.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-12 1.50D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-15 7.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102219 0.000098213 0.000429410 2 1 0.000282761 -0.000123980 0.000100241 3 6 0.000143204 0.000164742 -0.000445814 4 1 0.000036382 0.000016903 -0.000007891 5 1 -0.000285644 0.000151026 -0.000114855 6 6 -0.000052839 0.000035024 0.000016767 7 1 -0.000034497 0.000020483 -0.000005676 8 1 -0.000012282 -0.000010667 0.000027819 9 6 -0.000102219 -0.000098213 0.000429410 10 1 -0.000282761 0.000123980 0.000100241 11 6 -0.000143204 -0.000164741 -0.000445814 12 1 -0.000036382 -0.000016903 -0.000007891 13 1 0.000285644 -0.000151026 -0.000114855 14 6 0.000052839 -0.000035024 0.000016767 15 1 0.000034498 -0.000020483 -0.000005676 16 1 0.000012282 0.000010667 0.000027819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445814 RMS 0.000168635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000451 at pt 46 Maximum DWI gradient std dev = 0.366151052 at pt 353 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 12.25503 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007171 1.554236 0.052209 2 1 0 -1.008411 1.912977 0.026098 3 6 0 0.791792 1.890981 1.053264 4 1 0 0.450751 2.520730 1.852779 5 1 0 1.808185 1.547312 1.117982 6 6 0 0.403845 0.663838 -1.098006 7 1 0 1.464488 0.441297 -1.050757 8 1 0 0.218731 1.181756 -2.035013 9 6 0 -0.007171 -1.554236 0.052209 10 1 0 1.008411 -1.912977 0.026098 11 6 0 -0.791792 -1.890981 1.053264 12 1 0 -0.450751 -2.520730 1.852779 13 1 0 -1.808185 -1.547312 1.117982 14 6 0 -0.403845 -0.663838 -1.098006 15 1 0 -1.464488 -0.441297 -1.050757 16 1 0 -0.218731 -1.181756 -2.035013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.315727 2.072748 0.000000 4 H 2.091155 2.415633 1.073367 0.000000 5 H 2.092743 3.042883 1.074873 1.824855 0.000000 6 C 1.507698 2.195091 2.506859 3.486744 2.768266 7 H 2.139846 3.072570 2.642159 3.712442 2.458623 8 H 2.130726 2.507737 3.220070 4.118448 3.549841 9 C 3.108505 3.608979 3.675591 4.478515 3.748465 10 H 3.608979 4.324985 3.946148 4.827577 3.715568 11 C 3.675591 3.946148 4.100118 4.652561 4.311140 12 H 4.478515 4.827577 4.652561 5.121427 4.710805 13 H 3.748465 3.715568 4.311140 4.710805 4.759709 14 C 2.532149 2.875601 3.547479 4.424809 3.833127 15 H 2.713754 2.628731 3.867456 4.568617 4.400952 16 H 3.448649 3.801203 4.472172 5.410318 4.636549 6 7 8 9 10 6 C 0.000000 7 H 1.084767 0.000000 8 H 1.086503 1.751842 0.000000 9 C 2.532149 2.713754 3.448649 0.000000 10 H 2.875601 2.628731 3.801203 1.077397 0.000000 11 C 3.547479 3.867456 4.472172 1.315727 2.072748 12 H 4.424809 4.568617 5.410318 2.091155 2.415633 13 H 3.833127 4.400952 4.636549 2.092743 3.042883 14 C 1.554055 2.171226 2.161435 1.507698 2.195091 15 H 2.171226 3.059064 2.536984 2.139846 3.072570 16 H 2.161435 2.536984 2.403656 2.130726 2.507737 11 12 13 14 15 11 C 0.000000 12 H 1.073367 0.000000 13 H 1.074873 1.824855 0.000000 14 C 2.506859 3.486744 2.768266 0.000000 15 H 2.642159 3.712442 2.458623 1.084767 0.000000 16 H 3.220070 4.118448 3.549841 1.086503 1.751842 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3898331 2.3503900 1.8544005 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6802484652 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000316 Rot= 1.000000 0.000000 0.000000 -0.000297 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. 