Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4024. 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 08-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts _Ci_irc_HF321G SA4213TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=75,calcall) hf/3-21g geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/10=4,18=10,38=1,42=75,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,42=75,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=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=10,42=75,44=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; ------------------------------------- chair_guess_ts_Ci_irc_HF321G SA4213TS ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41242 -0.00001 -0.27758 H -1.80415 -0.00006 -1.27959 C -0.97722 1.20637 0.25665 H -1.30072 2.12581 -0.19916 H -0.82317 1.27879 1.31733 C -0.97723 -1.20634 0.25673 H -1.30071 -2.12582 -0.19901 H -0.82308 -1.27866 1.31739 C 1.41242 -0.00003 0.27758 H 1.80415 -0.00008 1.27959 C 0.97721 -1.20636 -0.25673 H 1.30068 -2.12584 0.19901 H 0.82307 -1.27867 -1.31739 C 0.97723 1.20636 -0.25665 H 1.30075 2.12579 0.19916 H 0.82319 1.27878 -1.31733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 75 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 -1.412415 -0.000009 -0.277581 2 1 0 -1.804149 -0.000056 -1.279589 3 6 0 -0.977215 1.206373 0.256651 4 1 0 -1.300720 2.125807 -0.199164 5 1 0 -0.823174 1.278794 1.317330 6 6 0 -0.977228 -1.206344 0.256729 7 1 0 -1.300710 -2.125824 -0.199006 8 1 0 -0.823082 -1.278662 1.317394 9 6 0 1.412415 -0.000029 0.277581 10 1 0 1.804149 -0.000081 1.279589 11 6 0 0.977211 -1.206357 -0.256729 12 1 0 1.300677 -2.125842 0.199008 13 1 0 0.823067 -1.278673 -1.317394 14 6 0 0.977232 1.206360 -0.256651 15 1 0 1.300754 2.125789 0.199163 16 1 0 0.823187 1.278783 -1.317329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.389302 2.121161 0.000000 4 H 2.130192 2.437222 1.076003 0.000000 5 H 2.127506 3.056429 1.074250 1.801454 0.000000 6 C 1.389287 2.121132 2.412717 3.378715 2.706385 7 H 2.130198 2.437212 3.378729 4.251631 3.757491 8 H 2.127490 3.056411 2.706350 3.757459 2.557456 9 C 2.878866 3.573662 2.676971 3.479593 2.777467 10 H 3.573662 4.423710 3.199675 4.043058 2.922289 11 C 2.676943 3.199589 3.147158 4.036781 3.448916 12 H 3.479536 4.042915 4.036802 5.000233 4.165685 13 H 2.777332 2.922081 3.448780 4.165500 4.023993 14 C 2.676972 3.199675 2.020728 2.457184 2.392514 15 H 3.479596 4.043062 2.457188 2.631792 2.545342 16 H 2.777463 2.922285 2.392510 2.545334 3.106756 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074244 1.801466 0.000000 9 C 2.676943 3.479538 2.777330 0.000000 10 H 3.199589 4.042917 2.922078 1.075860 0.000000 11 C 2.020760 2.457168 2.392519 1.389286 2.121132 12 H 2.457165 2.631659 2.545359 2.130197 2.437211 13 H 2.392521 2.545365 3.106753 2.127488 3.056410 14 C 3.147160 4.036805 3.448780 1.389303 2.121161 15 H 4.036784 5.000237 4.165502 2.130192 2.437222 16 H 3.448914 4.165685 4.023990 2.127507 3.056430 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074244 1.801467 0.000000 14 C 2.412717 3.378729 2.706350 0.000000 15 H 3.378715 4.251631 3.757458 1.076003 0.000000 16 H 2.706384 3.757492 2.557456 1.074250 1.801454 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5895943 4.0334522 2.4711601 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 231.7449633694 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.619322328 A.U. after 10 cycles NFock= 10 Conv=0.55D-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 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 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= 6.66D-16 Solved reduced A of dimension 302 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 -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50751 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20666 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41870 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12138 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28952 1.29578 1.31540 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67664 Alpha virt. eigenvalues -- 1.77720 1.95816 2.00059 2.28256 2.30775 Alpha virt. eigenvalues -- 2.75351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303583 0.407692 0.438471 -0.044487 -0.049698 0.438495 2 H 0.407692 0.468771 -0.042395 -0.002380 0.002274 -0.042399 3 C 0.438471 -0.042395 5.372913 0.387631 0.397062 -0.112722 4 H -0.044487 -0.002380 0.387631 0.471788 -0.024087 0.003382 5 H -0.049698 0.002274 0.397062 -0.024087 0.474375 0.000558 6 C 0.438495 -0.042399 -0.112722 0.003382 0.000558 5.372937 7 H -0.044485 -0.002379 0.003382 -0.000062 -0.000042 0.387631 8 H -0.049700 0.002274 0.000558 -0.000042 0.001850 0.397064 9 C -0.052701 0.000010 -0.055771 0.001084 -0.006375 -0.055773 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055773 0.000218 -0.018447 0.000187 0.000460 0.093316 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010547 13 H -0.006377 0.000397 0.000460 -0.000011 -0.000005 -0.020977 14 C -0.055771 0.000219 0.093362 -0.010548 -0.020979 -0.018447 15 H 0.001084 -0.000016 -0.010548 -0.000291 -0.000563 0.000187 16 H -0.006375 0.000397 -0.020979 -0.000563 0.000957 0.000460 7 8 9 10 11 12 1 C -0.044485 -0.049700 -0.052701 0.000010 -0.055773 0.001084 2 H -0.002379 0.002274 0.000010 0.000004 0.000218 -0.000016 3 C 0.003382 0.000558 -0.055771 0.000219 -0.018447 0.000187 4 H -0.000062 -0.000042 0.001084 -0.000016 0.000187 0.000000 5 H -0.000042 0.001850 -0.006375 0.000397 0.000460 -0.000011 6 C 0.387631 0.397064 -0.055773 0.000218 0.093316 -0.010547 7 H 0.471777 -0.024085 0.001084 -0.000016 -0.010547 -0.000291 8 H -0.024085 0.474369 -0.006377 0.000397 -0.020977 -0.000563 9 C 0.001084 -0.006377 5.303583 0.407692 0.438495 -0.044485 10 H -0.000016 0.000397 0.407692 0.468771 -0.042399 -0.002379 11 C -0.010547 -0.020977 0.438495 -0.042399 5.372937 0.387631 12 H -0.000291 -0.000563 -0.044485 -0.002379 0.387631 0.471778 13 H -0.000563 0.000957 -0.049700 0.002274 0.397064 -0.024085 14 C 0.000187 0.000460 0.438471 -0.042395 -0.112722 0.003382 15 H 0.000000 -0.000011 -0.044487 -0.002380 0.003382 -0.000062 16 H -0.000011 -0.000005 -0.049697 0.002274 0.000558 -0.000042 13 14 15 16 1 C -0.006377 -0.055771 0.001084 -0.006375 2 H 0.000397 0.000219 -0.000016 0.000397 3 C 0.000460 0.093362 -0.010548 -0.020979 4 H -0.000011 -0.010548 -0.000291 -0.000563 5 H -0.000005 -0.020979 -0.000563 0.000957 6 C -0.020977 -0.018447 0.000187 0.000460 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000957 0.000460 -0.000011 -0.000005 9 C -0.049700 0.438471 -0.044487 -0.049697 10 H 0.002274 -0.042395 -0.002380 0.002274 11 C 0.397064 -0.112722 0.003382 0.000558 12 H -0.024085 0.003382 -0.000062 -0.000042 13 H 0.474369 0.000558 -0.000042 0.001850 14 C 0.000558 5.372913 0.387631 0.397062 15 H -0.000042 0.387631 0.471788 -0.024087 16 H 0.001850 0.397062 -0.024087 0.474375 Mulliken charges: 1 1 C -0.225052 2 H 0.207329 3 C -0.433382 4 H 0.218414 5 H 0.223825 6 C -0.433382 7 H 0.218420 8 H 0.223828 9 C -0.225052 10 H 0.207329 11 C -0.433382 12 H 0.218420 13 H 0.223828 14 C -0.433382 15 H 0.218414 16 H 0.223825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017724 3 C 0.008858 6 C 0.008866 9 C -0.017724 11 C 0.008866 14 C 0.008858 APT charges: 1 1 C -0.373853 2 H 0.467427 3 C -0.980285 4 H 0.531843 5 H 0.401637 6 C -0.980228 7 H 0.531849 8 H 0.401610 9 C -0.373852 10 H 0.467427 11 C -0.980229 12 H 0.531848 13 H 0.401611 14 C -0.980285 15 H 0.531844 16 H 0.401636 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093575 3 C -0.046805 6 C -0.046769 9 C 0.093575 11 C -0.046770 14 C -0.046804 Electronic spatial extent (au): = 569.9669 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3772 YY= -35.6387 ZZ= -36.8762 XY= 0.0001 XZ= 2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4132 YY= 3.3253 ZZ= 2.0879 XY= 0.0001 XZ= 2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0012 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6984 YYYY= -308.3046 ZZZZ= -86.4891 XXXY= 0.0005 XXXZ= 13.2322 YYYX= 0.0002 YYYZ= -0.0001 ZZZX= 2.6497 ZZZY= 0.0000 XXYY= -111.5104 XXZZ= -73.4669 YYZZ= -68.8259 XXYZ= 0.0000 YYXZ= 4.0257 ZZXY= 0.0000 N-N= 2.317449633694D+02 E-N=-1.001829924367D+03 KE= 2.312257214839D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.856 0.000 69.211 7.389 0.000 45.878 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 -0.000023700 -0.000004487 -0.000015426 2 1 0.000005065 0.000002046 -0.000001224 3 6 0.000040428 -0.000046164 -0.000009665 4 1 -0.000017358 -0.000015386 0.000003981 5 1 0.000006958 -0.000026219 -0.000006872 6 6 0.000029503 0.000051577 -0.000011864 7 1 -0.000019500 0.000015759 0.000004597 8 1 0.000006252 0.000023135 -0.000003881 9 6 0.000023668 -0.000003373 0.000015352 10 1 -0.000005039 0.000002039 0.000001201 11 6 -0.000029625 0.000050638 0.000012107 12 1 0.000019673 0.000015961 -0.000004831 13 1 -0.000006497 0.000023032 0.000003615 14 6 -0.000040200 -0.000046761 0.000010356 15 1 0.000016961 -0.000015564 -0.000004094 16 1 -0.000006591 -0.000026234 0.000006649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051577 RMS 0.000021344 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 -1.412415 0.006938 -0.277581 2 1 0 -1.804147 0.002826 -1.279590 3 6 0 -0.999990 1.202888 0.259870 4 1 0 -1.300627 2.126919 -0.201329 5 1 0 -0.812636 1.276394 1.314530 6 6 0 -0.954453 -1.209829 0.253509 7 1 0 -1.300805 -2.124712 -0.196841 8 1 0 -0.833619 -1.281062 1.320195 9 6 0 1.412415 0.006918 0.277581 10 1 0 1.804148 0.002801 1.279590 11 6 0 0.954436 -1.209842 -0.253509 12 1 0 1.300772 -2.124730 0.196843 13 1 0 0.833604 -1.281073 -1.320195 14 6 0 1.000007 1.202874 -0.259870 15 1 0 1.300661 2.126901 0.201328 16 1 0 0.812649 1.276383 -1.314529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075868 0.000000 3 C 1.374498 2.111102 0.000000 4 H 2.124296 2.434738 1.075603 0.000000 5 H 2.122752 3.055246 1.073691 1.805369 0.000000 6 C 1.404389 2.131409 2.413155 3.385352 2.706878 7 H 2.136096 2.439696 3.372239 4.251634 3.753675 8 H 2.132331 3.057642 2.705914 3.761312 2.557548 9 C 2.878866 3.573664 2.692649 3.476257 2.763636 10 H 3.573664 4.423708 3.216088 4.042848 2.910466 11 C 2.661412 3.183267 3.147158 4.027656 3.429673 12 H 3.482882 4.043127 4.046050 5.000234 4.157326 13 H 2.791167 2.933901 3.468246 4.173873 4.023993 14 C 2.692649 3.216089 2.066427 2.479961 2.402044 15 H 3.476260 4.042851 2.479965 2.632268 2.535470 16 H 2.763632 2.910462 2.402040 2.535461 3.090874 6 7 8 9 10 6 C 0.000000 7 H 1.076933 0.000000 8 H 1.075869 1.797612 0.000000 9 C 2.661413 3.482884 2.791165 0.000000 10 H 3.183268 4.043129 2.933899 1.075868 0.000000 11 C 1.975076 2.434401 2.383014 1.404388 2.131409 12 H 2.434398 2.631196 2.555253 2.136095 2.439696 13 H 2.383016 2.555260 3.122706 2.132330 3.057641 14 C 3.147159 4.046052 3.468245 1.374499 2.111102 15 H 4.027659 5.000238 4.173874 2.124296 2.434738 16 H 3.429671 4.157326 4.023990 2.122753 3.055247 11 12 13 14 15 11 C 0.000000 12 H 1.076933 0.000000 13 H 1.075869 1.797612 0.000000 14 C 2.413155 3.372239 2.705914 0.000000 15 H 3.385351 4.251634 3.761311 1.075603 0.000000 16 H 2.706877 3.753676 2.557548 1.073691 1.805369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5895028 4.0326188 2.4708315 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 231.7437933903 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000013 0.000000 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.620547040 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= 6.90D-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= 3.84D-03 2.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 7.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-12 4.29D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-14 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 301 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 -0.000083485 0.003553357 -0.000367520 2 1 -0.000044697 0.000135539 0.000013571 3 6 -0.012509644 -0.001273079 0.002182871 4 1 -0.000076494 -0.000105452 -0.000006411 5 1 0.000499422 -0.000186531 -0.000503948 6 6 0.012711304 -0.002288418 -0.001556415 7 1 -0.000015297 0.000209010 0.000170330 8 1 -0.000393393 -0.000044170 -0.000256575 9 6 0.000083488 0.003554477 0.000367428 10 1 0.000044742 0.000135530 -0.000013603 11 6 -0.012711471 -0.002289180 0.001556661 12 1 0.000015479 0.000209214 -0.000170561 13 1 0.000393150 -0.000044282 0.000256314 14 6 0.012509847 -0.001273855 -0.002182184 15 1 0.000076110 -0.000105627 0.000006303 16 1 -0.000499060 -0.000186534 0.000503736 ------------------------------------------------------------------- Cartesian Forces: Max 0.012711471 RMS 0.003795627 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 = 0.000006099 at pt 1 Maximum DWI gradient std dev = 0.024421832 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 0.31436 # 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 -1.412425 0.013456 -0.278085 2 1 0 -1.805786 0.005506 -1.279389 3 6 0 -1.022714 1.200124 0.263229 4 1 0 -1.303217 2.127738 -0.202211 5 1 0 -0.801183 1.273357 1.310378 6 6 0 -0.931462 -1.213606 0.250135 7 1 0 -1.301428 -2.123266 -0.194053 8 1 0 -0.841482 -1.282709 1.321180 9 6 0 1.412425 0.013436 0.278085 10 1 0 1.805787 0.005480 1.279389 11 6 0 0.931445 -1.213618 -0.250135 12 1 0 1.301398 -2.123284 0.194054 13 1 0 0.841464 -1.282721 -1.321180 14 6 0 1.022731 1.200110 -0.263229 15 1 0 1.303248 2.127720 0.202210 16 1 0 0.801200 1.273346 -1.310377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075828 0.000000 3 C 1.361277 2.102376 0.000000 4 H 2.118459 2.432439 1.075074 0.000000 5 H 2.117588 3.053452 1.072828 1.808294 0.000000 6 C 1.419867 2.142457 2.415489 3.392255 2.706671 7 H 2.141253 2.442131 3.366261 4.251012 3.748414 8 H 2.136275 3.058160 2.704915 3.763651 2.556407 9 C 2.879080 3.575286 2.708939 3.475006 2.748289 10 H 3.575287 4.426150 3.234218 4.045370 2.899097 11 C 2.645793 3.168290 3.147766 4.020034 3.409142 12 H 3.486174 4.044425 4.056023 5.001223 4.147795 13 H 2.801453 2.944352 3.485689 4.181265 4.019567 14 C 2.708939 3.234218 2.112108 2.504845 2.410034 15 H 3.475007 4.045370 2.504846 2.637653 2.527172 16 H 2.748288 2.899096 2.410033 2.527170 3.071805 6 7 8 9 10 6 C 0.000000 7 H 1.077804 0.000000 8 H 1.077037 1.792769 0.000000 9 C 2.645793 3.486174 2.801453 0.000000 10 H 3.168290 4.044426 2.944352 1.075828 0.000000 11 C 1.928910 2.411706 2.370037 1.419867 2.142457 12 H 2.411706 2.631602 2.562989 2.141253 2.442130 13 H 2.370037 2.562990 3.132791 2.136275 3.058160 14 C 3.147766 4.056024 3.485689 1.361277 2.102376 15 H 4.020035 5.001224 4.181265 2.118459 2.432439 16 H 3.409142 4.147795 4.019567 2.117588 3.053452 11 12 13 14 15 11 C 0.000000 12 H 1.077804 0.000000 13 H 1.077037 1.792769 0.000000 14 C 2.415489 3.366261 2.704915 0.000000 15 H 3.392255 4.251012 3.763651 1.075074 0.000000 16 H 2.706671 3.748414 2.556407 1.072828 1.808294 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5878149 4.0303635 2.4692423 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 231.7359865545 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000011 0.000000 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.623967481 A.U. after 10 cycles NFock= 10 Conv=0.72D-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= 6.68D-02 1.16D-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= 3.64D-03 2.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 1.10D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-12 3.63D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 298 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 -0.000021129 0.005625299 -0.000719574 2 1 -0.000165385 0.000213622 0.000033445 3 6 -0.022666879 -0.001891582 0.003945433 4 1 -0.000351403 -0.000016854 0.000008432 5 1 0.000831250 -0.000261908 -0.000675682 6 6 0.022909172 -0.003795689 -0.003346695 7 1 0.000089743 0.000255010 0.000254160 8 1 -0.000528985 -0.000127845 -0.000222890 9 6 0.000021228 0.005625266 0.000719581 10 1 0.000165376 0.000213617 -0.000033444 11 6 -0.022909166 -0.003795457 0.003346783 12 1 -0.000089735 0.000255044 -0.000254194 13 1 0.000528947 -0.000127849 0.000222845 14 6 0.022666851 -0.001891888 -0.003945352 15 1 0.000351355 -0.000016896 -0.000008432 16 1 -0.000831239 -0.000261891 0.000675583 ------------------------------------------------------------------- Cartesian Forces: Max 0.022909172 RMS 0.006823453 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 = 0.000017067 at pt 18 Maximum DWI gradient std dev = 0.017227077 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 0.62860 # 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 -1.412369 0.019034 -0.278791 2 1 0 -1.808289 0.007663 -1.279000 3 6 0 -1.045643 1.198178 0.266921 4 1 0 -1.309058 2.128578 -0.202058 5 1 0 -0.790902 1.270697 1.305795 6 6 0 -0.908361 -1.217261 0.246483 7 1 0 -1.300265 -2.121729 -0.191681 8 1 0 -0.846749 -1.284314 1.320893 9 6 0 1.412369 0.019015 0.278791 10 1 0 1.808289 0.007638 1.279000 11 6 0 0.908344 -1.217274 -0.246483 12 1 0 1.300235 -2.121747 0.191681 13 1 0 0.846731 -1.284325 -1.320893 14 6 0 1.045659 1.198164 -0.266921 15 1 0 1.309088 2.128560 0.202058 16 1 0 0.790920 1.270687 -1.305795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075779 0.000000 3 C 1.350063 2.094953 0.000000 4 H 2.113465 2.430497 1.074696 0.000000 5 H 2.112769 3.051475 1.072106 1.810543 0.000000 6 C 1.434700 2.153464 2.419424 3.399469 2.706636 7 H 2.145466 2.444312 3.361091 4.250328 3.743052 8 H 2.139540 3.058301 2.704290 3.765759 2.555666 9 C 2.879243 3.577636 2.726241 3.476728 2.734200 10 H 3.577636 4.429786 3.253708 4.050898 2.889954 11 C 2.629679 3.153832 3.148977 4.014171 3.389248 12 H 3.487479 4.044776 4.065797 5.002869 4.137969 13 H 2.808604 2.952985 3.502150 4.188929 4.013661 14 C 2.726241 3.253708 2.158363 2.532700 2.419019 15 H 3.476728 4.050898 2.532701 2.649150 2.522721 16 H 2.734200 2.889953 2.419019 2.522721 3.053287 6 7 8 9 10 6 C 0.000000 7 H 1.078720 0.000000 8 H 1.078262 1.787406 0.000000 9 C 2.629679 3.487479 2.808604 0.000000 10 H 3.153832 4.044776 2.952985 1.075779 0.000000 11 C 1.882401 2.387257 2.354042 1.434700 2.153464 12 H 2.387257 2.628606 2.566312 2.145466 2.444312 13 H 2.354042 2.566312 3.137979 2.139540 3.058301 14 C 3.148977 4.065798 3.502150 1.350063 2.094953 15 H 4.014172 5.002870 4.188930 2.113465 2.430497 16 H 3.389249 4.137969 4.013661 2.112769 3.051475 11 12 13 14 15 11 C 0.000000 12 H 1.078720 0.000000 13 H 1.078262 1.787406 0.000000 14 C 2.419424 3.361091 2.704290 0.000000 15 H 3.399469 4.250328 3.765759 1.074696 0.000000 16 H 2.706636 3.743052 2.555666 1.072106 1.810543 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5845550 4.0263364 2.4663998 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 231.7145715313 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000011 0.000000 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.628959642 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= 6.41D-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= 3.38D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-05 1.39D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-09 5.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-12 3.34D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 298 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 0.000087987 0.006008639 -0.001190399 2 1 -0.000316477 0.000202661 0.000057912 3 6 -0.029224402 -0.001598565 0.005333470 4 1 -0.000879568 0.000032831 0.000128527 5 1 0.000921572 -0.000296973 -0.000776818 6 6 0.029382730 -0.004475484 -0.004760503 7 1 0.000289218 0.000272035 0.000265290 8 1 -0.000354472 -0.000145107 -0.000300476 9 6 -0.000087902 0.006008624 0.001190403 10 1 0.000316474 0.000202655 -0.000057909 11 6 -0.029382763 -0.004475103 0.004760520 12 1 -0.000289203 0.000272036 -0.000265301 13 1 0.000354457 -0.000145109 0.000300474 14 6 0.029224358 -0.001598998 -0.005333480 15 1 0.000879551 0.000032814 -0.000128518 16 1 -0.000921560 -0.000296958 0.000776809 ------------------------------------------------------------------- Cartesian Forces: Max 0.029382763 RMS 0.008735877 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 = 0.000017507 at pt 28 Maximum DWI gradient std dev = 0.010884294 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.94285 # 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 -1.412223 0.023508 -0.279748 2 1 0 -1.811761 0.009051 -1.278425 3 6 0 -1.068761 1.197006 0.270967 4 1 0 -1.319443 2.129393 -0.200425 5 1 0 -0.782426 1.268355 1.301067 6 6 0 -0.885280 -1.220574 0.242511 7 1 0 -1.296994 -2.120178 -0.189757 8 1 0 -0.848775 -1.285593 1.319356 9 6 0 1.412223 0.023488 0.279748 10 1 0 1.811762 0.009026 1.278424 11 6 0 0.885262 -1.220586 -0.242511 12 1 0 1.296964 -2.120195 0.189757 13 1 0 0.848757 -1.285605 -1.319356 14 6 0 1.068778 1.196991 -0.270967 15 1 0 1.319474 2.129375 0.200425 16 1 0 0.782444 1.268345 -1.301067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075730 0.000000 3 C 1.341026 2.088995 0.000000 4 H 2.109420 2.429056 1.074429 0.000000 5 H 2.108380 3.049452 1.071534 1.812251 0.000000 6 C 1.448503 2.164160 2.424699 3.406900 2.706638 7 H 2.148665 2.446180 3.356794 4.249644 3.737578 8 H 2.142044 3.058089 2.703851 3.767412 2.554875 9 C 2.879328 3.580808 2.744541 3.482443 2.721998 10 H 3.580808 4.434794 3.274703 4.060468 2.883788 11 C 2.612967 3.139914 3.150653 4.010594 3.370259 12 H 3.486487 4.043937 4.075178 5.005681 4.128093 13 H 2.811866 2.959082 3.517010 4.197060 4.006256 14 C 2.744541 3.274703 2.205167 2.564751 2.429679 15 H 3.482443 4.060468 2.564752 2.669188 2.524034 16 H 2.721998 2.883788 2.429678 2.524034 3.036432 6 7 8 9 10 6 C 0.000000 7 H 1.079653 0.000000 8 H 1.079424 1.781812 0.000000 9 C 2.612967 3.486488 2.811866 0.000000 10 H 3.139915 4.043937 2.959083 1.075730 0.000000 11 C 1.835774 2.360994 2.334639 1.448504 2.164160 12 H 2.360994 2.621574 2.564518 2.148665 2.446180 13 H 2.334639 2.564518 3.137582 2.142044 3.058089 14 C 3.150654 4.075178 3.517010 1.341026 2.088995 15 H 4.010594 5.005681 4.197060 2.109420 2.429056 16 H 3.370259 4.128093 4.006256 2.108380 3.049452 11 12 13 14 15 11 C 0.000000 12 H 1.079653 0.000000 13 H 1.079424 1.781812 0.000000 14 C 2.424699 3.356794 2.703851 0.000000 15 H 3.406901 4.249644 3.767413 1.074429 0.000000 16 H 2.706638 3.737578 2.554876 1.071534 1.812251 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5804078 4.0201677 2.4624153 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 231.6822838844 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000005 0.000000 Rot= 1.000000 0.000000 -0.000098 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.634825524 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= 6.14D-02 9.61D-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= 3.12D-03 1.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-07 9.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-12 3.20D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.000266753 0.005138362 -0.001613144 2 1 -0.000463955 0.000112058 0.000086455 3 6 -0.032421201 -0.000865854 0.006267504 4 1 -0.001561712 0.000067825 0.000312544 5 1 0.000773531 -0.000262457 -0.000795737 6 6 0.032040552 -0.004330331 -0.005679478 7 1 0.000573265 0.000261676 0.000222327 8 1 -0.000001741 -0.000121246 -0.000399719 9 6 -0.000266683 0.005138353 0.001613149 10 1 0.000463951 0.000112051 -0.000086452 11 6 -0.032040588 -0.004329904 0.005679486 12 1 -0.000573255 0.000261681 -0.000222334 13 1 0.000001733 -0.000121243 0.000399718 14 6 0.032421173 -0.000866327 -0.006267512 15 1 0.001561704 0.000067801 -0.000312540 16 1 -0.000773526 -0.000262445 0.000795732 ------------------------------------------------------------------- Cartesian Forces: Max 0.032421201 RMS 0.009579805 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 = 0.000014767 at pt 33 Maximum DWI gradient std dev = 0.007883160 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.25707 # 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 -1.411950 0.026856 -0.280923 2 1 0 -1.816210 0.009421 -1.277614 3 6 0 -1.092126 1.196493 0.275349 4 1 0 -1.335307 2.130137 -0.197116 5 1 0 -0.776340 1.266600 1.296436 6 6 0 -0.862548 -1.223401 0.238284 7 1 0 -1.291375 -2.118739 -0.188364 8 1 0 -0.847495 -1.286474 1.316791 9 6 0 1.411951 0.026836 0.280923 10 1 0 1.816210 0.009395 1.277614 11 6 0 0.862531 -1.223413 -0.238284 12 1 0 1.291345 -2.118757 0.188364 13 1 0 0.847477 -1.286485 -1.316791 14 6 0 1.092143 1.196478 -0.275349 15 1 0 1.335338 2.130119 0.197116 16 1 0 0.776357 1.266590 -1.296436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075696 0.000000 3 C 1.334083 2.084498 0.000000 4 H 2.106346 2.428206 1.074268 0.000000 5 H 2.104526 3.047551 1.071100 1.813516 0.000000 6 C 1.461014 2.174228 2.431043 3.414571 2.706885 7 H 2.150972 2.447648 3.353430 4.249112 3.732347 8 H 2.143860 3.057563 2.703622 3.768701 2.554146 9 C 2.879251 3.584740 2.763789 3.492825 2.712360 10 H 3.584741 4.441134 3.297296 4.074855 2.881360 11 C 2.595815 3.126618 3.152848 4.009799 3.352824 12 H 3.483058 4.041675 4.084041 5.010090 4.118712 13 H 2.811209 2.962454 3.530177 4.206130 3.997998 14 C 2.763790 3.297296 2.252621 2.601991 2.442674 15 H 3.492825 4.074855 2.601991 2.699586 2.532459 16 H 2.712360 2.881360 2.442673 2.532459 3.022227 6 7 8 9 10 6 C 0.000000 7 H 1.080533 0.000000 8 H 1.080454 1.776285 0.000000 9 C 2.595815 3.483058 2.811209 0.000000 10 H 3.126618 4.041675 2.962454 1.075696 0.000000 11 C 1.789697 2.333112 2.312233 1.461014 2.174228 12 H 2.333112 2.610052 2.557475 2.150972 2.447648 13 H 2.312233 2.557475 3.131881 2.143860 3.057563 14 C 3.152848 4.084041 3.530178 1.334083 2.084498 15 H 4.009799 5.010090 4.206130 2.106346 2.428206 16 H 3.352825 4.118712 3.997998 2.104526 3.047551 11 12 13 14 15 11 C 0.000000 12 H 1.080533 0.000000 13 H 1.080454 1.776285 0.000000 14 C 2.431043 3.353430 2.703622 0.000000 15 H 3.414571 4.249112 3.768701 1.074268 0.000000 16 H 2.706885 3.732347 2.554147 1.071100 1.813516 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5758669 4.0111339 2.4572205 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 231.6371326441 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.640977261 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= 5.89D-02 8.66D-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= 2.88D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-05 9.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 8.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-12 2.98D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 0.000472793 0.003720722 -0.001871097 2 1 -0.000581814 -0.000025433 0.000119005 3 6 -0.033094750 -0.000166147 0.006697839 4 1 -0.002272077 0.000072262 0.000512246 5 1 0.000470960 -0.000170054 -0.000741221 6 6 0.031442229 -0.003582291 -0.006006209 7 1 0.000843074 0.000223769 0.000153573 8 1 0.000372014 -0.000072789 -0.000466182 9 6 -0.000472744 0.003720718 0.001871102 10 1 0.000581809 -0.000025442 -0.000119003 11 6 -0.031442258 -0.003581867 0.006006212 12 1 -0.000843068 0.000223779 -0.000153577 13 1 -0.000372018 -0.000072782 0.000466181 14 6 0.033094735 -0.000166626 -0.006697845 15 1 0.002272073 0.000072228 -0.000512243 16 1 -0.000470957 -0.000170048 0.000741218 ------------------------------------------------------------------- Cartesian Forces: Max 0.033094750 RMS 0.009580728 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= -0.0033221429 Current lowest Hessian eigenvalue = 0.0004352142 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011631 at pt 45 Maximum DWI gradient std dev = 0.006454096 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.57127 # 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 -1.411545 0.029162 -0.282258 2 1 0 -1.821618 0.008575 -1.276499 3 6 0 -1.115890 1.196444 0.280018 4 1 0 -1.357406 2.130644 -0.192039 5 1 0 -0.773100 1.265701 1.292097 6 6 0 -0.840648 -1.225625 0.233952 7 1 0 -1.283596 -2.117498 -0.187472 8 1 0 -0.843274 -1.286877 1.313530 9 6 0 1.411545 0.029143 0.282258 10 1 0 1.821619 0.008549 1.276498 11 6 0 0.840631 -1.225637 -0.233952 12 1 0 1.283567 -2.117516 0.187472 13 1 0 0.843256 -1.286889 -1.313530 14 6 0 1.115906 1.196429 -0.280018 15 1 0 1.357436 2.130625 0.192039 16 1 0 0.773118 1.265691 -1.292097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075685 0.000000 3 C 1.328952 2.081305 0.000000 4 H 2.104114 2.427905 1.074196 0.000000 5 H 2.101246 3.045889 1.070796 1.814442 0.000000 6 C 1.472035 2.183349 2.438093 3.422433 2.707571 7 H 2.152558 2.448598 3.350953 4.248785 3.727703 8 H 2.145094 3.056730 2.703581 3.769684 2.553633 9 C 2.878978 3.589358 2.783976 3.508326 2.705832 10 H 3.589358 4.448704 3.321599 4.094641 2.883269 11 C 2.578595 3.114122 3.155727 4.012199 3.337622 12 H 3.477427 4.038025 4.092467 5.016535 4.110503 13 H 2.807069 2.963301 3.541834 4.216655 3.989689 14 C 2.783976 3.321599 2.300990 2.645330 2.458596 15 H 3.508327 4.094641 2.645330 2.741876 2.549001 16 H 2.705832 2.883269 2.458595 2.549000 3.011454 6 7 8 9 10 6 C 0.000000 7 H 1.081313 0.000000 8 H 1.081317 1.771107 0.000000 9 C 2.578595 3.477427 2.807070 0.000000 10 H 3.114122 4.038025 2.963302 1.075685 0.000000 11 C 1.745174 2.304326 2.287791 1.472035 2.183349 12 H 2.304326 2.594400 2.545863 2.152558 2.448598 13 H 2.287791 2.545863 3.121831 2.145094 3.056730 14 C 3.155727 4.092467 3.541834 1.328952 2.081305 15 H 4.012199 5.016535 4.216656 2.104114 2.427905 16 H 3.337622 4.110503 3.989689 2.101246 3.045889 11 12 13 14 15 11 C 0.000000 12 H 1.081313 0.000000 13 H 1.081317 1.771107 0.000000 14 C 2.438093 3.350953 2.703581 0.000000 15 H 3.422433 4.248785 3.769684 1.074196 0.000000 16 H 2.707571 3.727703 2.553633 1.070796 1.814442 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5715939 3.9980547 2.4506274 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 231.5744616401 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000016 0.000000 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.646984906 A.U. after 11 cycles NFock= 11 Conv=0.19D-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= 5.69D-02 7.81D-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= 2.67D-03 1.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 7.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-10 6.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-12 3.01D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 296 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 0.000612020 0.002295252 -0.001925238 2 1 -0.000657870 -0.000173563 0.000153455 3 6 -0.032116040 0.000242563 0.006662422 4 1 -0.002895850 0.000033297 0.000685219 5 1 0.000106698 -0.000043927 -0.000640017 6 6 0.028312125 -0.002515954 -0.005709057 7 1 0.001007981 0.000173918 0.000091249 8 1 0.000643954 -0.000011533 -0.000472263 9 6 -0.000611992 0.002295253 0.001925243 10 1 0.000657864 -0.000173572 -0.000153453 11 6 -0.028312141 -0.002515570 0.005709057 12 1 -0.001007977 0.000173931 -0.000091251 13 1 -0.000643955 -0.000011523 0.000472263 14 6 0.032116033 0.000242100 -0.006662426 15 1 0.002895847 0.000033256 -0.000685218 16 1 -0.000106696 -0.000043926 0.000640015 ------------------------------------------------------------------- Cartesian Forces: Max 0.032116040 RMS 0.008984230 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 = 0.000008717 at pt 33 Maximum DWI gradient std dev = 0.005515343 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.88545 # 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 -1.411066 0.030569 -0.283682 2 1 0 -1.827969 0.006386 -1.275007 3 6 0 -1.140308 1.196631 0.284917 4 1 0 -1.386331 2.130625 -0.185208 5 1 0 -0.773072 1.265896 1.288183 6 6 0 -0.820229 -1.227151 0.229751 7 1 0 -1.274292 -2.116464 -0.186917 8 1 0 -0.836872 -1.286696 1.309985 9 6 0 1.411067 0.030549 0.283682 10 1 0 1.827969 0.006361 1.275007 11 6 0 0.820212 -1.227162 -0.229751 12 1 0 1.274262 -2.116481 0.186917 13 1 0 0.836854 -1.286708 -1.309985 14 6 0 1.140324 1.196615 -0.284917 15 1 0 1.386361 2.130606 0.185208 16 1 0 0.773090 1.265886 -1.288183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.325261 2.079164 0.000000 4 H 2.102509 2.427982 1.074193 0.000000 5 H 2.098531 3.044522 1.070608 1.815138 0.000000 6 C 1.481405 2.191221 2.445447 3.430353 2.708835 7 H 2.153559 2.448875 3.349205 4.248567 3.723909 8 H 2.145847 3.055572 2.703655 3.770357 2.553483 9 C 2.878600 3.594641 2.805220 3.529251 2.702882 10 H 3.594641 4.457404 3.347788 4.120249 2.889986 11 C 2.561913 3.102751 3.159635 4.018153 3.325360 12 H 3.470198 4.033314 4.100788 5.025450 4.104247 13 H 2.800297 2.962194 3.552443 4.229165 3.982227 14 C 2.805220 3.347788 2.350744 2.695609 2.478010 15 H 3.529251 4.120249 2.695609 2.797326 2.574380 16 H 2.702882 2.889985 2.478010 2.574379 3.004710 6 7 8 9 10 6 C 0.000000 7 H 1.081971 0.000000 8 H 1.082002 1.766513 0.000000 9 C 2.561913 3.470198 2.800297 0.000000 10 H 3.102751 4.033314 2.962195 1.075694 0.000000 11 C 1.703582 2.275882 2.262799 1.481405 2.191221 12 H 2.275882 2.575825 2.531148 2.153559 2.448875 13 H 2.262799 2.531148 3.108955 2.145847 3.055572 14 C 3.159635 4.100788 3.552443 1.325261 2.079164 15 H 4.018153 5.025450 4.229166 2.102509 2.427982 16 H 3.325360 4.104247 3.982227 2.098531 3.044522 11 12 13 14 15 11 C 0.000000 12 H 1.081971 0.000000 13 H 1.082002 1.766513 0.000000 14 C 2.445447 3.349205 2.703655 0.000000 15 H 3.430353 4.248567 3.770357 1.074193 0.000000 16 H 2.708835 3.723910 2.553483 1.070608 1.815138 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5683076 3.9791835 2.4422545 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 231.4828636699 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000032 0.000000 Rot= 1.000000 0.000000 -0.000176 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.652559629 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= 5.52D-02 7.10D-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= 2.50D-03 1.68D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 6.