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) = -231.691405954 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-02 3.44D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-05 5.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-08 3.72D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-10 2.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-12 1.52D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-15 8.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108439 0.000104878 0.000418971 2 1 0.000295165 -0.000117622 0.000093063 3 6 0.000119435 0.000132497 -0.000433114 4 1 0.000036104 0.000014125 -0.000008079 5 1 -0.000299342 0.000141189 -0.000107210 6 6 -0.000048450 0.000033075 0.000011979 7 1 -0.000036453 0.000020192 -0.000005015 8 1 -0.000010494 -0.000012120 0.000029405 9 6 -0.000108439 -0.000104878 0.000418972 10 1 -0.000295165 0.000117622 0.000093063 11 6 -0.000119435 -0.000132497 -0.000433115 12 1 -0.000036104 -0.000014125 -0.000008079 13 1 0.000299342 -0.000141189 -0.000107210 14 6 0.000048450 -0.000033075 0.000011979 15 1 0.000036453 -0.000020192 -0.000005015 16 1 0.000010494 0.000012120 0.000029405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433115 RMS 0.000165377 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000526 at pt 19 Maximum DWI gradient std dev = 0.394635645 at pt 350 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 12.56936 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007100 1.550934 0.060204 2 1 0 -1.016275 1.887727 0.053300 3 6 0 0.804721 1.909554 1.043261 4 1 0 0.466634 2.535800 1.846757 5 1 0 1.829535 1.588406 1.088460 6 6 0 0.400159 0.665753 -1.095332 7 1 0 1.462367 0.449019 -1.055863 8 1 0 0.206176 1.185739 -2.029501 9 6 0 -0.007100 -1.550934 0.060204 10 1 0 1.016275 -1.887727 0.053300 11 6 0 -0.804721 -1.909554 1.043261 12 1 0 -0.466634 -2.535800 1.846757 13 1 0 -1.829535 -1.588406 1.088460 14 6 0 -0.400159 -0.665753 -1.095332 15 1 0 -1.462367 -0.449019 -1.055863 16 1 0 -0.206176 -1.185739 -2.029501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.315754 2.072806 0.000000 4 H 2.091149 2.415679 1.073356 0.000000 5 H 2.092841 3.042989 1.074906 1.824848 0.000000 6 C 1.507748 2.195190 2.506849 3.486744 2.768276 7 H 2.139538 3.073074 2.640451 3.710976 2.455837 8 H 2.130696 2.515001 3.213103 4.112892 3.538237 9 C 3.101900 3.583695 3.687876 4.485263 3.779682 10 H 3.583695 4.287809 3.929901 4.804809 3.717049 11 C 3.687876 3.929901 4.144380 4.692880 4.379163 12 H 4.485263 4.804809 4.692880 5.156754 4.780845 13 H 3.779682 3.717049 4.379163 4.780845 4.845712 14 C 2.532751 2.866917 3.557741 4.433640 3.849898 15 H 2.721167 2.624809 3.887013 4.588615 4.425589 16 H 3.449889 3.800068 4.477122 5.415525 4.643456 6 7 8 9 10 6 C 0.000000 7 H 1.084812 0.000000 8 H 1.086594 1.751783 0.000000 9 C 2.532751 2.721167 3.449889 0.000000 10 H 2.866917 2.624809 3.800068 1.077392 0.000000 11 C 3.557741 3.887013 4.477122 1.315754 2.072806 12 H 4.433640 4.588615 5.415525 2.091149 2.415679 13 H 3.849898 4.425589 4.643456 2.092841 3.042989 14 C 1.553518 2.171008 2.160634 1.507748 2.195190 15 H 2.171008 3.059499 2.530700 2.139538 3.073074 16 H 2.160634 2.530700 2.407062 2.130696 2.515001 11 12 13 14 15 11 C 0.000000 12 H 1.073356 0.000000 13 H 1.074906 1.824848 0.000000 14 C 2.506849 3.486744 2.768276 0.000000 15 H 2.640451 3.710976 2.455837 1.084812 0.000000 16 H 3.213103 4.112892 3.538237 1.086594 1.751783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4348772 2.3246494 1.8440989 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5272299612 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000324 Rot= 1.000000 0.000000 0.000000 -0.000294 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. 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) = -231.691471329 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 3.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.23D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-05 4.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-08 3.80D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-10 2.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-12 1.56D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.99D-15 8.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.36D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114716 0.000112982 0.000405849 2 1 0.000305217 -0.000109546 0.000084570 3 6 0.000093302 0.000099064 -0.000418065 4 1 0.000035148 0.000011627 -0.000008209 5 1 -0.000310802 0.000129740 -0.000098195 6 6 -0.000042810 0.000030306 0.000007843 7 1 -0.000037595 0.000019391 -0.000004103 8 1 -0.000008373 -0.000013285 0.000030309 9 6 -0.000114716 -0.000112982 0.000405849 10 1 -0.000305217 0.000109546 0.000084570 11 6 -0.000093302 -0.000099064 -0.000418066 12 1 -0.000035148 -0.000011627 -0.000008209 13 1 0.000310802 -0.000129740 -0.000098195 14 6 0.000042810 -0.000030306 0.000007843 15 1 0.000037595 -0.000019391 -0.000004103 16 1 0.000008373 0.000013285 0.000030309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418066 RMS 0.000161573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 17 Maximum DWI gradient std dev = 0.427487761 at pt 348 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 12.88369 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007416 1.547548 0.068373 2 1 0 -1.022883 1.862301 0.081095 3 6 0 0.817303 1.928106 1.033026 4 1 0 0.482431 2.550845 1.840568 5 1 0 1.849636 1.629548 1.058263 6 6 0 0.396522 0.667622 -1.092586 7 1 0 1.460192 0.456637 -1.061081 8 1 0 0.193575 1.189691 -2.023783 9 6 0 -0.007416 -1.547548 0.068373 10 1 0 1.022883 -1.862301 0.081095 11 6 0 -0.817303 -1.928106 1.033026 12 1 0 -0.482431 -2.550845 1.840568 13 1 0 -1.849636 -1.629548 1.058263 14 6 0 -0.396522 -0.667622 -1.092586 15 1 0 -1.460192 -0.456637 -1.061081 16 1 0 -0.193575 -1.189691 -2.023783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.315787 2.072870 0.000000 4 H 2.091152 2.415742 1.073344 0.000000 5 H 2.092936 3.043091 1.074935 1.824839 0.000000 6 C 1.507813 2.195335 2.506811 3.486732 2.768211 7 H 2.139232 3.073455 2.638903 3.709621 2.453366 8 H 2.130689 2.522437 3.205991 4.107236 3.526333 9 C 3.095132 3.557866 3.700119 4.491932 3.810835 10 H 3.557866 4.249450 3.913518 4.781600 3.719058 11 C 3.700119 3.913518 4.188353 4.733121 4.446358 12 H 4.491932 4.781600 4.733121 5.192129 4.850384 13 H 3.810835 3.719058 4.446358 4.850384 4.930144 14 C 2.533371 2.858385 3.567828 4.442350 3.866312 15 H 2.728790 2.621693 3.906311 4.608502 4.449578 16 H 3.451086 3.799068 4.481809 5.420498 4.649928 6 7 8 9 10 6 C 0.000000 7 H 1.084852 0.000000 8 H 1.086680 1.751709 0.000000 9 C 2.533371 2.728790 3.451086 0.000000 10 H 2.858385 2.621693 3.799068 1.077380 0.000000 11 C 3.567828 3.906311 4.481809 1.315787 2.072870 12 H 4.442350 4.608502 5.420498 2.091152 2.415742 13 H 3.866312 4.449578 4.649928 2.092936 3.043091 14 C 1.552995 2.170792 2.159851 1.507813 2.195335 15 H 2.170792 3.059855 2.524309 2.139232 3.073455 16 H 2.159851 2.524309 2.410673 2.130689 2.522437 