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-10 6.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-12 3.09D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 296 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 0.000568590 0.001138626 -0.001795000 2 1 -0.000690218 -0.000302591 0.000184297 3 6 -0.030156892 0.000322717 0.006254120 4 1 -0.003348511 -0.000053276 0.000804154 5 1 -0.000249874 0.000088953 -0.000518594 6 6 0.023403666 -0.001378430 -0.004846817 7 1 0.001018057 0.000128966 0.000057610 8 1 0.000755160 0.000055111 -0.000416227 9 6 -0.000568578 0.001138627 0.001795006 10 1 0.000690210 -0.000302601 -0.000184296 11 6 -0.023403669 -0.001378112 0.004846815 12 1 -0.001018054 0.000128979 -0.000057611 13 1 -0.000755158 0.000055122 0.000416227 14 6 0.030156888 0.000322283 -0.006254123 15 1 0.003348508 -0.000053323 -0.000804154 16 1 0.000249876 0.000088949 0.000518593 ------------------------------------------------------------------- Cartesian Forces: Max 0.030156892 RMS 0.008013600 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 = 0.000006372 at pt 33 Maximum DWI gradient std dev = 0.005025883 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 2.19958 # 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 -1.410688 0.031228 -0.285116 2 1 0 -1.835239 0.002808 -1.273100 3 6 0 -1.165689 1.196833 0.289981 4 1 0 -1.422424 2.129691 -0.176758 5 1 0 -0.776598 1.267368 1.284791 6 6 0 -0.802125 -1.227909 0.225997 7 1 0 -1.264498 -2.115567 -0.186406 8 1 0 -0.829334 -1.285779 1.306624 9 6 0 1.410688 0.031208 0.285116 10 1 0 1.835240 0.002783 1.273100 11 6 0 0.802108 -1.227920 -0.225997 12 1 0 1.264468 -2.115585 0.186406 13 1 0 0.829316 -1.285791 -1.306624 14 6 0 1.165705 1.196816 -0.289981 15 1 0 1.422454 2.129672 0.176758 16 1 0 0.776616 1.267358 -1.284791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075716 0.000000 3 C 1.322647 2.077791 0.000000 4 H 2.101292 2.428171 1.074236 0.000000 5 H 2.096359 3.043459 1.070520 1.815714 0.000000 6 C 1.488963 2.197563 2.452681 3.438090 2.710739 7 H 2.154029 2.448298 3.347940 4.248206 3.721118 8 H 2.146186 3.054060 2.703712 3.770626 2.553785 9 C 2.878424 3.600679 2.827795 3.555768 2.704009 10 H 3.600679 4.467164 3.376070 4.151891 2.901898 11 C 2.546647 3.093011 3.165104 4.027967 3.316815 12 H 3.462311 4.028143 4.109562 5.037227 4.100826 13 H 2.792066 2.959978 3.562669 4.244108 3.976558 14 C 2.827795 3.376070 2.402447 2.753451 2.501485 15 H 3.555768 4.151892 2.753451 2.866759 2.609049 16 H 2.704009 2.901898 2.501485 2.609049 3.002537 6 7 8 9 10 6 C 0.000000 7 H 1.082498 0.000000 8 H 1.082517 1.762684 0.000000 9 C 2.546647 3.462311 2.792067 0.000000 10 H 3.093011 4.028143 2.959978 1.075716 0.000000 11 C 1.666691 2.249521 2.239169 1.488963 2.197563 12 H 2.249521 2.556298 2.515447 2.154029 2.448298 13 H 2.239169 2.515447 3.095188 2.146186 3.054060 14 C 3.165104 4.109562 3.562669 1.322647 2.077791 15 H 4.027968 5.037227 4.244108 2.101292 2.428171 16 H 3.316815 4.100826 3.976559 2.096359 3.043459 11 12 13 14 15 11 C 0.000000 12 H 1.082498 0.000000 13 H 1.082517 1.762684 0.000000 14 C 2.452681 3.347940 2.703712 0.000000 15 H 3.438090 4.248206 3.770626 1.074236 0.000000 16 H 2.710739 3.721118 2.553786 1.070520 1.815714 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5666963 3.9522825 2.4315152 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 231.3415409950 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000050 0.000000 Rot= 1.000000 0.000000 -0.000193 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.657536118 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= 5.39D-02 6.50D-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= 2.35D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 6.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 5.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 3.00D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 296 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 0.000246280 0.000337506 -0.001529557 2 1 -0.000683590 -0.000392924 0.000204147 3 6 -0.027673308 0.000167794 0.005583146 4 1 -0.003577584 -0.000178954 0.000856824 5 1 -0.000556976 0.000204624 -0.000395494 6 6 0.017576044 -0.000357880 -0.003592907 7 1 0.000877339 0.000098450 0.000060477 8 1 0.000710763 0.000121488 -0.000314400 9 6 -0.000246280 0.000337504 0.001529563 10 1 0.000683582 -0.000392934 -0.000204145 11 6 -0.017576036 -0.000357641 0.003592904 12 1 -0.000877337 0.000098461 -0.000060478 13 1 -0.000710760 0.000121499 0.000314400 14 6 0.027673304 0.000167396 -0.005583148 15 1 0.003577580 -0.000179005 -0.000856824 16 1 0.000556980 0.000204615 0.000395493 ------------------------------------------------------------------- Cartesian Forces: Max 0.027673308 RMS 0.006884823 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 = 0.000004341 at pt 33 Maximum DWI gradient std dev = 0.004927038 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 2.51360 # 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 -1.410732 0.031293 -0.286470 2 1 0 -1.843364 -0.002080 -1.270816 3 6 0 -1.192216 1.196865 0.295105 4 1 0 -1.465372 2.127426 -0.167026 5 1 0 -0.783995 1.270191 1.282010 6 6 0 -0.787240 -1.227870 0.223040 7 1 0 -1.255502 -2.114695 -0.185547 8 1 0 -0.821835 -1.283948 1.303914 9 6 0 1.410732 0.031274 0.286469 10 1 0 1.843364 -0.002106 1.270816 11 6 0 0.787223 -1.227881 -0.223040 12 1 0 1.255473 -2.114712 0.185547 13 1 0 0.821817 -1.283960 -1.303914 14 6 0 1.192233 1.196849 -0.295105 15 1 0 1.465402 2.127406 0.167026 16 1 0 0.784013 1.270180 -1.282010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075743 0.000000 3 C 1.320809 2.076914 0.000000 4 H 2.100244 2.428174 1.074301 0.000000 5 H 2.094707 3.042673 1.070515 1.816269 0.000000 6 C 1.494602 2.202173 2.459378 3.445291 2.713253 7 H 2.153961 2.446739 3.346859 4.247350 3.719341 8 H 2.146154 3.052202 2.703574 3.770316 2.554514 9 C 2.879048 3.607685 2.852020 3.587686 2.709769 10 H 3.607685 4.477929 3.406507 4.189275 2.919226 11 C 2.533880 3.085516 3.172704 4.041709 3.312744 12 H 3.454965 4.023306 4.119433 5.052034 4.101126 13 H 2.783767 2.957617 3.573190 4.261608 3.973579 14 C 2.852020 3.406507 2.456409 2.818731 2.529457 15 H 3.587686 4.189275 2.818731 2.949750 2.652885 16 H 2.709769 2.919226 2.529457 2.652884 3.005471 6 7 8 9 10 6 C 0.000000 7 H 1.082899 0.000000 8 H 1.082880 1.759744 0.000000 9 C 2.533880 3.454965 2.783767 0.000000 10 H 3.085516 4.023306 2.957618 1.075743 0.000000 11 C 1.636436 2.227234 2.218964 1.494602 2.202173 12 H 2.227234 2.538248 2.501224 2.153961 2.446739 13 H 2.218964 2.501224 3.082590 2.146154 3.052202 14 C 3.172704 4.119433 3.573190 1.320809 2.076914 15 H 4.041709 5.052034 4.261609 2.100244 2.428174 16 H 3.312744 4.101126 3.973579 2.094707 3.042673 11 12 13 14 15 11 C 0.000000 12 H 1.082899 0.000000 13 H 1.082880 1.759744 0.000000 14 C 2.459378 3.346859 2.703574 0.000000 15 H 3.445291 4.247350 3.770316 1.074301 0.000000 16 H 2.713253 3.719341 2.554514 1.070515 1.816269 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5673251 3.9152286 2.4177784 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 231.1235462457 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000066 0.000000 Rot= 1.000000 0.000000 -0.000200 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.661868263 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= 5.28D-02 6.01D-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= 2.24D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-10 5.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-12 2.85D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.000376823 -0.000129596 -0.001189712 2 1 -0.000647637 -0.000436241 0.000206837 3 6 -0.024974423 -0.000084521 0.004760961 4 1 -0.003565851 -0.000320381 0.000843517 5 1 -0.000792626 0.000284984 -0.000281701 6 6 0.011871796 0.000422341 -0.002233459 7 1 0.000643835 0.000082493 0.000093310 8 1 0.000566615 0.000181052 -0.000195571 9 6 0.000376818 -0.000129606 0.001189718 10 1 0.000647629 -0.000436250 -0.000206836 11 6 -0.011871780 0.000422502 0.002233456 12 1 -0.000643833 0.000082502 -0.000093311 13 1 -0.000566611 0.000181060 0.000195571 14 6 0.024974416 -0.000084879 -0.004760963 15 1 0.003565845 -0.000320431 -0.000843517 16 1 0.000792630 0.000284972 0.000281700 ------------------------------------------------------------------- Cartesian Forces: Max 0.024974423 RMS 0.005809005 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 = 0.000002426 at pt 33 Maximum DWI gradient std dev = 0.005025613 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 = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 2.82752 # 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 -1.411635 0.030924 -0.287646 2 1 0 -1.852173 -0.008021 -1.268301 3 6 0 -1.219750 1.196608 0.300121 4 1 0 -1.513671 2.123560 -0.156622 5 1 0 -0.795367 1.274229 1.279922 6 6 0 -0.776128 -1.227080 0.221127 7 1 0 -1.248396 -2.113750 -0.183948 8 1 0 -0.815338 -1.281081 1.302191 9 6 0 1.411635 0.030904 0.287646 10 1 0 1.852173 -0.008047 1.268301 11 6 0 0.776111 -1.227090 -0.221127 12 1 0 1.248366 -2.113768 0.183948 13 1 0 0.815320 -1.281092 -1.302191 14 6 0 1.219767 1.196591 -0.300121 15 1 0 1.513700 2.123539 0.156622 16 1 0 0.795385 1.274218 -1.279922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075767 0.000000 3 C 1.319511 2.076304 0.000000 4 H 2.099216 2.427767 1.074357 0.000000 5 H 2.093529 3.042112 1.070578 1.816861 0.000000 6 C 1.498430 2.205078 2.465219 3.451587 2.716241 7 H 2.153376 2.444271 3.345686 4.245694 3.718408 8 H 2.145812 3.050104 2.703079 3.769269 2.555485 9 C 2.881287 3.615927 2.878057 3.624086 2.720538 10 H 3.615927 4.489602 3.438791 4.231201 2.941740 11 C 2.524531 3.080678 3.182684 4.058833 3.313502 12 H 3.449306 4.019520 4.130821 5.069496 4.105670 13 H 2.776691 2.955905 3.584399 4.281143 3.973825 14 C 2.878057 3.438791 2.512277 2.889904 2.561899 15 H 3.624086 4.231201 2.889904 3.043534 2.704611 16 H 2.720538 2.941740 2.561899 2.704611 3.013850 6 7 8 9 10 6 C 0.000000 7 H 1.083193 0.000000 8 H 1.083122 1.757694 0.000000 9 C 2.524531 3.449306 2.776691 0.000000 10 H 3.080679 4.019520 2.955906 1.075767 0.000000 11 C 1.614012 2.210470 2.203661 1.498430 2.205078 12 H 2.210470 2.523721 2.490524 2.153376 2.444271 13 H 2.203661 2.490524 3.072759 2.145812 3.050104 14 C 3.182684 4.130822 3.584399 1.319511 2.076304 15 H 4.058833 5.069496 4.281143 2.099216 2.427767 16 H 3.313502 4.105670 3.973825 2.093529 3.042112 11 12 13 14 15 11 C 0.000000 12 H 1.083193 0.000000 13 H 1.083122 1.757694 0.000000 14 C 2.465219 3.345687 2.703079 0.000000 15 H 3.451587 4.245694 3.769269 1.074357 0.000000 16 H 2.716241 3.718408 2.555485 1.070578 1.816861 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5704952 3.8673081 2.4007566 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 230.8093073759 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000080 0.000000 Rot= 1.000000 0.000000 -0.000194 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.665610876 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= 5.21D-02 5.62D-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= 2.15D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-05 7.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 4.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 2.69D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.19D-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 -0.001196646 -0.000349553 -0.000839312 2 1 -0.000595547 -0.000437349 0.000191338 3 6 -0.022285408 -0.000319056 0.003900257 4 1 -0.003344889 -0.000441472 0.000774728 5 1 -0.000947963 0.000321624 -0.000184481 6 6 0.007284454 0.000924524 -0.001074001 7 1 0.000406751 0.000074770 0.000139377 8 1 0.000401843 0.000226662 -0.000091241 9 6 0.001196639 -0.000349573 0.000839317 10 1 0.000595539 -0.000437357 -0.000191337 11 6 -0.007284432 0.000924622 0.001073997 12 1 -0.000406750 0.000074776 -0.000139377 13 1 -0.000401838 0.000226667 0.000091240 14 6 0.022285398 -0.000319376 -0.003900258 15 1 0.003344881 -0.000441519 -0.000774729 16 1 0.000947968 0.000321610 0.000184480 ------------------------------------------------------------------- Cartesian Forces: Max 0.022285408 RMS 0.004929912 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 = 0.000000848 at pt 33 Maximum DWI gradient std dev = 0.005249697 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 = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 3.14142 # 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 -1.413783 0.030263 -0.288571 2 1 0 -1.861438 -0.014647 -1.265767 3 6 0 -1.247888 1.196028 0.304837 4 1 0 -1.564842 2.118144 -0.146304 5 1 0 -0.810420 1.279122 1.278545 6 6 0 -0.768506 -1.225652 0.220259 7 1 0 -1.243483 -2.112712 -0.181369 8 1 0 -0.810172 -1.277188 1.301513 9 6 0 1.413784 0.030243 0.288571 10 1 0 1.861437 -0.014673 1.265767 11 6 0 0.768489 -1.225663 -0.220259 12 1 0 1.243453 -2.112729 0.181369 13 1 0 0.810154 -1.277199 -1.301513 14 6 0 1.247905 1.196011 -0.304837 15 1 0 1.564872 2.118122 0.146304 16 1 0 0.810438 1.279110 -1.278545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075790 0.000000 3 C 1.318584 2.075807 0.000000 4 H 2.098168 2.426925 1.074377 0.000000 5 H 2.092737 3.041710 1.070697 1.817500 0.000000 6 C 1.500871 2.206650 2.470121 3.456804 2.719488 7 H 2.152402 2.441242 3.344276 4.243188 3.717987 8 H 2.145260 3.047966 2.702177 3.767490 2.556413 9 C 2.885867 3.625611 2.905825 3.663421 2.736207 10 H 3.625611 4.502051 3.472332 4.275774 2.968651 11 C 2.518794 3.078337 3.194697 4.078106 3.318631 12 H 3.445891 4.017026 4.143658 5.088633 4.114225 13 H 2.771535 2.955117 3.596214 4.301566 3.977152 14 C 2.905825 3.472332 2.569180 2.964289 2.598212 15 H 3.663422 4.275774 2.964289 3.143362 2.761866 16 H 2.736207 2.968651 2.598212 2.761865 3.027522 6 7 8 9 10 6 C 0.000000 7 H 1.083413 0.000000 8 H 1.083283 1.756359 0.000000 9 C 2.518795 3.445891 2.771535 0.000000 10 H 3.078337 4.017026 2.955117 1.075790 0.000000 11 C 1.598877 2.199181 2.193312 1.500871 2.206650 12 H 2.199181 2.513251 2.483995 2.152402 2.441242 13 H 2.193311 2.483995 3.066138 2.145260 3.047966 14 C 3.194697 4.143659 3.596214 1.318584 2.075807 15 H 4.078106 5.088633 4.301566 2.098168 2.426925 16 H 3.318631 4.114225 3.977152 2.092737 3.041710 11 12 13 14 15 11 C 0.000000 12 H 1.083413 0.000000 13 H 1.083283 1.756359 0.000000 14 C 2.470121 3.344276 2.702177 0.000000 15 H 3.456804 4.243188 3.767490 1.074377 0.000000 16 H 2.719489 3.717987 2.556413 1.070697 1.817500 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761663 3.8100523 2.3807985 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 230.4014682092 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000090 0.000000 Rot= 1.000000 0.000000 -0.000176 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.668863812 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= 5.15D-02 5.31D-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= 2.09D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-10 4.