11 12 13 14 15 11 C 0.000000 12 H 1.073344 0.000000 13 H 1.074935 1.824839 0.000000 14 C 2.506811 3.486732 2.768211 0.000000 15 H 2.638903 3.709621 2.453366 1.084852 0.000000 16 H 3.205991 4.107236 3.526333 1.086680 1.751709 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4825261 2.2994514 1.8337595 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3791680359 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000330 Rot= 1.000000 0.000000 0.000000 -0.000291 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. 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) = -231.691529456 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 3.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-03 9.38D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-05 4.84D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-08 3.88D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-10 2.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-12 1.60D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-15 8.89D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120700 0.000122610 0.000389688 2 1 0.000312893 -0.000099844 0.000074821 3 6 0.000064255 0.000062625 -0.000399910 4 1 0.000033436 0.000009230 -0.000008175 5 1 -0.000320106 0.000116634 -0.000087841 6 6 -0.000035881 0.000026740 0.000003892 7 1 -0.000037953 0.000018106 -0.000002975 8 1 -0.000005929 -0.000014180 0.000030499 9 6 -0.000120700 -0.000122610 0.000389689 10 1 -0.000312892 0.000099843 0.000074821 11 6 -0.000064255 -0.000062625 -0.000399910 12 1 -0.000033436 -0.000009230 -0.000008175 13 1 0.000320107 -0.000116634 -0.000087841 14 6 0.000035881 -0.000026740 0.000003892 15 1 0.000037953 -0.000018106 -0.000002975 16 1 0.000005929 0.000014180 0.000030499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399910 RMS 0.000157179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000531 at pt 15 Maximum DWI gradient std dev = 0.468780346 at pt 344 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 13.19802 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008147 1.544156 0.076671 2 1 0 -1.028173 1.836866 0.109323 3 6 0 0.829518 1.946716 1.022556 4 1 0 0.498109 2.566033 1.834134 5 1 0 1.868433 1.670733 1.027504 6 6 0 0.392982 0.669418 -1.089722 7 1 0 1.457996 0.464048 -1.066274 8 1 0 0.181089 1.193553 -2.017854 9 6 0 -0.008147 -1.544156 0.076671 10 1 0 1.028173 -1.836866 0.109323 11 6 0 -0.829518 -1.946716 1.022556 12 1 0 -0.498109 -2.566033 1.834134 13 1 0 -1.868433 -1.670733 1.027504 14 6 0 -0.392982 -0.669418 -1.089722 15 1 0 -1.457996 -0.464048 -1.066274 16 1 0 -0.181089 -1.193553 -2.017854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072939 0.000000 4 H 2.091165 2.415822 1.073334 0.000000 5 H 2.093028 3.043186 1.074958 1.824829 0.000000 6 C 1.507892 2.195524 2.506746 3.486709 2.768074 7 H 2.138930 3.073710 2.637518 3.708382 2.451215 8 H 2.130697 2.530029 3.198720 4.101466 3.514119 9 C 3.088355 3.531689 3.712489 4.498736 3.842024 10 H 3.531689 4.210090 3.897301 4.758304 3.721873 11 C 3.712489 3.897301 4.232165 4.773485 4.512749 12 H 4.498736 4.758304 4.773485 5.227863 4.919488 13 H 3.842024 3.721873 4.512749 4.919488 5.012939 14 C 2.534026 2.850024 3.577762 4.450969 3.882390 15 H 2.736564 2.619347 3.925266 4.628186 4.472843 16 H 3.452231 3.798140 4.486280 5.425275 4.656058 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086759 1.751620 0.000000 9 C 2.534026 2.736564 3.452231 0.000000 10 H 2.850024 2.619347 3.798140 1.077360 0.000000 11 C 3.577762 3.925266 4.486280 1.315827 2.072939 12 H 4.450969 4.628186 5.425275 2.091165 2.415822 13 H 3.882390 4.472843 4.656058 2.093028 3.043186 14 C 1.552489 2.170579 2.159085 1.507892 2.195524 15 H 2.170579 3.060125 2.517884 2.138930 3.073710 16 H 2.159085 2.517884 2.414425 2.130697 2.530029 11 12 13 14 15 11 C 0.000000 12 H 1.073334 0.000000 13 H 1.074958 1.824829 0.000000 14 C 2.506746 3.486709 2.768074 0.000000 15 H 2.637518 3.708382 2.451215 1.084887 0.000000 16 H 3.198720 4.101466 3.514119 1.086759 1.751620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5330617 2.2746407 1.8233088 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2344460159 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-321G.chk" B after Tr= 0.000000 0.000000 -0.000335 Rot= 1.000000 0.000000 0.000000 -0.000286 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. 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) = -231.691579157 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-02 3.44D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 9.51D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-05 4.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-08 3.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-10 2.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-12 1.64D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.10D-15 9.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126072 0.000133721 0.000370140 2 1 0.000317757 -0.000088524 0.000063885 3 6 0.000031862 0.000021750 -0.000377941 4 1 0.000030840 0.000006803 -0.000007863 5 1 -0.000326904 0.000101766 -0.000076172 6 6 -0.000027672 0.000022406 -0.000000232 7 1 -0.000037449 0.000016332 -0.000001682 8 1 -0.000003200 -0.000014763 0.000029864 9 6 -0.000126072 -0.000133721 0.000370140 10 1 -0.000317757 0.000088524 0.000063885 11 6 -0.000031862 -0.000021750 -0.000377941 12 1 -0.000030840 -0.000006803 -0.000007863 13 1 0.000326904 -0.000101766 -0.000076172 14 6 0.000027672 -0.000022406 -0.000000232 15 1 0.000037449 -0.000016332 -0.000001682 16 1 0.000003200 0.000014763 0.000029864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377941 RMS 0.000152225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000504 at pt 17 Maximum DWI gradient std dev = 0.524785022 at pt 511 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 13.51234 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00124 0.31437 3 -0.00467 0.62864 4 -0.00967 0.94290 5 -0.01553 1.25714 6 -0.02169 1.57136 7 -0.02769 1.88555 8 -0.03326 2.19969 9 -0.03824 2.51374 10 -0.04257 2.82767 11 -0.04631 3.14159 12 -0.04956 3.45563 13 -0.05241 3.76982 14 -0.05492 4.08408 15 -0.05713 4.39837 16 -0.05908 4.71268 17 -0.06080 5.02700 18 -0.06231 5.34132 19 -0.06364 5.65564 20 -0.06481 5.96996 21 -0.06584 6.28428 22 -0.06675 6.59860 23 -0.06754 6.91294 24 -0.06823 7.22728 25 -0.06884 7.54163 26 -0.06936 7.85598 27 -0.06981 8.17032 28 -0.07019 8.48464 29 -0.07050 8.79892 30 -0.07077 9.11315 31 -0.07099 9.42729 32 -0.07117 9.74135 33 -0.07132 10.05537 34 -0.07145 10.36942 35 -0.07156 10.68356 36 -0.07167 10.99778 37 -0.07176 11.31206 38 -0.07185 11.62638 39 -0.07194 11.94070 40 -0.07201 12.25503 41 -0.07208 12.56936 42 -0.07215 12.88369 43 -0.07221 13.19802 44 -0.07226 13.51234 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008147 1.544156 0.076671 2 1 0 -1.028173 1.836866 0.109323 3 6 0 0.829518 1.946716 1.022556 4 1 0 0.498109 2.566033 1.834134 5 1 0 1.868433 1.670733 1.027504 6 6 0 