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-12 2.54D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.002010738 -0.000435666 -0.000530667 2 1 -0.000539188 -0.000412472 0.000163791 3 6 -0.019755033 -0.000486433 0.003098740 4 1 -0.002993910 -0.000511382 0.000669122 5 1 -0.001026950 0.000319608 -0.000109283 6 6 0.004245582 0.001203303 -0.000271140 7 1 0.000234548 0.000068381 0.000181870 8 1 0.000276063 0.000254818 -0.000018986 9 6 0.002010730 -0.000435696 0.000530671 10 1 0.000539181 -0.000412480 -0.000163790 11 6 -0.004245558 0.001203360 0.000271137 12 1 -0.000234547 0.000068384 -0.000181871 13 1 -0.000276058 0.000254822 0.000018986 14 6 0.019755022 -0.000486716 -0.003098740 15 1 0.002993902 -0.000511424 -0.000669122 16 1 0.001026954 0.000319592 0.000109282 ------------------------------------------------------------------- Cartesian Forces: Max 0.019755033 RMS 0.004260890 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 = 0.000000102 at pt 79 Maximum DWI gradient std dev = 0.005697016 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 3.45545 # 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 -1.417344 0.029398 -0.289218 2 1 0 -1.870967 -0.021679 -1.263384 3 6 0 -1.276262 1.195151 0.309122 4 1 0 -1.616569 2.111492 -0.136690 5 1 0 -0.828578 1.284441 1.277807 6 6 0 -0.763424 -1.223703 0.220246 7 1 0 -1.240238 -2.111631 -0.177749 8 1 0 -0.806008 -1.272376 1.301714 9 6 0 1.417344 0.029378 0.289218 10 1 0 1.870966 -0.021705 1.263384 11 6 0 0.763407 -1.223713 -0.220246 12 1 0 1.240209 -2.111648 0.177749 13 1 0 0.805991 -1.272387 -1.301714 14 6 0 1.276279 1.195134 -0.309122 15 1 0 1.616599 2.111469 0.136690 16 1 0 0.828596 1.284430 -1.277807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075817 0.000000 3 C 1.317914 2.075362 0.000000 4 H 2.097157 2.425814 1.074354 0.000000 5 H 2.092211 3.041410 1.070861 1.818170 0.000000 6 C 1.502474 2.207413 2.474219 3.461038 2.722768 7 H 2.151231 2.438098 3.342626 4.240056 3.717716 8 H 2.144624 3.045998 2.700938 3.765179 2.557029 9 C 2.893103 3.636780 2.935121 3.704217 2.756203 10 H 3.636780 4.515154 3.506622 4.321300 2.998961 11 C 2.516092 3.077815 3.208019 4.098153 3.327074 12 H 3.444521 4.015501 4.157500 5.108323 4.125946 13 H 2.768214 2.954969 3.608229 4.321656 3.982853 14 C 2.935121 3.506622 2.626345 3.039410 2.637564 15 H 3.704217 4.321300 3.039410 3.244705 2.822235 16 H 2.756203 2.998961 2.637564 2.822235 3.045881 6 7 8 9 10 6 C 0.000000 7 H 1.083590 0.000000 8 H 1.083400 1.755481 0.000000 9 C 2.516092 3.444521 2.768214 0.000000 10 H 3.077816 4.015501 2.954969 1.075817 0.000000 11 C 1.589102 2.191985 2.186731 1.502474 2.207413 12 H 2.191985 2.505793 2.480862 2.151231 2.438098 13 H 2.186731 2.480862 3.062087 2.144624 3.045998 14 C 3.208019 4.157500 3.608229 1.317914 2.075362 15 H 4.098153 5.108323 4.321656 2.097157 2.425814 16 H 3.327074 4.125946 3.982853 2.092211 3.041410 11 12 13 14 15 11 C 0.000000 12 H 1.083590 0.000000 13 H 1.083400 1.755481 0.000000 14 C 2.474219 3.342626 2.700938 0.000000 15 H 3.461038 4.240056 3.765179 1.074354 0.000000 16 H 2.722768 3.717716 2.557029 1.070861 1.818170 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841209 3.7463196 2.3586804 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 229.9222995803 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000101 0.000000 Rot= 1.000000 0.000000 -0.000153 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.671715229 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= 5.11D-02 5.05D-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= 2.03D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-12 2.45D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 -0.002640133 -0.000473609 -0.000288378 2 1 -0.000483763 -0.000379124 0.000133399 3 6 -0.017447456 -0.000593769 0.002409148 4 1 -0.002600626 -0.000526764 0.000549082 5 1 -0.001044905 0.000293557 -0.000057224 6 6 0.002514806 0.001350763 0.000214615 7 1 0.000139997 0.000060722 0.000213400 8 1 0.000204353 0.000268378 0.000023667 9 6 0.002640126 -0.000473648 0.000288381 10 1 0.000483757 -0.000379131 -0.000133398 11 6 -0.002514781 0.001350796 -0.000214618 12 1 -0.000139996 0.000060724 -0.000213400 13 1 -0.000204348 0.000268381 -0.000023667 14 6 0.017447444 -0.000594019 -0.002409148 15 1 0.002600618 -0.000526800 -0.000549082 16 1 0.001044909 0.000293541 0.000057223 ------------------------------------------------------------------- Cartesian Forces: Max 0.017447456 RMS 0.003736894 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 = 0.006134080 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 3.76961 # 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 -1.422251 0.028355 -0.289604 2 1 0 -1.880617 -0.029013 -1.261234 3 6 0 -1.304670 1.194013 0.312923 4 1 0 -1.667419 2.103963 -0.128137 5 1 0 -0.849245 1.289866 1.277581 6 6 0 -0.759888 -1.221292 0.220888 7 1 0 -1.237877 -2.110566 -0.173098 8 1 0 -0.802267 -1.266731 1.302597 9 6 0 1.422252 0.028335 0.289604 10 1 0 1.880617 -0.029040 1.261234 11 6 0 0.759871 -1.221303 -0.220888 12 1 0 1.237847 -2.110583 0.173098 13 1 0 0.802250 -1.266742 -1.302597 14 6 0 1.304686 1.193995 -0.312923 15 1 0 1.667449 2.103940 0.128137 16 1 0 0.849263 1.289854 -1.277581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.317431 2.074965 0.000000 4 H 2.096265 2.424655 1.074304 0.000000 5 H 2.091845 3.041177 1.071058 1.818848 0.000000 6 C 1.503644 2.207770 2.477692 3.464499 2.725895 7 H 2.150012 2.435162 3.340797 4.236600 3.717316 8 H 2.143999 3.044341 2.699468 3.762588 2.557151 9 C 2.902875 3.649292 2.965712 3.745505 2.779794 10 H 3.649292 4.528767 3.541356 4.366762 3.031819 11 C 2.515557 3.078320 3.221961 4.117977 3.337758 12 H 3.444601 4.014357 4.171846 5.127740 4.139914 13 H 2.766195 2.954904 3.619991 4.340538 3.990113 14 C 2.965712 3.541356 2.683360 3.113775 2.679238 15 H 3.745505 4.366762 3.113776 3.344700 2.884039 16 H 2.779794 3.031819 2.679238 2.884039 3.068189 6 7 8 9 10 6 C 0.000000 7 H 1.083746 0.000000 8 H 1.083492 1.754847 0.000000 9 C 2.515557 3.444601 2.766195 0.000000 10 H 3.078320 4.014357 2.954904 1.075851 0.000000 11 C 1.582666 2.187251 2.182509 1.503644 2.207770 12 H 2.187251 2.499812 2.479904 2.150012 2.435162 13 H 2.182509 2.479904 3.059659 2.143999 3.044341 14 C 3.221961 4.171846 3.619991 1.317431 2.074965 15 H 4.117977 5.127740 4.340539 2.096265 2.424655 16 H 3.337759 4.139914 3.990113 2.091845 3.041177 11 12 13 14 15 11 C 0.000000 12 H 1.083746 0.000000 13 H 1.083492 1.754847 0.000000 14 C 2.477692 3.340797 2.699468 0.000000 15 H 3.464499 4.236600 3.762588 1.074304 0.000000 16 H 2.725895 3.717316 2.557151 1.071058 1.818848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5941890 3.6788525 2.3352133 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 229.3991455665 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000111 0.000000 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.674226102 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= 5.08D-02 4.83D-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= 1.98D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-05 8.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.92D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-10 3.96D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 2.36D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.003010772 -0.000500126 -0.000111657 2 1 -0.000428911 -0.000347078 0.000106114 3 6 -0.015370944 -0.000662281 0.001839951 4 1 -0.002223766 -0.000505986 0.000432813 5 1 -0.001021238 0.000257971 -0.000024319 6 6 0.001605138 0.001431122 0.000502976 7 1 0.000098778 0.000053010 0.000235570 8 1 0.000172626 0.000273513 0.000047827 9 6 0.003010764 -0.000500170 0.000111660 10 1 0.000428905 -0.000347084 -0.000106113 11 6 -0.001605113 0.001431143 -0.000502978 12 1 -0.000098777 0.000053012 -0.000235570 13 1 -0.000172621 0.000273516 -0.000047827 14 6 0.015370931 -0.000662501 -0.001839951 15 1 0.002223758 -0.000506017 -0.000432814 16 1 0.001021242 0.000257955 0.000024319 ------------------------------------------------------------------- Cartesian Forces: Max 0.015370944 RMS 0.003299520 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 = 0.006332292 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.08385 # 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 -1.428296 0.027127 -0.289759 2 1 0 -1.890231 -0.036661 -1.259342 3 6 0 -1.333017 1.192637 0.316230 4 1 0 -1.716753 2.095822 -0.120805 5 1 0 -0.871940 1.295220 1.277747 6 6 0 -0.757199 -1.218440 0.222074 7 1 0 -1.235816 -2.109545 -0.167382 8 1 0 -0.798447 -1.260261 1.304053 9 6 0 1.428297 0.027107 0.289759 10 1 0 1.890230 -0.036687 1.259342 11 6 0 0.757182 -1.218450 -0.222074 12 1 0 1.235786 -2.109562 0.167382 13 1 0 0.798430 -1.260272 -1.304053 14 6 0 1.333034 1.192618 -0.316230 15 1 0 1.716782 2.095798 0.120805 16 1 0 0.871958 1.295208 -1.277747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.317086 2.074630 0.000000 4 H 2.095532 2.423602 1.074242 0.000000 5 H 2.091571 3.040994 1.071275 1.819511 0.000000 6 C 1.504586 2.207930 2.480670 3.467368 2.728754 7 H 2.148811 2.432588 3.338822 4.233035 3.716615 8 H 2.143435 3.043055 2.697826 3.759893 2.556672 9 C 2.914784 3.662841 2.997335 3.786751 2.806300 10 H 3.662841 4.542649 3.576314 4.411658 3.066578 11 C 2.516417 3.079179 3.236054 4.137029 3.349931 12 H 3.445541 4.013034 4.186338 5.146435 4.155474 13 H 2.764868 2.954339 3.631135 4.357704 3.998295 14 C 2.997335 3.576314 2.740043 3.186718 2.722720 15 H 3.786751 4.411658 3.186718 3.442026 2.946341 16 H 2.806300 3.066578 2.722720 2.946341 3.093822 6 7 8 9 10 6 C 0.000000 7 H 1.083891 0.000000 8 H 1.083572 1.754336 0.000000 9 C 2.516417 3.445541 2.764868 0.000000 10 H 3.079179 4.013034 2.954339 1.075892 0.000000 11 C 1.578168 2.183822 2.179631 1.504586 2.207930 12 H 2.183822 2.494170 2.480209 2.148811 2.432588 13 H 2.179631 2.480209 3.058142 2.143435 3.043055 14 C 3.236054 4.186338 3.631135 1.317086 2.074630 15 H 4.137029 5.146435 4.357704 2.095532 2.423602 16 H 3.349931 4.155474 3.998295 2.091571 3.040994 11 12 13 14 15 11 C 0.000000 12 H 1.083891 0.000000 13 H 1.083572 1.754336 0.000000 14 C 2.480670 3.338822 2.697826 0.000000 15 H 3.467368 4.233035 3.759893 1.074242 0.000000 16 H 2.728754 3.716615 2.556673 1.071275 1.819511 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6062893 3.6096956 2.3110526 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 228.8548318125 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000120 0.000000 Rot= 1.000000 0.000000 -0.000108 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.676439875 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= 5.05D-02 4.64D-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= 1.94D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-08 3.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-10 3.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-12 2.29D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 9.61D-09. 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 -0.003137575 -0.000520880 0.000012043 2 1 -0.000372926 -0.000318566 0.000083358 3 6 -0.013513739 -0.000704860 0.001378943 4 1 -0.001888815 -0.000468604 0.000329828 5 1 -0.000973094 0.000221896 -0.000004658 6 6 0.001129255 0.001469052 0.000691435 7 1 0.000083180 0.000046894 0.000252728 8 1 0.000162715 0.000275200 0.000062442 9 6 0.003137567 -0.000520926 -0.000012041 10 1 0.000372921 -0.000318571 -0.000083357 11 6 -0.001129231 0.001469067 -0.000691437 12 1 -0.000083179 0.000046895 -0.000252729 13 1 -0.000162711 0.000275202 -0.000062442 14 6 0.013513726 -0.000705053 -0.001378943 15 1 0.001888808 -0.000468630 -0.000329828 16 1 0.000973097 0.000221882 0.000004658 ------------------------------------------------------------------- Cartesian Forces: Max 0.013513739 RMS 0.002918086 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 = 0.006341295 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.39813 # 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 -1.435212 0.025701 -0.289713 2 1 0 -1.899592 -0.044655 -1.257724 3 6 0 -1.361260 1.191035 0.319054 4 1 0 -1.764384 2.087225 -0.114755 5 1 0 -0.896335 1.300436 1.278220 6 6 0 -0.754948 -1.215157 0.223782 7 1 0 -1.233767 -2.108567 -0.160495 8 1 0 -0.794200 -1.252903 1.306057 9 6 0 1.435212 0.025681 0.289713 10 1 0 1.899592 -0.044681 1.257724 11 6 0 0.754931 -1.215167 -0.223782 12 1 0 1.233737 -2.108585 0.160495 13 1 0 0.794183 -1.252914 -1.306057 14 6 0 1.361276 1.191016 -0.319054 15 1 0 1.764413 2.087201 0.114755 16 1 0 0.896353 1.300424 -1.278220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075938 0.000000 3 C 1.316841 2.074358 0.000000 4 H 2.094957 2.422720 1.074177 0.000000 5 H 2.091352 3.040856 1.071505 1.820144 0.000000 6 C 1.505379 2.207973 2.483233 3.469769 2.731307 7 H 2.147645 2.430426 3.336705 4.229459 3.715517 8 H 2.142943 3.042158 2.696027 3.757182 2.555533 9 C 2.928322 3.677014 3.029714 3.827659 2.835182 10 H 3.677014 4.556455 3.611267 4.455720 3.102736 11 C 2.518100 3.079875 3.250037 4.155072 3.363175 12 H 3.446905 4.011098 4.200790 5.164234 4.172282 13 H 2.763695 2.952736 3.641401 4.372870 4.006986 14 C 3.029714 3.611267 2.796317 3.258018 2.767683 15 H 3.827659 4.455720 3.258018 3.536252 3.008692 16 H 2.835182 3.102736 2.767683 3.008692 3.122357 6 7 8 9 10 6 C 0.000000 7 H 1.084029 0.000000 8 H 1.083644 1.753897 0.000000 9 C 2.518100 3.446905 2.763695 0.000000 10 H 3.079875 4.011098 2.952736 1.075938 0.000000 11 C 1.574816 2.181074 2.177530 1.505379 2.207973 12 H 2.181074 2.488295 2.481337 2.147645 2.430426 13 H 2.177530 2.481337 3.057139 2.142943 3.042158 14 C 3.250037 4.200790 3.641402 1.316841 2.074358 15 H 4.155072 5.164234 4.372870 2.094957 2.422720 16 H 3.363175 4.172282 4.006986 2.091352 3.040856 11 12 13 14 15 11 C 0.000000 12 H 1.084029 0.000000 13 H 1.083644 1.753897 0.000000 14 C 2.483234 3.336705 2.696027 0.000000 15 H 3.469769 4.229459 3.757182 1.074177 0.000000 16 H 2.731307 3.715517 2.555533 1.071505 1.820144 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6203536 3.5402414 2.2866747 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 228.3053983781 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000124 0.000000 Rot= 1.000000 0.000000 -0.000091 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.678391378 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= 5.02D-02 4.47D-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= 1.91D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-08 3.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-10 3.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-12 2.22D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-15 9.99D-09. 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 -0.003075457 -0.000531932 0.000097377 2 1 -0.000315202 -0.000292606 0.000064393 3 6 -0.011860032 -0.000727004 0.001009374 4 1 -0.001600680 -0.000426412 0.000242637 5 1 -0.000913013 0.000189230 0.000006811 6 6 0.000867274 0.001470333 0.000831766 7 1 0.000076454 0.000042907 0.000267677 8 1 0.000162673 0.000275603 0.000071963 9 6 0.003075450 -0.000531977 -0.000097376 10 1 0.000315198 -0.000292610 -0.000064392 11 6 -0.000867250 0.001470344 -0.000831767 12 1 -0.000076453 0.000042908 -0.000267677 13 1 -0.000162668 0.000275606 -0.000071963 14 6 0.011860020 -0.000727173 -0.001009374 15 1 0.001600673 -0.000426434 -0.000242637 16 1 0.000913015 0.000189217 -0.000006812 ------------------------------------------------------------------- Cartesian Forces: Max 0.011860032 RMS 0.002578863 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 = 0.006286018 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.71242 # 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 -1.442729 0.024075 -0.289490 2 1 0 -1.908436 -0.053010 -1.256405 3 6 0 -1.389372 1.189219 0.321416 4 1 0 -1.810316 2.078259 -0.110016 5 1 0 -0.922233 1.305505 1.278955 6 6 0 -0.752907 -1.211465 0.226038 7 1 0 -1.231642 -2.107622 -0.152282 8 1 0 -0.789292 -1.244568 1.308632 9 6 0 1.442729 0.024055 0.289490 10 1 0 1.908436 -0.053037 1.256405 11 6 0 0.752890 -1.211475 -0.226038 12 1 0 1.231612 -2.107639 0.152282 13 1 0 0.789274 -1.244579 -1.308632 14 6 0 1.389389 1.189199 -0.321416 15 1 0 1.810345 2.078234 0.110016 16 1 0 0.922251 1.305492 -1.278955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.316667 2.074146 0.000000 4 H 2.094517 2.422012 1.074114 0.000000 5 H 2.091171 3.040758 1.071738 1.820736 0.000000 6 C 1.506048 2.207918 2.485451 3.471790 2.733577 7 H 2.146513 2.428697 3.334430 4.225902 3.713974 8 H 2.142529 3.041663 2.694069 3.754495 2.553708 9 C 2.942972 3.691347 3.062584 3.868030 2.866042 10 H 3.691347 4.569762 3.645948 4.498737 3.139877 11 C 2.520189 3.079993 3.263790 4.172030 3.377311 12 H 3.448401 4.008217 4.215144 5.181107 4.190226 13 H 2.762240 2.949611 3.650606 4.385863 4.015942 14 C 3.062584 3.645948 2.852147 3.327645 2.813948 15 H 3.868030 4.498737 3.327645 3.627340 3.070913 16 H 2.866042 3.139877 2.813948 3.070913 3.153572 6 7 8 9 10 6 C 0.000000 7 H 1.084163 0.000000 8 H 1.083712 1.753512 0.000000 9 C 2.520189 3.448401 2.762240 0.000000 10 H 3.079993 4.008217 2.949611 1.075988 0.000000 11 C 1.572195 2.178735 2.175921 1.506048 2.207918 12 H 2.178735 2.482011 2.483162 2.146513 2.428697 13 H 2.175921 2.483162 3.056459 2.142529 3.041663 14 C 3.263790 4.215144 3.650606 1.316667 2.074146 15 H 4.172030 5.181107 4.385864 2.094517 2.422012 16 H 3.377311 4.190226 4.015942 2.091171 3.040758 11 12 13 14 15 11 C 0.000000 12 H 1.084163 0.000000 13 H 1.083712 1.753512 0.000000 14 C 2.485451 3.334430 2.694069 0.000000 15 H 3.471790 4.225902 3.754495 1.074114 0.000000 16 H 2.733577 3.713975 2.553708 1.071738 1.820736 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6362737 3.4714309 2.2624158 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 227.7613362185 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000121 0.000000 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.680110601 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= 5.00D-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= 1.87D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-05 8.