0.392982 0.669418 -1.089722 7 1 0 1.457996 0.464048 -1.066274 8 1 0 0.181089 1.193553 -2.017854 9 6 0 -0.008147 -1.544156 0.076671 10 1 0 1.028173 -1.836866 0.109323 11 6 0 -0.829518 -1.946716 1.022556 12 1 0 -0.498109 -2.566033 1.834134 13 1 0 -1.868433 -1.670733 1.027504 14 6 0 -0.392982 -0.669418 -1.089722 15 1 0 -1.457996 -0.464048 -1.066274 16 1 0 -0.181089 -1.193553 -2.017854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072939 0.000000 4 H 2.091165 2.415822 1.073334 0.000000 5 H 2.093028 3.043186 1.074958 1.824829 0.000000 6 C 1.507892 2.195524 2.506746 3.486709 2.768074 7 H 2.138930 3.073710 2.637518 3.708382 2.451215 8 H 2.130697 2.530029 3.198720 4.101466 3.514119 9 C 3.088355 3.531689 3.712489 4.498736 3.842024 10 H 3.531689 4.210090 3.897301 4.758304 3.721873 11 C 3.712489 3.897301 4.232165 4.773485 4.512749 12 H 4.498736 4.758304 4.773485 5.227863 4.919488 13 H 3.842024 3.721873 4.512749 4.919488 5.012939 14 C 2.534026 2.850024 3.577762 4.450969 3.882390 15 H 2.736564 2.619347 3.925266 4.628186 4.472843 16 H 3.452231 3.798140 4.486280 5.425275 4.656058 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086759 1.751620 0.000000 9 C 2.534026 2.736564 3.452231 0.000000 10 H 2.850024 2.619347 3.798140 1.077360 0.000000 11 C 3.577762 3.925266 4.486280 1.315827 2.072939 12 H 4.450969 4.628186 5.425275 2.091165 2.415822 13 H 3.882390 4.472843 4.656058 2.093028 3.043186 14 C 1.552489 2.170579 2.159085 1.507892 2.195524 15 H 2.170579 3.060125 2.517884 2.138930 3.073710 16 H 2.159085 2.517884 2.414425 2.130697 2.530029 11 12 13 14 15 11 C 0.000000 12 H 1.073334 0.000000 13 H 1.074958 1.824829 0.000000 14 C 2.506746 3.486709 2.768074 0.000000 15 H 2.637518 3.708382 2.451215 1.084887 0.000000 16 H 3.198720 4.101466 3.514119 1.086759 1.751620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5330617 2.2746407 1.8233088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51983 -0.50200 -0.47246 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19374 0.28429 0.28986 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35860 0.36337 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89773 0.93256 Alpha virt. eigenvalues -- 0.94329 0.95039 1.01877 1.02721 1.05434 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40118 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62995 1.66644 Alpha virt. eigenvalues -- 1.71655 1.77844 1.97616 2.18225 2.27655 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267892 0.398271 0.548314 -0.051179 -0.054759 0.268840 2 H 0.398271 0.462421 -0.040425 -0.002170 0.002328 -0.041344 3 C 0.548314 -0.040425 5.185865 0.396278 0.399826 -0.078619 4 H -0.051179 -0.002170 0.396278 0.467698 -0.021811 0.002621 5 H -0.054759 0.002328 0.399826 -0.021811 0.471517 -0.002003 6 C 0.268840 -0.041344 -0.078619 0.002621 -0.002003 5.459645 7 H -0.049951 0.002264 0.001887 0.000054 0.002350 0.391173 8 H -0.048456 -0.000441 0.000914 -0.000063 0.000067 0.387636 9 C 0.001076 0.000144 0.000818 0.000007 0.000060 -0.091706 10 H 0.000144 0.000013 0.000025 0.000000 0.000032 -0.000211 11 C 0.000818 0.000025 -0.000012 0.000009 0.000002 0.000743 12 H 0.000007 0.000000 0.000009 0.000000 0.000000 -0.000071 13 H 0.000060 0.000032 0.000002 0.000000 0.000000 -0.000006 14 C -0.091706 -0.000211 0.000743 -0.000071 -0.000006 0.246648 15 H -0.001501 0.001932 0.000117 0.000000 0.000006 -0.041275 16 H 0.003914 -0.000032 -0.000048 0.000001 0.000000 -0.044729 7 8 9 10 11 12 1 C -0.049951 -0.048456 0.001076 0.000144 0.000818 0.000007 2 H 0.002264 -0.000441 0.000144 0.000013 0.000025 0.000000 3 C 0.001887 0.000914 0.000818 0.000025 -0.000012 0.000009 4 H 0.000054 -0.000063 0.000007 0.000000 0.000009 0.000000 5 H 0.002350 0.000067 0.000060 0.000032 0.000002 0.000000 6 C 0.391173 0.387636 -0.091706 -0.000211 0.000743 -0.000071 7 H 0.500307 -0.023299 -0.001501 0.001932 0.000117 0.000000 8 H -0.023299 0.504487 0.003914 -0.000032 -0.000048 0.000001 9 C -0.001501 0.003914 5.267892 0.398271 0.548314 -0.051179 10 H 0.001932 -0.000032 0.398271 0.462421 -0.040425 -0.002170 11 C 0.000117 -0.000048 0.548314 -0.040425 5.185865 0.396278 12 H 0.000000 0.000001 -0.051179 -0.002170 0.396278 0.467698 13 H 0.000006 0.000000 -0.054759 0.002328 0.399826 -0.021811 14 C -0.041275 -0.044729 0.268840 -0.041344 -0.078619 0.002621 15 H 0.002894 -0.000989 -0.049951 0.002264 0.001887 0.000054 16 H -0.000989 -0.001539 -0.048456 -0.000441 0.000914 -0.000063 13 14 15 16 1 C 0.000060 -0.091706 -0.001501 0.003914 2 H 0.000032 -0.000211 0.001932 -0.000032 3 C 0.000002 0.000743 0.000117 -0.000048 4 H 0.000000 -0.000071 0.000000 0.000001 5 H 0.000000 -0.000006 0.000006 0.000000 6 C -0.000006 0.246648 -0.041275 -0.044729 7 H 0.000006 -0.041275 0.002894 -0.000989 8 H 0.000000 -0.044729 -0.000989 -0.001539 9 C -0.054759 0.268840 -0.049951 -0.048456 10 H 0.002328 -0.041344 0.002264 -0.000441 11 C 0.399826 -0.078619 0.001887 0.000914 12 H -0.021811 0.002621 0.000054 -0.000063 13 H 0.471517 -0.002003 0.002350 0.000067 14 C -0.002003 5.459645 0.391173 0.387636 15 H 0.002350 0.391173 0.500307 -0.023299 16 H 0.000067 0.387636 -0.023299 0.504487 Mulliken charges: 1 1 C -0.191785 2 H 0.217193 3 C -0.415694 4 H 0.208625 5 H 0.202392 6 C -0.457341 7 H 0.214033 8 H 0.222578 9 C -0.191785 10 H 0.217193 11 C -0.415694 12 H 0.208625 13 H 0.202392 14 C -0.457341 15 H 0.214033 16 H 0.222578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025408 3 C -0.004677 6 C -0.020731 9 C 0.025408 11 C -0.004677 14 C -0.020731 APT charges: 1 1 C -0.480132 2 H 0.423318 3 C -0.903168 4 H 0.595984 5 H 0.394947 6 C -0.914513 7 H 0.382136 8 H 0.501428 9 C -0.480132 10 H 0.423318 11 C -0.903168 12 H 0.595984 13 H 0.394947 14 C -0.914513 15 H 0.382136 16 H 0.501428 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056814 3 C 0.087763 6 C -0.030949 9 C -0.056814 11 C 0.087763 14 C -0.030949 Electronic spatial extent (au): = 723.7237 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3631 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7272 YY= -41.5411 ZZ= -38.1946 XY= -1.5707 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0938 YY= -2.7201 ZZ= 0.6264 XY= -1.5707 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.6051 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7300 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.1199 XYZ= 2.0555 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.3732 YYYY= -630.4989 ZZZZ= -258.7773 XXXY= -74.1905 XXXZ= 0.0000 YYYX= -93.5005 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -123.3534 XXZZ= -69.5737 YYZZ= -125.2208 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -23.2484 N-N= 2.192344460159D+02 E-N=-9.767301496660D+02 KE= 2.312753268697D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 53.116 1.371 35.514 0.000 0.000 52.550 This type of calculation cannot be archived. IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 4 minutes 47.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 26 14:31:51 2015.