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.61D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-10 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-12 2.15D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -0.002884882 -0.000530096 0.000156916 2 1 -0.000256585 -0.000267882 0.000048355 3 6 -0.010393201 -0.000732443 0.000715701 4 1 -0.001355640 -0.000384680 0.000170342 5 1 -0.000849017 0.000160826 0.000013444 6 6 0.000713072 0.001438576 0.000943870 7 1 0.000071718 0.000040924 0.000280943 8 1 0.000166273 0.000274880 0.000077822 9 6 0.002884875 -0.000530137 -0.000156914 10 1 0.000256581 -0.000267885 -0.000048354 11 6 -0.000713050 0.001438585 -0.000943872 12 1 -0.000071717 0.000040925 -0.000280943 13 1 -0.000166268 0.000274882 -0.000077822 14 6 0.010393189 -0.000732590 -0.000715701 15 1 0.001355634 -0.000384699 -0.000170342 16 1 0.000849019 0.000160814 -0.000013445 ------------------------------------------------------------------- Cartesian Forces: Max 0.010393201 RMS 0.002275420 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 = 0.006255550 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.02673 # 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 -1.450597 0.022255 -0.289102 2 1 0 -1.916468 -0.061712 -1.255424 3 6 0 -1.417338 1.187200 0.323338 4 1 0 -1.854609 2.068976 -0.106607 5 1 0 -0.949533 1.310436 1.279942 6 6 0 -0.750942 -1.207396 0.228886 7 1 0 -1.229445 -2.106694 -0.142583 8 1 0 -0.783556 -1.235170 1.311814 9 6 0 1.450597 0.022234 0.289102 10 1 0 1.916467 -0.061739 1.255424 11 6 0 0.750925 -1.207407 -0.228886 12 1 0 1.229416 -2.106711 0.142583 13 1 0 0.783538 -1.235181 -1.311814 14 6 0 1.417354 1.187180 -0.323338 15 1 0 1.854638 2.068950 0.106607 16 1 0 0.949552 1.310423 -1.279942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.316543 2.073982 0.000000 4 H 2.094182 2.421453 1.074052 0.000000 5 H 2.091023 3.040696 1.071970 1.821281 0.000000 6 C 1.506609 2.207763 2.487387 3.473507 2.735624 7 H 2.145413 2.427420 3.331985 4.222362 3.711968 8 H 2.142194 3.041579 2.691959 3.751860 2.551211 9 C 2.958250 3.705366 3.095701 3.907700 2.898595 10 H 3.705366 4.582112 3.680066 4.540494 3.177644 11 C 2.522378 3.079185 3.277263 4.187892 3.392293 12 H 3.449828 4.004126 4.229401 5.197082 4.209311 13 H 2.760153 2.944528 3.658621 4.396566 4.025035 14 C 3.095702 3.680066 2.907520 3.395626 2.861443 15 H 3.907700 4.540494 3.395626 3.715369 3.132959 16 H 2.898595 3.177644 2.861443 3.132959 3.187402 6 7 8 9 10 6 C 0.000000 7 H 1.084293 0.000000 8 H 1.083775 1.753181 0.000000 9 C 2.522378 3.449828 2.760153 0.000000 10 H 3.079185 4.004126 2.944528 1.076041 0.000000 11 C 1.570082 2.176702 2.174662 1.506609 2.207763 12 H 2.176702 2.475342 2.485707 2.145413 2.427420 13 H 2.174662 2.485707 3.056012 2.142194 3.041579 14 C 3.277263 4.229401 3.658621 1.316543 2.073982 15 H 4.187892 5.197082 4.396566 2.094182 2.421453 16 H 3.392293 4.209311 4.025035 2.091023 3.040696 11 12 13 14 15 11 C 0.000000 12 H 1.084293 0.000000 13 H 1.083775 1.753181 0.000000 14 C 2.487387 3.331985 2.691959 0.000000 15 H 3.473507 4.222362 3.751860 1.074052 0.000000 16 H 2.735624 3.711968 2.551211 1.071970 1.821281 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6539043 3.4039190 2.2385182 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 227.2295452007 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000111 0.000000 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.681624168 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= 4.98D-02 4.18D-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= 1.84D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-08 3.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-10 3.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.09D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.52D-15 1.05D-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 -0.002617595 -0.000514876 0.000199652 2 1 -0.000198904 -0.000243592 0.000034937 3 6 -0.009096156 -0.000725375 0.000484984 4 1 -0.001147866 -0.000345405 0.000111191 5 1 -0.000785575 0.000136205 0.000017049 6 6 0.000617029 0.001379970 0.001032086 7 1 0.000067214 0.000040758 0.000291683 8 1 0.000170308 0.000272408 0.000080089 9 6 0.002617588 -0.000514913 -0.000199651 10 1 0.000198901 -0.000243595 -0.000034937 11 6 -0.000617008 0.001379977 -0.001032087 12 1 -0.000067213 0.000040759 -0.000291683 13 1 -0.000170304 0.000272411 -0.000080089 14 6 0.009096144 -0.000725504 -0.000484984 15 1 0.001147860 -0.000345421 -0.000111191 16 1 0.000785577 0.000136194 -0.000017049 ------------------------------------------------------------------- Cartesian Forces: Max 0.009096156 RMS 0.002004107 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 = 0.000000467 at pt 68 Maximum DWI gradient std dev = 0.006312219 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.34103 # 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 -1.458595 0.020254 -0.288555 2 1 0 -1.923401 -0.070719 -1.254817 3 6 0 -1.445142 1.184988 0.324848 4 1 0 -1.897328 2.059411 -0.104540 5 1 0 -0.978191 1.315236 1.281196 6 6 0 -0.748962 -1.202987 0.232365 7 1 0 -1.227209 -2.105767 -0.131275 8 1 0 -0.776878 -1.224654 1.315624 9 6 0 1.458595 0.020233 0.288555 10 1 0 1.923400 -0.070746 1.254817 11 6 0 0.748945 -1.202997 -0.232365 12 1 0 1.227179 -2.105784 0.131275 13 1 0 0.776861 -1.224664 -1.315624 14 6 0 1.445159 1.184968 -0.324848 15 1 0 1.897357 2.059384 0.104540 16 1 0 0.978210 1.315223 -1.281196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076096 0.000000 3 C 1.316454 2.073855 0.000000 4 H 2.093922 2.421006 1.073993 0.000000 5 H 2.090905 3.040667 1.072198 1.821777 0.000000 6 C 1.507068 2.207498 2.489105 3.474980 2.737524 7 H 2.144350 2.426613 3.329356 4.218824 3.709494 8 H 2.141944 3.041915 2.689719 3.749314 2.548088 9 C 2.973728 3.718624 3.128844 3.946516 2.932626 10 H 3.718624 4.593054 3.713326 4.580762 3.215723 11 C 2.524428 3.077157 3.290438 4.202667 3.408133 12 H 3.451040 3.998612 4.243578 5.212197 4.229581 13 H 2.757164 2.937124 3.665361 4.404902 4.034201 14 C 3.128844 3.713326 2.962423 3.461995 2.910150 15 H 3.946516 4.580762 3.461995 3.800441 3.194848 16 H 2.932626 3.215723 2.910150 3.194848 3.223872 6 7 8 9 10 6 C 0.000000 7 H 1.084419 0.000000 8 H 1.083836 1.752905 0.000000 9 C 2.524428 3.451040 2.757164 0.000000 10 H 3.077157 3.998612 2.937124 1.076096 0.000000 11 C 1.568343 2.174947 2.173678 1.507068 2.207498 12 H 2.174947 2.468391 2.489039 2.144350 2.426613 13 H 2.173678 2.489039 3.055744 2.141944 3.041915 14 C 3.290438 4.243578 3.665361 1.316454 2.073855 15 H 4.202667 5.212197 4.404902 2.093922 2.421006 16 H 3.408133 4.229581 4.034201 2.090905 3.040667 11 12 13 14 15 11 C 0.000000 12 H 1.084419 0.000000 13 H 1.083836 1.752905 0.000000 14 C 2.489105 3.329356 2.689719 0.000000 15 H 3.474980 4.218824 3.749314 1.073993 0.000000 16 H 2.737524 3.709494 2.548088 1.072198 1.821777 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730899 3.3381709 2.2151627 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 226.7147926548 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000095 0.000000 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.682955987 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= 4.96D-02 4.05D-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= 1.81D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-08 3.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.03D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-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 -0.002313838 -0.000487396 0.000230945 2 1 -0.000144391 -0.000219403 0.000024310 3 6 -0.007951898 -0.000710119 0.000306935 4 1 -0.000971837 -0.000309339 0.000063705 5 1 -0.000724711 0.000114499 0.000018365 6 6 0.000553872 0.001302050 0.001094735 7 1 0.000063028 0.000042283 0.000298621 8 1 0.000172887 0.000267505 0.000078461 9 6 0.002313831 -0.000487429 -0.000230945 10 1 0.000144387 -0.000219405 -0.000024310 11 6 -0.000553853 0.001302057 -0.001094736 12 1 -0.000063028 0.000042284 -0.000298621 13 1 -0.000172883 0.000267507 -0.000078461 14 6 0.007951887 -0.000710232 -0.000306935 15 1 0.000971832 -0.000309352 -0.000063705 16 1 0.000724712 0.000114489 -0.000018365 ------------------------------------------------------------------- Cartesian Forces: Max 0.007951898 RMS 0.001762236 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 = 0.006523967 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.65533 # 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 -1.466538 0.018094 -0.287849 2 1 0 -1.928994 -0.079962 -1.254612 3 6 0 -1.472769 1.182587 0.325979 4 1 0 -1.938537 2.049590 -0.103798 5 1 0 -1.008175 1.319896 1.282735 6 6 0 -0.746907 -1.198275 0.236491 7 1 0 -1.224959 -2.104815 -0.118304 8 1 0 -0.769200 -1.213003 1.320055 9 6 0 1.466538 0.018073 0.287849 10 1 0 1.928993 -0.079989 1.254612 11 6 0 0.746890 -1.198285 -0.236491 12 1 0 1.224929 -2.104832 0.118304 13 1 0 0.769183 -1.213014 -1.320055 14 6 0 1.472786 1.182567 -0.325979 15 1 0 1.938566 2.049563 0.103798 16 1 0 1.008193 1.319882 -1.282735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.316385 2.073751 0.000000 4 H 2.093714 2.420632 1.073938 0.000000 5 H 2.090818 3.040664 1.072419 1.822224 0.000000 6 C 1.507433 2.207111 2.490660 3.476263 2.739356 7 H 2.143326 2.426291 3.326532 4.215269 3.706555 8 H 2.141783 3.042665 2.687387 3.746895 2.544421 9 C 2.989041 3.730742 3.161815 3.984343 2.967953 10 H 3.730742 4.602202 3.745456 4.619326 3.253832 11 C 2.526159 3.073690 3.303304 4.216376 3.424841 12 H 3.451923 3.991520 4.257680 5.226479 4.251049 13 H 2.753093 2.927156 3.670788 4.410852 4.043408 14 C 3.161815 3.745456 3.016843 3.526786 2.960065 15 H 3.984343 4.619326 3.526786 3.882657 3.256622 16 H 2.967953 3.253832 2.960065 3.256622 3.263032 6 7 8 9 10 6 C 0.000000 7 H 1.084541 0.000000 8 H 1.083893 1.752690 0.000000 9 C 2.526159 3.451923 2.753093 0.000000 10 H 3.073690 3.991520 2.927156 1.076155 0.000000 11 C 1.566889 2.173466 2.172919 1.507433 2.207111 12 H 2.173466 2.461288 2.493214 2.143326 2.426291 13 H 2.172919 2.493214 3.055617 2.141783 3.042665 14 C 3.303304 4.257680 3.670788 1.316385 2.073751 15 H 4.216376 5.226479 4.410852 2.093714 2.420632 16 H 3.424841 4.251049 4.043408 2.090818 3.040664 11 12 13 14 15 11 C 0.000000 12 H 1.084541 0.000000 13 H 1.083893 1.752690 0.000000 14 C 2.490660 3.326532 2.687387 0.000000 15 H 3.476263 4.215269 3.746895 1.073938 0.000000 16 H 2.739356 3.706555 2.544421 1.072419 1.822224 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936912 3.2745049 2.1924822 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 226.2204407160 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000074 0.000000 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.684127502 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= 4.94D-02 3.94D-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= 1.77D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 8.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-10 3.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 1.97D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.002003486 -0.000449311 0.000253361 2 1 -0.000095192 -0.000195252 0.000016798 3 6 -0.006944082 -0.000690273 0.000173479 4 1 -0.000822835 -0.000276801 0.000026868 5 1 -0.000666951 0.000094881 0.000017587 6 6 0.000508846 0.001211855 0.001128547 7 1 0.000059608 0.000045330 0.000300542 8 1 0.000172743 0.000259640 0.000072764 9 6 0.002003480 -0.000449339 -0.000253361 10 1 0.000095189 -0.000195254 -0.000016798 11 6 -0.000508828 0.001211861 -0.001128548 12 1 -0.000059607 0.000045331 -0.000300542 13 1 -0.000172739 0.000259643 -0.000072764 14 6 0.006944072 -0.000690371 -0.000173479 15 1 0.000822831 -0.000276813 -0.000026868 16 1 0.000666953 0.000094872 -0.000017587 ------------------------------------------------------------------- Cartesian Forces: Max 0.006944082 RMS 0.001547343 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 = 0.006985478 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.96963 # 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 -1.474282 0.015805 -0.286987 2 1 0 -1.933086 -0.089352 -1.254812 3 6 0 -1.500202 1.179998 0.326776 4 1 0 -1.978312 2.039532 -0.104321 5 1 0 -1.039437 1.324382 1.284578 6 6 0 -0.744736 -1.193295 0.241245 7 1 0 -1.222707 -2.103808 -0.103707 8 1 0 -0.760528 -1.200256 1.325056 9 6 0 1.474282 0.015784 0.286987 10 1 0 1.933084 -0.089379 1.254812 11 6 0 0.744720 -1.193305 -0.241245 12 1 0 1.222678 -2.103825 0.103707 13 1 0 0.760511 -1.200267 -1.325056 14 6 0 1.500219 1.179977 -0.326776 15 1 0 1.978341 2.039505 0.104321 16 1 0 1.039456 1.324368 -1.284578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.316329 2.073658 0.000000 4 H 2.093535 2.420294 1.073887 0.000000 5 H 2.090761 3.040683 1.072631 1.822626 0.000000 6 C 1.507709 2.206592 2.492100 3.477398 2.741184 7 H 2.142344 2.426461 3.323507 4.211675 3.703162 8 H 2.141712 3.043800 2.685013 3.744642 2.540321 9 C 3.003910 3.741437 3.194454 4.021080 3.004397 10 H 3.741437 4.609282 3.776245 4.656021 3.291731 11 C 2.527450 3.068660 3.315854 4.229053 3.442398 12 H 3.452399 3.982777 4.271689 5.239945 4.273666 13 H 2.747856 2.914537 3.674919 4.414481 4.052636 14 C 3.194454 3.776245 3.070775 3.590056 3.011174 15 H 4.021080 4.656021 3.590056 3.962150 3.318342 16 H 3.004397 3.291731 3.011174 3.318342 3.304900 6 7 8 9 10 6 C 0.000000 7 H 1.084657 0.000000 8 H 1.083948 1.752535 0.000000 9 C 2.527450 3.452399 2.747856 0.000000 10 H 3.068660 3.982777 2.914537 1.076218 0.000000 11 C 1.565655 2.172257 2.172352 1.507709 2.206592 12 H 2.172257 2.454165 2.498245 2.142344 2.426461 13 H 2.172352 2.498245 3.055593 2.141712 3.043800 14 C 3.315854 4.271689 3.674919 1.316329 2.073658 15 H 4.229053 5.239945 4.414481 2.093535 2.420294 16 H 3.442398 4.273666 4.052636 2.090761 3.040683 11 12 13 14 15 11 C 0.000000 12 H 1.084657 0.000000 13 H 1.083948 1.752535 0.000000 14 C 2.492100 3.323507 2.685013 0.000000 15 H 3.477398 4.211675 3.744642 1.073887 0.000000 16 H 2.741184 3.703162 2.540321 1.072631 1.822626 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7156026 3.2131044 2.1705621 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 225.7486293924 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000049 0.000000 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.685157697 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= 4.93D-02 3.83D-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 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-05 8.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-10 3.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 1.91D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.54D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.001707658 -0.000402338 0.000267802 2 1 -0.000053036 -0.000171218 0.000012574 3 6 -0.006057227 -0.000668314 0.000078147 4 1 -0.000696840 -0.000247880 -0.000000089 5 1 -0.000612031 0.000076731 0.000014810 6 6 0.000472373 0.001115041 0.001130715 7 1 0.000057226 0.000049567 0.000296490 8 1 0.000169034 0.000248471 0.000063221 9 6 0.001707652 -0.000402362 -0.000267802 10 1 0.000053033 -0.000171219 -0.000012574 11 6 -0.000472357 0.001115047 -0.001130716 12 1 -0.000057226 0.000049567 -0.000296490 13 1 -0.000169030 0.000248473 -0.000063221 14 6 0.006057217 -0.000668399 -0.000078147 15 1 0.000696836 -0.000247889 0.000000089 16 1 0.000612032 0.000076723 -0.000014810 ------------------------------------------------------------------- Cartesian Forces: Max 0.006057227 RMS 0.001356855 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 = 0.007808164 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.28393 # 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 -1.481731 0.013424 -0.285973 2 1 0 -1.935619 -0.098777 -1.255397 3 6 0 -1.527435 1.177212 0.327296 4 1 0 -2.016757 2.029248 -0.105984 5 1 0 -1.071902 1.328640 1.286736 6 6 0 -0.742432 -1.188079 0.246567 7 1 0 -1.220445 -2.102703 -0.087631 8 1 0 -0.750943 -1.186507 1.330532 9 6 0 1.481731 0.013404 0.285973 10 1 0 1.935617 -0.098804 1.255397 11 6 0 0.742415 -1.188089 -0.246567 12 1 0 1.220415 -2.102720 0.087630 13 1 0 0.750926 -1.186518 -1.330532 14 6 0 1.527452 1.177191 -0.327296 15 1 0 2.016785 2.029220 0.105984 16 1 0 1.071921 1.328625 -1.286736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.316279 2.073567 0.000000 4 H 2.093369 2.419964 1.073840 0.000000 5 H 2.090733 3.040718 1.072831 1.822984 0.000000 6 C 1.507903 2.205939 2.493461 3.478418 2.743060 7 H 2.141402 2.427111 3.320279 4.208024 3.699333 8 H 2.141723 3.045266 2.682647 3.742586 2.535922 9 C 3.018149 3.750558 3.226645 4.056683 3.041778 10 H 3.750558 4.614169 3.805565 4.690760 3.329227 11 C 2.528243 3.062059 3.328091 4.240761 3.460736 12 H 3.452425 3.972412 4.285566 5.252612 4.297302 13 H 2.741482 2.899370 3.677845 4.415964 4.061873 14 C 3.226645 3.805565 3.124232 3.651903 3.063442 15 H 4.056683 4.690760 3.651903 4.039108 3.380086 16 H 3.041778 3.329227 3.063442 3.380086 3.349437 6 7 8 9 10 6 C 0.000000 7 H 1.084768 0.000000 8 H 1.084000 1.752436 0.000000 9 C 2.528243 3.452425 2.741482 0.000000 10 H 3.062059 3.972412 2.899370 1.076284 0.000000 11 C 1.564593 2.171312 2.171949 1.507903 2.205939 12 H 2.171312 2.447144 2.504097 2.141402 2.427111 13 H 2.171949 2.504097 3.055630 2.141723 3.045266 14 C 3.328091 4.285566 3.677845 1.316279 2.073567 15 H 4.240761 5.252612 4.415964 2.093369 2.419964 16 H 3.460736 4.297302 4.061873 2.090733 3.040718 11 12 13 14 15 11 C 0.000000 12 H 1.084768 0.000000 13 H 1.084000 1.752436 0.000000 14 C 2.493461 3.320279 2.682647 0.000000 15 H 3.478418 4.208024 3.742586 1.073840 0.000000 16 H 2.743060 3.699333 2.535922 1.072831 1.822984 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7387620 3.1540154 2.1494339 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 225.3001843416 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000024 0.000000 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.686063003 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= 4.91D-02 3.76D-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= 1.70D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-08 2.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-10 3.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-12 1.85D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-15 9.61D-09. 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 -0.001439906 -0.000348167 0.000274462 2 1 -0.000019027 -0.000147442 0.000011450 3 6 -0.005276656 -0.000645625 0.000015470 4 1 -0.000590354 -0.000222441 -0.000017963 5 1 -0.000559356 0.000059668 0.000010320 6 6 0.000438012 0.001015756 0.001100024 7 1 0.000055828 0.000054443 0.000285886 8 1 0.000161314 0.000233859 0.000050563 9 6 0.001439901 -0.000348187 -0.000274462 10 1 0.000019024 -0.000147442 -0.000011450 11 6 -0.000437997 0.001015762 -0.001100024 12 1 -0.000055827 0.000054444 -0.000285886 13 1 -0.000161310 0.000233861 -0.000050563 14 6 0.005276647 -0.000645699 -0.000015470 15 1 0.000590351 -0.000222449 0.000017963 16 1 0.000559357 0.000059660 -0.000010320 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276656 RMS 0.001187994 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 = 0.000000292 at pt 69 Maximum DWI gradient std dev = 0.009076567 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.59824 # 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 -1.488841 0.011000 -0.284819 2 1 0 -1.936646 -0.108110 -1.256322 3 6 0 -1.554478 1.174217 0.327616 4 1 0 -2.054019 2.018741 -0.108594 5 1 0 -1.105465 1.332590 1.289214 6 6 0 -0.739996 -1.182655 0.252355 7 1 0 -1.218147 -2.101453 -0.070331 8 1 0 -0.740602 -1.171908 1.336349 9 6 0 1.488841 0.010979 0.284819 10 1 0 1.936644 -0.108137 1.256322 11 6 0 0.739980 -1.182665 -0.252355 12 1 0 1.218118 -2.101470 0.070331 13 1 0 0.740586 -1.171918 -1.336349 14 6 0 1.554494 1.174195 -0.327616 15 1 0 2.054047 2.018713 0.108595 16 1 0 1.105484 1.332574 -1.289214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076353 0.000000 3 C 1.316229 2.073469 0.000000 4 H 2.093205 2.419618 1.073798 0.000000 5 H 2.090731 3.040761 1.073017 1.823301 0.000000 6 C 1.508024 2.205158 2.494772 3.479350 2.745013 7 H 2.140500 2.428216 3.316850 4.204301 3.695093 8 H 2.141802 3.046986 2.680342 3.740744 2.531374 9 C 3.031679 3.758092 3.258334 4.091178 3.079917 10 H 3.758092 4.616899 3.833387 4.723558 3.366185 11 C 2.528543 3.054004 3.340029 4.251599 3.479742 12 H 3.451998 3.960559 4.299256 5.264507 4.321745 13 H 2.734109 2.881954 3.679734 4.415598 4.071123 14 C 3.258334 3.833387 3.177268 3.712492 3.116827 15 H 4.091178 4.723558 3.712492 4.113803 3.441968 16 H 3.079917 3.366185 3.116827 3.441968 3.396554 6 7 8 9 10 6 C 0.000000 7 H 1.084872 0.000000 8 H 1.084047 1.752384 0.000000 9 C 2.528543 3.451998 2.734109 0.000000 10 H 3.054004 3.960559 2.881954 1.076353 0.000000 11 C 1.563669 2.170614 2.171686 1.508024 2.205158 12 H 2.170614 2.440322 2.510672 2.140500 2.428216 13 H 2.171686 2.510672 3.055688 2.141802 3.046986 14 C 3.340029 4.299256 3.679734 1.316229 2.073469 15 H 4.251599 5.264507 4.415598 2.093205 2.419618 16 H 3.479742 4.321745 4.071123 2.090731 3.040761 11 12 13 14 15 11 C 0.000000 12 H 1.084872 0.000000 13 H 1.084047 1.752384 0.000000 14 C 2.494772 3.316850 2.680342 0.000000 15 H 3.479350 4.204301 3.740744 1.073798 0.000000 16 H 2.745013 3.695093 2.531374 1.073017 1.823301 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7631563 3.0971468 2.1290704 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 224.8744937908 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.686857283 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= 4.89D-02 3.64D-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= 1.66D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 7.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-08 3.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-10 2.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 1.79D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-15 9.33D-09. 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 -0.001207173 -0.000288405 0.000273431 2 1 0.000006532 -0.000124074 0.000012802 3 6 -0.004588454 -0.000622817 -0.000019484 4 1 -0.000500202 -0.000200103 -0.000027791 5 1 -0.000508395 0.000043479 0.000004715 6 6 0.000401552 0.000916853 0.001037588 7 1 0.000055052 0.000059201 0.000268642 8 1 0.000149572 0.000215909 0.000035999 9 6 0.001207169 -0.000288422 -0.000273431 10 1 -0.000006534 -0.000124074 -0.000012802 11 6 -0.000401539 0.000916858 -0.001037588 12 1 -0.000055051 0.000059202 -0.000268642 13 1 -0.000149569 0.000215911 -0.000035999 14 6 0.004588445 -0.000622881 0.000019484 15 1 0.000500200 -0.000200110 0.000027791 16 1 0.000508395 0.000043472 -0.000004715 ------------------------------------------------------------------- Cartesian Forces: Max 0.004588454 RMS 0.001037863 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 = 0.010814886 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.91256 # 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 -1.495616 0.008585 -0.283547 2 1 0 -1.936309 -0.117205 -1.257535 3 6 0 -1.581363 1.170990 0.327830 4 1 0 -2.090284 2.008009 -0.111898 5 1 0 -1.140013 1.336125 1.292025 6 6 0 -0.737453 -1.177046 0.258469 7 1 0 -1.215780 -2.100011 -0.052165 8 1 0 -0.729733 -1.156659 1.342338 9 6 0 1.495616 0.008564 0.283547 10 1 0 1.936307 -0.117232 1.257535 11 6 0 0.737437 -1.177056 -0.258469 12 1 0 1.215751 -2.100028 0.052165 13 1 0 0.729717 -1.156669 -1.342338 14 6 0 1.581380 1.170968 -0.327830 15 1 0 2.090312 2.007980 0.111898 16 1 0 1.140032 1.336109 -1.292025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.316176 2.073359 0.000000 4 H 2.093034 2.419241 1.073761 0.000000 5 H 2.090752 3.040808 1.073188 1.823580 0.000000 6 C 1.508082 2.204266 2.496051 3.480215 2.747057 7 H 2.139631 2.429732 3.313230 4.200494 3.690477 8 H 2.141931 3.048873 2.678143 3.739121 2.526823 9 C 3.044514 3.764155 3.289529 4.124662 3.118652 10 H 3.764155 4.617655 3.859776 4.754517 3.402526 11 C 2.528418 3.044722 3.351701 4.261705 3.499276 12 H 3.451154 3.947453 4.312702 5.275675 4.346725 13 H 2.725979 2.862756 3.680836 4.413794 4.080414 14 C 3.289529 3.859776 3.229990 3.772053 3.171307 15 H 4.124662 4.754517 3.772053 4.186582 3.504153 16 H 3.118652 3.402526 3.171307 3.504153 3.446146 6 7 8 9 10 6 C 0.000000 7 H 1.084967 0.000000 8 H 1.084088 1.752368 0.000000 9 C 2.528418 3.451154 2.725979 0.000000 10 H 3.044722 3.947453 2.862756 1.076423 0.000000 11 C 1.562858 2.170130 2.171540 1.508082 2.204266 12 H 2.170130 2.433769 2.517816 2.139631 2.429732 13 H 2.171540 2.517816 3.055728 2.141931 3.048873 14 C 3.351701 4.312702 3.680836 1.316176 2.073359 15 H 4.261705 5.275675 4.413794 2.093034 2.419241 16 H 3.499276 4.346725 4.080414 2.090752 3.040808 11 12 13 14 15 11 C 0.000000 12 H 1.084967 0.000000 13 H 1.084088 1.752368 0.000000 14 C 2.496051 3.313230 2.678143 0.000000 15 H 3.480215 4.200494 3.739121 1.073761 0.000000 16 H 2.747057 3.690477 2.526823 1.073188 1.823580 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7888184 3.0422864 2.1093888 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 224.4695437028 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.687551996 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= 4.87D-02 3.55D-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 9.67D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 7.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D-08 3.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-10 2.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-12 1.73D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-15 9.40D-09. 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 -0.001010667 -0.000224648 0.000264950 2 1 0.000024058 -0.000101258 0.000015719 3 6 -0.003979549 -0.000600056 -0.000031425 4 1 -0.000423636 -0.000180299 -0.000030855 5 1 -0.000458741 0.000028084 -0.000001226 6 6 0.000360850 0.000820136 0.000946997 7 1 0.000054305 0.000063026 0.000245258 8 1 0.000134228 0.000195052 0.000021041 9 6 0.001010664 -0.000224662 -0.000264950 10 1 -0.000024059 -0.000101258 -0.000015719 11 6 -0.000360839 0.000820141 -0.000946997 12 1 -0.000054304 0.000063027 -0.000245258 13 1 -0.000134226 0.000195054 -0.000021041 14 6 0.003979540 -0.000600112 0.000031425 15 1 0.000423633 -0.000180305 0.000030855 16 1 0.000458741 0.000028078 0.000001226 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979549 RMS 0.000903660 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 = 0.012977228 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.22689 # 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 -1.502095 0.006242 -0.282188 2 1 0 -1.934806 -0.125893 -1.258989 3 6 0 -1.608150 1.167504 0.328056 4 1 0 -2.125769 1.997047 -0.115586 5 1 0 -1.175442 1.339112 1.295206 6 6 0 -0.734845 -1.171274 0.264738 7 1 0 -1.213311 -2.098327 -0.033570 8 1 0 -0.718619 -1.141000 1.348316 9 6 0 1.502095 0.006221 0.282188 10 1 0 1.934804 -0.125920 1.258989 11 6 0 0.734829 -1.171284 -0.264738 12 1 0 1.213282 -2.098344 0.033570 13 1 0 0.718603 -1.141010 -1.348316 14 6 0 1.608166 1.167481 -0.328056 15 1 0 2.125797 1.997018 0.115586 16 1 0 1.175461 1.339096 -1.295206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.316121 2.073232 0.000000 4 H 2.092853 2.418825 1.073727 0.000000 5 H 2.090794 3.040853 1.073343 1.823824 0.000000 6 C 1.508092 2.203286 2.497308 3.481030 2.749187 7 H 2.138788 2.431605 3.309429 4.196593 3.685522 8 H 2.142089 3.050835 2.676077 3.737703 2.522393 9 C 3.056744 3.768948 3.320287 4.157284 3.157849 10 H 3.768948 4.616719 3.884856 4.783795 3.438206 11 C 2.527983 3.034523 3.363165 4.271251 3.519183 12 H 3.449965 3.933412 4.325848 5.286184 4.371937 13 H 2.717410 2.842362 3.681472 4.411063 4.089820 14 C 3.320287 3.884856 3.282556 3.830874 3.226905 15 H 4.157284 4.783795 3.830874 4.257845 3.566864 16 H 3.157849 3.438206 3.226905 3.566864 3.498140 6 7 8 9 10 6 C 0.000000 7 H 1.085056 0.000000 8 H 1.084123 1.752371 0.000000 9 C 2.527983 3.449965 2.717410 0.000000 10 H 3.034523 3.933412 2.842362 1.076494 0.000000 11 C 1.562141 2.169815 2.171490 1.508092 2.203286 12 H 2.169815 2.427522 2.525333 2.138788 2.431605 13 H 2.171490 2.525333 3.055721 2.142089 3.050835 14 C 3.363165 4.325848 3.681472 1.316121 2.073232 15 H 4.271251 5.286184 4.411063 2.092853 2.418825 16 H 3.519183 4.371937 4.089820 2.090794 3.040853 11 12 13 14 15 11 C 0.000000 12 H 1.085056 0.000000 13 H 1.084123 1.752371 0.000000 14 C 2.497308 3.309429 2.676077 0.000000 15 H 3.481030 4.196593 3.737703 1.073727 0.000000 16 H 2.749187 3.685522 2.522393 1.073343 1.823824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8158218 2.9891360 2.0902644 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 224.0822008611 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000028 0.000000 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.688156591 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= 4.85D-02 3.47D-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= 1.58D-03 9.31D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-05 7.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-08 3.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-10 2.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-12 1.67D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D-15 9.42D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 -0.000847299 -0.000158386 0.000249638 2 1 0.000034721 -0.000079112 0.000019180 3 6 -0.003438055 -0.000577401 -0.000025027 4 1 -0.000358155 -0.000162362 -0.000028684 5 1 -0.000410383 0.000013431 -0.000006691 6 6 0.000315422 0.000726708 0.000834273 7 1 0.000052940 0.000065153 0.000216826 8 1 0.000116118 0.000172000 0.000007234 9 6 0.000847297 -0.000158397 -0.000249638 10 1 -0.000034722 -0.000079112 -0.000019180 11 6 -0.000315412 0.000726713 -0.000834273 12 1 -0.000052939 0.000065154 -0.000216826 13 1 -0.000116115 0.000172002 -0.000007234 14 6 0.003438047 -0.000577449 0.000025028 15 1 0.000358153 -0.000162367 0.000028684 16 1 0.000410383 0.000013426 0.000006691 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438055 RMS 0.000782951 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 = 0.015488601 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.54122 # 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 -1.508331 0.004043 -0.280788 2 1 0 -1.932331 -0.133972 -1.260668 3 6 0 -1.634911 1.163721 0.328432 4 1 0 -2.160687 1.985859 -0.119310 5 1 0 -1.211684 1.341377 1.298835 6 6 0 -0.732230 -1.165356 0.270974 7 1 0 -1.210719 -2.096361 -0.015033 8 1 0 -0.707581 -1.125196 1.354100 9 6 0 1.508331 0.004022 0.280788 10 1 0 1.932329 -0.133999 1.260668 11 6 0 0.732214 -1.165367 -0.270974 12 1 0 1.210690 -2.096378 0.015033 13 1 0 0.707565 -1.125206 -1.354100 14 6 0 1.634927 1.163698 -0.328432 15 1 0 2.160715 1.985829 0.119310 16 1 0 1.211703 1.341360 -1.298835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.316064 2.073090 0.000000 4 H 2.092662 2.418372 1.073697 0.000000 5 H 2.090854 3.040895 1.073482 1.824034 0.000000 6 C 1.508068 2.202254 2.498546 3.481805 2.751379 7 H 2.137965 2.433783 3.305456 4.192592 3.680257 8 H 2.142252 3.052794 2.674150 3.736458 2.518166 9 C 3.068489 3.772703 3.350693 4.189207 3.197409 10 H 3.772703 4.614405 3.908752 4.811540 3.473184 11 C 2.527382 3.023751 3.374495 4.280432 3.539322 12 H 3.448529 3.918805 4.338652 5.296120 4.397067 13 H 2.708764 2.821405 3.682024 4.407982 4.099466 14 C 3.350693 3.908752 3.335163 3.889263 3.283712 15 H 4.189207 4.811540 3.889263 4.327985 3.630382 16 H 3.197409 3.473184 3.283712 3.630382 3.552562 6 7 8 9 10 6 C 0.000000 7 H 1.085136 0.000000 8 H 1.084151 1.752380 0.000000 9 C 2.527382 3.448529 2.708764 0.000000 10 H 3.023751 3.918805 2.821405 1.076563 0.000000 11 C 1.561507 2.169619 2.171518 1.508068 2.202254 12 H 2.169619 2.421596 2.532994 2.137965 2.433783 13 H 2.171518 2.532994 3.055649 2.142252 3.052794 14 C 3.374495 4.338652 3.682024 1.316064 2.073090 15 H 4.280432 5.296120 4.407982 2.092662 2.418372 16 H 3.539322 4.397067 4.099466 2.090854 3.040895 11 12 13 14 15 11 C 0.000000 12 H 1.085136 0.000000 13 H 1.084151 1.752380 0.000000 14 C 2.498546 3.305456 2.674150 0.000000 15 H 3.481805 4.192592 3.736458 1.073697 0.000000 16 H 2.751379 3.680257 2.518166 1.073482 1.824034 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8442644 2.9373638 2.0715545 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 223.7087375320 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000031 0.000000 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.688679062 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= 4.83D-02 3.38D-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= 1.53D-03 9.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 7.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-08 3.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-10 2.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.60D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-15 9.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.000711100 -0.000090950 0.000228555 2 1 0.000040237 -0.000057710 0.000022365 3 6 -0.002953718 -0.000555044 -0.000004980 4 1 -0.000301646 -0.000145615 -0.000022939 5 1 -0.000363687 -0.000000544 -0.000011116 6 6 0.000266280 0.000637180 0.000707201 7 1 0.000050387 0.000065022 0.000184934 8 1 0.000096385 0.000147689 -0.000004102 9 6 0.000711099 -0.000090960 -0.000228555 10 1 -0.000040237 -0.000057710 -0.000022365 11 6 -0.000266271 0.000637184 -0.000707201 12 1 -0.000050386 0.000065022 -0.000184934 13 1 -0.000096382 0.000147690 0.000004102 14 6 0.002953710 -0.000555086 0.000004980 15 1 0.000301644 -0.000145619 0.000022939 16 1 0.000363687 -0.000000550 0.000011116 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953718 RMS 0.000673870 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 = 0.018288499 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.85555 # 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 -1.514367 0.002076 -0.279404 2 1 0 -1.929010 -0.141187 -1.262604 3 6 0 -1.661725 1.159595 0.329123 4 1 0 -2.195217 1.974461 -0.122701 5 1 0 -1.248728 1.342691 1.303054 6 6 0 -0.729679 -1.159318 0.276980 7 1 0 -1.208008 -2.094079 0.002925 8 1 0 -0.696964 -1.109530 1.359516 9 6 0 1.514367 0.002055 0.279404 10 1 0 1.929008 -0.141214 1.262604 11 6 0 0.729663 -1.159328 -0.276980 12 1 0 1.207978 -2.094095 -0.002925 13 1 0 0.696949 -1.109540 -1.359516 14 6 0 1.661741 1.159572 -0.329123 15 1 0 2.195244 1.974431 0.122701 16 1 0 1.248747 1.342674 -1.303054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.316005 2.072937 0.000000 4 H 2.092467 2.417894 1.073669 0.000000 5 H 2.090930 3.040934 1.073608 1.824212 0.000000 6 C 1.508023 2.201205 2.499757 3.482544 2.753595 7 H 2.137154 2.436225 3.301311 4.188482 3.674694 8 H 2.142399 3.054691 2.672340 3.735335 2.514164 9 C 3.079853 3.775599 3.380818 4.220555 3.237261 10 H 3.775599 4.610962 3.931520 4.837807 3.507366 11 C 2.526764 3.012741 3.385779 4.289447 3.559584 12 H 3.446961 3.904015 4.351086 5.305585 4.421820 13 H 2.700416 2.800493 3.682909 4.405156 4.109547 14 C 3.380818 3.931520 3.388025 3.947503 3.341911 15 H 4.220555 4.837807 3.947503 4.397314 3.695034 16 H 3.237261 3.507366 3.341911 3.695034 3.609597 6 7 8 9 10 6 C 0.000000 7 H 1.085211 0.000000 8 H 1.084174 1.752381 0.000000 9 C 2.526764 3.446961 2.700416 0.000000 10 H 3.012741 3.904015 2.800493 1.076631 0.000000 11 C 1.560946 2.169487 2.171605 1.508023 2.201205 12 H 2.169487 2.415993 2.540555 2.137154 2.436225 13 H 2.171605 2.540555 3.055508 2.142399 3.054691 14 C 3.385779 4.351086 3.682909 1.316005 2.072937 15 H 4.289447 5.305585 4.405156 2.092467 2.417894 16 H 3.559584 4.421820 4.109547 2.090930 3.040934 11 12 13 14 15 11 C 0.000000 12 H 1.085211 0.000000 13 H 1.084174 1.752381 0.000000 14 C 2.499757 3.301311 2.672340 0.000000 15 H 3.482544 4.188482 3.735335 1.073669 0.000000 16 H 2.753595 3.674694 2.514164 1.073608 1.824212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8742464 2.8866661 2.0531285 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 223.3455152000 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000026 0.000000 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.689126560 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= 4.81D-02 3.31D-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= 1.48D-03 8.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-08 3.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.53D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-15 9.18D-09. 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 -0.000595033 -0.000023422 0.000203259 2 1 0.000042590 -0.000037053 0.000024925 3 6 -0.002518340 -0.000533497 0.000023991 4 1 -0.000252442 -0.000129440 -0.000015293 5 1 -0.000319355 -0.000013946 -0.000014392 6 6 0.000215491 0.000551888 0.000574427 7 1 0.000046275 0.000062358 0.000151459 8 1 0.000076327 0.000123135 -0.000012062 9 6 0.000595032 -0.000023430 -0.000203259 10 1 -0.000042590 -0.000037053 -0.000024925 11 6 -0.000215483 0.000551891 -0.000574427 12 1 -0.000046274 0.000062359 -0.000151459 13 1 -0.000076326 0.000123136 0.000012062 14 6 0.002518333 -0.000533532 -0.000023991 15 1 0.000252440 -0.000129443 0.000015293 16 1 0.000319355 -0.000013950 0.000014392 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518340 RMS 0.000575223 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 = 0.021395083 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.16987 # 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 -1.520204 0.000445 -0.278108 2 1 0 -1.924835 -0.147209 -1.264894 3 6 0 -1.688657 1.155071 0.330317 4 1 0 -2.229456 1.962901 -0.125373 5 1 0 -1.286641 1.342754 1.308088 6 6 0 -0.727270 -1.153191 0.282560 7 1 0 -1.205214 -2.091456 0.019767 8 1 0 -0.687122 -1.094304 1.364406 9 6 0 1.520204 0.000424 0.278108 10 1 0 1.924832 -0.147236 1.264894 11 6 0 0.727254 -1.153201 -0.282560 12 1 0 1.205185 -2.091473 -0.019767 13 1 0 0.687107 -1.094314 -1.364406 14 6 0 1.688673 1.155047 -0.330317 15 1 0 2.229483 1.962870 0.125373 16 1 0 1.286660 1.342736 -1.308088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.315948 2.072779 0.000000 4 H 2.092272 2.417410 1.073642 0.000000 5 H 2.091020 3.040973 1.073721 1.824361 0.000000 6 C 1.507968 2.200176 2.500923 3.483246 2.755784 7 H 2.136352 2.438915 3.296983 4.184251 3.668815 8 H 2.142511 3.056492 2.670599 3.734266 2.510348 9 C 3.090866 3.777690 3.410678 4.251360 3.277359 10 H 3.777690 4.606492 3.953068 4.862472 3.540551 11 C 2.526259 3.001762 3.397111 4.298481 3.579906 12 H 3.445375 3.889413 4.363133 5.314684 4.445932 13 H 2.692724 2.780135 3.684572 4.403193 4.120341 14 C 3.410678 3.953068 3.441337 4.005792 3.401779 15 H 4.251360 4.862472 4.005792 4.465984 3.761182 16 H 3.277359 3.540551 3.401779 3.761182 3.669639 6 7 8 9 10 6 C 0.000000 7 H 1.085280 0.000000 8 H 1.084191 1.752366 0.000000 9 C 2.526259 3.445375 2.692724 0.000000 10 H 3.001762 3.889413 2.780135 1.076696 0.000000 11 C 1.560449 2.169368 2.171733 1.507968 2.200176 12 H 2.169368 2.410724 2.547765 2.136352 2.438915 13 H 2.171733 2.547765 3.055311 2.142511 3.056492 14 C 3.397111 4.363133 3.684572 1.315948 2.072779 15 H 4.298481 5.314684 4.403193 2.092272 2.417410 16 H 3.579906 4.445932 4.120341 2.091020 3.040973 11 12 13 14 15 11 C 0.000000 12 H 1.085280 0.000000 13 H 1.084191 1.752366 0.000000 14 C 2.500923 3.296983 2.670599 0.000000 15 H 3.483246 4.184251 3.734266 1.073642 0.000000 16 H 2.755784 3.668815 2.510348 1.073721 1.824361 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9058403 2.8368284 2.0348985 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 222.9897016839 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000013 0.000000 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.689505935 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= 4.79D-02 3.31D-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= 1.43D-03 8.61D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 6.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-08 3.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-12 1.46D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-15 8.89D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -0.000492768 0.000043534 0.000175858 2 1 0.000043685 -0.000017079 0.000027158 3 6 -0.002126041 -0.000513659 0.000057252 4 1 -0.000209381 -0.000113385 -0.000007279 5 1 -0.000278313 -0.000026964 -0.000017116 6 6 0.000165753 0.000471120 0.000444288 7 1 0.000040489 0.000057157 0.000118280 8 1 0.000057219 0.000099297 -0.000016229 9 6 0.000492769 0.000043527 -0.000175858 10 1 -0.000043685 -0.000017078 -0.000027158 11 6 -0.000165747 0.000471122 -0.000444288 12 1 -0.000040488 0.000057157 -0.000118280 13 1 -0.000057218 0.000099297 0.000016229 14 6 0.002126034 -0.000513689 -0.000057252 15 1 0.000209380 -0.000113388 0.000007279 16 1 0.000278313 -0.000026968 0.000017116 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126041 RMS 0.000486488 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 = 0.025010626 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.48418 # 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 -1.525778 -0.000716 -0.276983 2 1 0 -1.919610 -0.151607 -1.267711 3 6 0 -1.715741 1.150085 0.332234 4 1 0 -2.263386 1.951267 -0.126941 5 1 0 -1.325569 1.341183 1.314248 6 6 0 -0.725085 -1.147028 0.287516 7 1 0 -1.202421 -2.088481 0.034936 8 1 0 -0.678410 -1.079851 1.368632 9 6 0 1.525778 -0.000738 0.276983 10 1 0 1.919608 -0.151634 1.267711 11 6 0 0.725069 -1.147038 -0.287516 12 1 0 1.202392 -2.088498 -0.034936 13 1 0 0.678395 -1.079861 -1.368632 14 6 0 1.715757 1.150061 -0.332234 15 1 0 2.263413 1.951235 0.126941 16 1 0 1.325587 1.341164 -1.314248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.315894 2.072629 0.000000 4 H 2.092085 2.416944 1.073615 0.000000 5 H 2.091123 3.041023 1.073827 1.824480 0.000000 6 C 1.507912 2.199200 2.502025 3.483902 2.757889 7 H 2.135560 2.441870 3.292446 4.179883 3.662568 8 H 2.142572 3.058188 2.668856 3.733170 2.506627 9 C 3.101431 3.778828 3.440187 4.281500 3.317657 10 H 3.778828 4.600865 3.973078 4.885149 3.572372 11 C 2.525960 2.990985 3.408580 4.307684 3.600278 12 H 3.443883 3.875329 4.374784 5.323512 4.469182 13 H 2.686006 2.760701 3.687478 4.402682 4.132211 14 C 3.440187 3.973078 3.495238 4.064191 3.463681 15 H 4.281500 4.885149 4.064191 4.533913 3.829184 16 H 3.317657 3.572372 3.463681 3.829184 3.733312 6 7 8 9 10 6 C 0.000000 7 H 1.085348 0.000000 8 H 1.084206 1.752332 0.000000 9 C 2.525960 3.443883 2.686006 0.000000 10 H 2.990985 3.875329 2.760701 1.076760 0.000000 11 C 1.560002 2.169218 2.171887 1.507912 2.199200 12 H 2.169218 2.405827 2.554366 2.135560 2.441870 13 H 2.171887 2.554366 3.055083 2.142572 3.058188 14 C 3.408580 4.374784 3.687478 1.315894 2.072629 15 H 4.307684 5.323512 4.402682 2.092085 2.416944 16 H 3.600278 4.469182 4.132211 2.091123 3.041023 11 12 13 14 15 11 C 0.000000 12 H 1.085348 0.000000 13 H 1.084206 1.752332 0.000000 14 C 2.502025 3.292446 2.668856 0.000000 15 H 3.483902 4.179883 3.733170 1.073615 0.000000 16 H 2.757889 3.662568 2.506627 1.073827 1.824480 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): 4.9390527 2.7877796 2.0168463 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 222.6399153379 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000007 0.000000 Rot= 1.000000 0.000000 0.000098 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.689824162 A.U. after 9 cycles NFock= 9 Conv=0.93D-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= 4.76D-02 3.31D-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= 1.37D-03 8.34D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-10 2.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-12 1.39D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-15 8.47D-09. 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 -0.000400281 0.000109660 0.000148766 2 1 0.000045064 0.000002393 0.000030223 3 6 -0.001773258 -0.000496924 0.000090454 4 1 -0.000171868 -0.000097132 -0.000000155 5 1 -0.000241553 -0.000039897 -0.000020716 6 6 0.000119747 0.000395281 0.000323821 7 1 0.000033196 0.000049667 0.000087045 8 1 0.000040117 0.000076968 -0.000016701 9 6 0.000400283 0.000109655 -0.000148766 10 1 -0.000045064 0.000002394 -0.000030223 11 6 -0.000119742 0.000395283 -0.000323821 12 1 -0.000033195 0.000049668 -0.000087045 13 1 -0.000040116 0.000076968 0.000016701 14 6 0.001773251 -0.000496949 -0.000090454 15 1 0.000171866 -0.000097134 0.000000155 16 1 0.000241552 -0.000039900 0.000020715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773258 RMS 0.000407770 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 = 0.029732886 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 8.79844 # 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 -1.530943 -0.001247 -0.276120 2 1 0 -1.912936 -0.153835 -1.271283 3 6 0 -1.742950 1.144571 0.335110 4 1 0 -2.296835 1.939700 -0.127027 5 1 0 -1.365716 1.337503 1.321920 6 6 0 -0.723208 -1.140912 0.291652 7 1 0 -1.199754 -2.085153 0.047850 8 1 0 -0.671185 -1.066558 1.372069 9 6 0 1.530943 -0.001269 0.276120 10 1 0 1.912934 -0.153861 1.271283 11 6 0 0.723193 -1.140922 -0.291652 12 1 0 1.199725 -2.085170 -0.047850 13 1 0 0.671170 -1.066567 -1.372069 14 6 0 1.742966 1.144547 -0.335110 15 1 0 2.296862 1.939668 0.127027 16 1 0 1.365735 1.337484 -1.321920 --------------------------------------------------------------------- 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 2.091912 2.416524 1.073587 0.000000 5 H 2.091241 3.041093 1.073928 1.824574 0.000000 6 C 1.507858 2.198304 2.503037 3.484503 2.759857 7 H 2.134785 2.445145 3.287659 4.175357 3.655869 8 H 2.142568 3.059791 2.667031 3.731971 2.502878 9 C 3.111288 3.778629 3.469121 4.310658 3.358071 10 H 3.778629 4.593684 3.990969 4.905143 3.602260 11 C 2.525911 2.980469 3.420258 4.317163 3.620738 12 H 3.442585 3.862060 4.386026 5.332146 4.491376 13 H 2.680543 2.742415 3.692095 4.404183 4.145605 14 C 3.469121 3.990969 3.549761 4.122567 3.528014 15 H 4.310658 4.905143 4.122567 4.600717 3.899340 16 H 3.358071 3.602260 3.528014 3.899340 3.801410 6 7 8 9 10 6 C 0.000000 7 H 1.085416 0.000000 8 H 1.084222 1.752278 0.000000 9 C 2.525911 3.442585 2.680543 0.000000 10 H 2.980469 3.862060 2.742415 1.076825 0.000000 11 C 1.559589 2.169000 2.172046 1.507858 2.198304 12 H 2.169000 2.401387 2.560087 2.134785 2.445145 13 H 2.172046 2.560087 3.054867 2.142568 3.059791 14 C 3.420258 4.386026 3.692095 1.315846 2.072499 15 H 4.317163 5.332146 4.404183 2.091912 2.416524 16 H 3.620738 4.491376 4.145605 2.091241 3.041093 11 12 13 14 15 11 C 0.000000 12 H 1.085416 0.000000 13 H 1.084222 1.752278 0.000000 14 C 2.503037 3.287659 2.667031 0.000000 15 H 3.484503 4.175357 3.731971 1.073587 0.000000 16 H 2.759857 3.655869 2.502878 1.073928 1.824574 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): 4.9737794 2.7396351 1.9990424 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 222.2966903078 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000035 0.000000 Rot= 1.000000 0.000000 0.000119 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.690088615 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= 4.73D-02 3.31D-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= 1.31D-03 8.05D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-10 2.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-12 1.33D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-15 7.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.000316725 0.000174967 0.000124373 2 1 0.000047747 0.000021617 0.000036241 3 6 -0.001458496 -0.000485006 0.000119885 4 1 -0.000139769 -0.000080575 0.000005274 5 1 -0.000210019 -0.000053168 -0.000027600 6 6 0.000079696 0.000325046 0.000218036 7 1 0.000024850 0.000040378 0.000059013 8 1 0.000025728 0.000056754 -0.000014085 9 6 0.000316728 0.000174963 -0.000124373 10 1 -0.000047747 0.000021618 -0.000036241 11 6 -0.000079692 0.000325047 -0.000218036 12 1 -0.000024849 0.000040379 -0.000059013 13 1 -0.000025727 0.000056755 0.000014085 14 6 0.001458489 -0.000485027 -0.000119885 15 1 0.000139767 -0.000080577 -0.000005274 16 1 0.000210018 -0.000053171 0.000027600 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458496 RMS 0.000339754 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 = 0.036953824 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 9.11265 # 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 -1.535472 -0.000958 -0.275607 2 1 0 -1.904253 -0.153243 -1.275861 3 6 0 -1.770168 1.138471 0.339180 4 1 0 -2.329459 1.928404 -0.125281 5 1 0 -1.407274 1.331183 1.331507 6 6 0 -0.721725 -1.134959 0.294775 7 1 0 -1.197386 -2.081488 0.057897 8 1 0 -0.665795 -1.054876 1.374607 9 6 0 1.535472 -0.000980 0.275607 10 1 0 1.904251 -0.153270 1.275861 11 6 0 0.721709 -1.134970 -0.294775 12 1 0 1.197357 -2.081505 -0.057897 13 1 0 0.665780 -1.054885 -1.374607 14 6 0 1.770184 1.138447 -0.339180 15 1 0 2.329486 1.928372 0.125281 16 1 0 1.407292 1.331164 -1.331507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076892 0.000000 3 C 1.315806 2.072405 0.000000 4 H 2.091759 2.416173 1.073557 0.000000 5 H 2.091376 3.041197 1.074031 1.824645 0.000000 6 C 1.507806 2.197507 2.503935 3.485033 2.761639 7 H 2.134041 2.448816 3.282581 4.170657 3.648625 8 H 2.142496 3.061323 2.665055 3.730604 2.498985 9 C 3.120022 3.776500 3.497091 4.338310 3.398431 10 H 3.776500 4.584320 4.005911 4.921470 3.629448 11 C 2.526107 2.970184 3.432184 4.326964 3.641328 12 H 3.441574 3.849886 4.396831 5.340632 4.512315 13 H 2.676579 2.725396 3.698881 4.408208 4.161001 14 C 3.497091 4.005911 3.604756 4.180534 3.595077 15 H 4.338310 4.921470 4.180534 4.665679 3.971774 16 H 3.398431 3.629448 3.595077 3.971774 3.874716 6 7 8 9 10 6 C 0.000000 7 H 1.085487 0.000000 8 H 1.084240 1.752212 0.000000 9 C 2.526107 3.441574 2.676579 0.000000 10 H 2.970184 3.849886 2.725396 1.076892 0.000000 11 C 1.559190 2.168687 2.172192 1.507806 2.197507 12 H 2.168687 2.397542 2.564638 2.134041 2.448816 13 H 2.172192 2.564638 3.054712 2.142496 3.061323 14 C 3.432184 4.396831 3.698881 1.315806 2.072405 15 H 4.326964 5.340632 4.408208 2.091759 2.416173 16 H 3.641328 4.512315 4.161001 2.091376 3.041197 11 12 13 14 15 11 C 0.000000 12 H 1.085487 0.000000 13 H 1.084240 1.752212 0.000000 14 C 2.503935 3.282581 2.665055 0.000000 15 H 3.485033 4.170657 3.730604 1.073557 0.000000 16 H 2.761639 3.648625 2.498985 1.074031 1.824645 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): 5.0097579 2.6927251 1.9816544 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 221.9626851908 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000068 0.000000 Rot= 1.000000 0.000000 0.000144 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.690307196 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= 4.70D-02 3.31D-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 7.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-05 5.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.89D-10 2.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-12 1.27D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-15 7.45D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.000244201 0.000239055 0.000104515 2 1 0.000052299 0.000040824 0.000048184 3 6 -0.001181873 -0.000479332 0.000142884 4 1 -0.000113126 -0.000063903 0.000008815 5 1 -0.000184543 -0.000067237 -0.000040979 6 6 0.000046991 0.000261323 0.000129836 7 1 0.000016252 0.000030160 0.000035068 8 1 0.000014330 0.000039120 -0.000009580 9 6 0.000244205 0.000239052 -0.000104515 10 1 -0.000052299 0.000040825 -0.000048184 11 6 -0.000046988 0.000261324 -0.000129836 12 1 -0.000016252 0.000030160 -0.000035068 13 1 -0.000014329 0.000039121 0.000009580 14 6 0.001181866 -0.000479349 -0.000142884 15 1 0.000113125 -0.000063904 -0.000008815 16 1 0.000184542 -0.000067239 0.000040979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181873 RMS 0.000283595 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 = 0.049318174 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 9.42678 # 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 -1.539094 0.000341 -0.275511 2 1 0 -1.892973 -0.149176 -1.281628 3 6 0 -1.797161 1.131756 0.344623 4 1 0 -2.360756 1.917640 -0.121432 5 1 0 -1.450294 1.321717 1.343310 6 6 0 -0.720710 -1.129323 0.296713 7 1 0 -1.195508 -2.077526 0.064488 8 1 0 -0.662549 -1.045299 1.376153 9 6 0 1.539094 0.000320 0.275511 10 1 0 1.892971 -0.149203 1.281628 11 6 0 0.720694 -1.129333 -0.296713 12 1 0 1.195479 -2.077543 -0.064488 13 1 0 0.662535 -1.045308 -1.376153 14 6 0 1.797177 1.131731 -0.344623 15 1 0 2.360783 1.917607 0.121432 16 1 0 1.450313 1.321697 -1.343310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076967 0.000000 3 C 1.315776 2.072356 0.000000 4 H 2.091627 2.415906 1.073527 0.000000 5 H 2.091530 3.041346 1.074140 1.824701 0.000000 6 C 1.507758 2.196827 2.504700 3.485482 2.763197 7 H 2.133350 2.452961 3.277187 4.165780 3.640763 8 H 2.142355 3.062806 2.662887 3.729032 2.494872 9 C 3.127117 3.771752 3.523566 4.363772 3.438419 10 H 3.771752 4.572051 4.016952 4.933012 3.653058 11 C 2.526510 2.960071 3.444333 4.337062 3.662037 12 H 3.440933 3.839084 4.407138 5.348976 4.531774 13 H 2.674316 2.709725 3.708205 4.415164 4.178796 14 C 3.523566 4.016952 3.659825 4.237437 3.664871 15 H 4.363772 4.933012 4.237437 4.727781 4.046280 16 H 3.438419 3.653058 3.664871 4.046280 3.953662 6 7 8 9 10 6 C 0.000000 7 H 1.085565 0.000000 8 H 1.084267 1.752143 0.000000 9 C 2.526510 3.440933 2.674316 0.000000 10 H 2.960071 3.839084 2.709725 1.076967 0.000000 11 C 1.558781 2.168264 2.172304 1.507758 2.196827 12 H 2.168264 2.394463 2.567731 2.133350 2.452961 13 H 2.172304 2.567731 3.054675 2.142355 3.062806 14 C 3.444333 4.407138 3.708205 1.315776 2.072356 15 H 4.337062 5.348976 4.415164 2.091627 2.415906 16 H 3.662037 4.531775 4.178796 2.091530 3.041346 11 12 13 14 15 11 C 0.000000 12 H 1.085565 0.000000 13 H 1.084267 1.752143 0.000000 14 C 2.504700 3.277187 2.662887 0.000000 15 H 3.485482 4.165780 3.729032 1.073527 0.000000 16 H 2.763197 3.640763 2.494872 1.074140 1.824701 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): 5.0465447 2.6475854 1.9649331 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 221.6424736045 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000107 0.000000 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.690488243 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= 4.66D-02 3.31D-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= 1.17D-03 7.37D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-06 5.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.65D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-10 2.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-12 1.21D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-15 7.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -0.000186180 0.000300230 0.000089951 2 1 0.000058843 0.000059889 0.000069147 3 6 -0.000944505 -0.000479983 0.000158244 4 1 -0.000091791 -0.000047804 0.000011041 5 1 -0.000165603 -0.000082225 -0.000064060 6 6 0.000022062 0.000204993 0.000060330 7 1 0.000008568 0.000020463 0.000015838 8 1 0.000005752 0.000024446 -0.000005119 9 6 0.000186185 0.000300228 -0.000089951 10 1 -0.000058842 0.000059890 -0.000069147 11 6 -0.000022059 0.000204993 -0.000060330 12 1 -0.000008568 0.000020463 -0.000015838 13 1 -0.000005751 0.000024446 0.000005119 14 6 0.000944498 -0.000479996 -0.000158244 15 1 0.000091790 -0.000047805 -0.000011041 16 1 0.000165602 -0.000082227 0.000064060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944505 RMS 0.000240564 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 = 0.070603231 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 9.74082 # 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 -1.541567 0.002787 -0.275844 2 1 0 -1.878694 -0.141160 -1.288592 3 6 0 -1.823595 1.124450 0.351483 4 1 0 -2.390169 1.907669 -0.115379 5 1 0 -1.494578 1.308790 1.357361 6 6 0 -0.720208 -1.124158 0.297360 7 1 0 -1.194282 -2.073330 0.067212 8 1 0 -0.661627 -1.038247 1.376667 9 6 0 1.541567 0.002766 0.275844 10 1 0 1.878692 -0.141187 1.288592 11 6 0 0.720192 -1.124168 -0.297360 12 1 0 1.194253 -2.073347 -0.067212 13 1 0 0.661612 -1.038256 -1.376667 14 6 0 1.823611 1.124425 -0.351483 15 1 0 2.390196 1.907636 0.115379 16 1 0 1.494596 1.308770 -1.357361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077048 0.000000 3 C 1.315753 2.072354 0.000000 4 H 2.091519 2.415727 1.073499 0.000000 5 H 2.091701 3.041540 1.074255 1.824748 0.000000 6 C 1.507713 2.196273 2.505320 3.485843 2.764505 7 H 2.132735 2.457621 3.271489 4.160750 3.632272 8 H 2.142158 3.064249 2.660532 3.727262 2.490535 9 C 3.132104 3.763822 3.547987 4.386373 3.477579 10 H 3.763822 4.556295 4.023299 4.938838 3.672344 11 C 2.527063 2.950094 3.456607 4.347356 3.682743 12 H 3.440722 3.829897 4.416856 5.357135 4.549513 13 H 2.673870 2.695495 3.720222 4.425234 4.199130 14 C 3.547987 4.023299 3.714333 4.292454 3.736912 15 H 4.386373 4.938838 4.292454 4.785932 4.122208 16 H 3.477579 3.672344 3.736912 4.122208 4.037929 6 7 8 9 10 6 C 0.000000 7 H 1.085653 0.000000 8 H 1.084304 1.752082 0.000000 9 C 2.527063 3.440722 2.673870 0.000000 10 H 2.950094 3.829897 2.695495 1.077048 0.000000 11 C 1.558347 2.167725 2.172366 1.507713 2.196273 12 H 2.167725 2.392315 2.569145 2.132735 2.457621 13 H 2.172366 2.569145 3.054801 2.142158 3.064249 14 C 3.456607 4.416856 3.720222 1.315753 2.072354 15 H 4.347356 5.357135 4.425234 2.091519 2.415727 16 H 3.682743 4.549513 4.199130 2.091701 3.041540 11 12 13 14 15 11 C 0.000000 12 H 1.085653 0.000000 13 H 1.084304 1.752082 0.000000 14 C 2.505320 3.271489 2.660532 0.000000 15 H 3.485843 4.160750 3.727262 1.073499 0.000000 16 H 2.764505 3.632272 2.490535 1.074255 1.824748 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): 5.0835826 2.6048493 1.9491548 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 221.3415375220 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000148 0.000000 Rot= 1.000000 0.000000 0.000207 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.690640103 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= 4.62D-02 3.31D-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= 1.10D-03 6.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-06 5.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-10 2.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-12 1.24D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-15 7.53D-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 -0.000144958 0.000354558 0.000080230 2 1 0.000066899 0.000077899 0.000100324 3 6 -0.000747602 -0.000484472 0.000166315 4 1 -0.000075033 -0.000033510 0.000013067 5 1 -0.000152851 -0.000097370 -0.000097869 6 6 0.000004297 0.000156633 0.000009215 7 1 0.000003173 0.000013269 0.000001716 8 1 -0.000000545 0.000013002 -0.000003077 9 6 0.000144963 0.000354556 -0.000080230 10 1 -0.000066898 0.000077900 -0.000100324 11 6 -0.000004295 0.000156633 -0.000009215 12 1 -0.000003173 0.000013269 -0.000001716 13 1 0.000000545 0.000013002 0.000003077 14 6 0.000747595 -0.000484483 -0.000166315 15 1 0.000075033 -0.000033511 -0.000013067 16 1 0.000152850 -0.000097372 0.000097869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747602 RMS 0.000211089 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 = 0.103578514 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 = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.05482 # 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 -1.542778 0.006404 -0.276546 2 1 0 -1.861384 -0.129113 -1.296516 3 6 0 -1.849142 1.116631 0.359614 4 1 0 -2.417291 1.898665 -0.107265 5 1 0 -1.539690 1.292427 1.373326 6 6 0 -0.720209 -1.119567 0.296740 7 1 0 -1.193781 -2.068969 0.066035 8 1 0 -0.662971 -1.033898 1.376188 9 6 0 1.542778 0.006382 0.276546 10 1 0 1.861383 -0.129139 1.296516 11 6 0 0.720194 -1.119577 -0.296740 12 1 0 1.193752 -2.068985 -0.066035 13 1 0 0.662957 -1.033907 -1.376188 14 6 0 1.849158 1.116605 -0.359614 15 1 0 2.417317 1.898631 0.107265 16 1 0 1.539708 1.292406 -1.373326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.315737 2.072388 0.000000 4 H 2.091431 2.415623 1.073474 0.000000 5 H 2.091876 3.041762 1.074373 1.824789 0.000000 6 C 1.507676 2.195847 2.505798 3.486120 2.765556 7 H 2.132213 2.462779 3.265537 4.155614 3.623209 8 H 2.141920 3.065645 2.658045 3.725345 2.486048 9 C 3.134736 3.752493 3.569969 4.405700 3.515458 10 H 3.752493 4.536828 4.024640 4.938586 3.687010 11 C 2.527703 2.940258 3.468849 4.357694 3.703236 12 H 3.440952 3.822440 4.425894 5.365033 4.565365 13 H 2.675206 2.682778 3.734764 4.438251 4.221766 14 C 3.569969 4.024640 3.767587 4.344869 3.810287 15 H 4.405700 4.938586 4.344869 4.839365 4.198607 16 H 3.515458 3.687010 3.810287 4.198607 4.126353 6 7 8 9 10 6 C 0.000000 7 H 1.085752 0.000000 8 H 1.084354 1.752036 0.000000 9 C 2.527703 3.440952 2.675206 0.000000 10 H 2.940258 3.822440 2.682778 1.077132 0.000000 11 C 1.557877 2.167083 2.172366 1.507676 2.195847 12 H 2.167083 2.391183 2.568820 2.132213 2.462779 13 H 2.172366 2.568820 3.055104 2.141920 3.065645 14 C 3.468849 4.425894 3.734764 1.315737 2.072388 15 H 4.357694 5.365033 4.438251 2.091431 2.415623 16 H 3.703236 4.565365 4.221766 2.091876 3.041762 11 12 13 14 15 11 C 0.000000 12 H 1.085752 0.000000 13 H 1.084354 1.752036 0.000000 14 C 2.505798 3.265537 2.658045 0.000000 15 H 3.486120 4.155614 3.725345 1.073474 0.000000 16 H 2.765556 3.623209 2.486048 1.074373 1.824789 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): 5.1204018 2.5650180 1.9345188 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 221.0643853415 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000188 0.000000 Rot= 1.000000 0.000000 0.000237 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.690770381 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= 4.58D-02 3.31D-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= 1.02D-03 6.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-06 4.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-12 1.18D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-15 7.54D-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 -0.000119680 0.000397070 0.000074182 2 1 0.000075107 0.000093142 0.000138999 3 6 -0.000590999 -0.000488423 0.000168443 4 1 -0.000061735 -0.000022352 0.000015884 5 1 -0.000144663 -0.000110865 -0.000139263 6 6 -0.000007707 0.000116493 -0.000025255 7 1 0.000000959 0.000010145 -0.000007380 8 1 -0.000005222 0.000004796 -0.000005076 9 6 0.000119686 0.000397069 -0.000074182 10 1 -0.000075106 0.000093143 -0.000138999 11 6 0.000007709 0.000116492 0.000025255 12 1 -0.000000959 0.000010145 0.000007380 13 1 0.000005222 0.000004796 0.000005076 14 6 0.000590992 -0.000488431 -0.000168442 15 1 0.000061735 -0.000022353 -0.000015884 16 1 0.000144661 -0.000110867 0.000139263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590999 RMS 0.000193543 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 = 0.000000234 at pt 15 Maximum DWI gradient std dev = 0.146727031 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.36885 # 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 -1.542784 0.011085 -0.277485 2 1 0 -1.841396 -0.113391 -1.304966 3 6 0 -1.873623 1.108401 0.368711 4 1 0 -2.442040 1.890637 -0.097454 5 1 0 -1.585146 1.272994 1.390575 6 6 0 -0.720644 -1.115560 0.295016 7 1 0 -1.193958 -2.064494 0.061367 8 1 0 -0.666276 -1.032092 1.374846 9 6 0 1.542784 0.011063 0.277485 10 1 0 1.841395 -0.113417 1.304966 11 6 0 0.720628 -1.115570 -0.295016 12 1 0 1.193930 -2.064511 -0.061367 13 1 0 0.666262 -1.032102 -1.374846 14 6 0 1.873638 1.108375 -0.368711 15 1 0 2.442067 1.890603 0.097454 16 1 0 1.585164 1.272972 -1.390575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077209 0.000000 3 C 1.315723 2.072440 0.000000 4 H 2.091360 2.415571 1.073453 0.000000 5 H 2.092040 3.041984 1.074484 1.824824 0.000000 6 C 1.507648 2.195534 2.506151 3.486324 2.766370 7 H 2.131790 2.468369 3.259397 4.150421 3.613675 8 H 2.141654 3.066971 2.655504 3.723352 2.481530 9 C 3.135080 3.737956 3.589472 4.421787 3.551815 10 H 3.737956 4.513833 4.021289 4.932629 3.697383 11 C 2.528378 2.930585 3.480908 4.367927 3.723312 12 H 3.441571 3.816623 4.434210 5.372595 4.579338 13 H 2.678120 2.671566 3.751367 4.453726 4.246158 14 C 3.589472 4.021289 3.819130 4.394382 3.883990 15 H 4.421787 4.932629 4.394382 4.887995 4.274581 16 H 3.551815 3.697383 3.883990 4.274581 4.217305 6 7 8 9 10 6 C 0.000000 7 H 1.085861 0.000000 8 H 1.084414 1.752007 0.000000 9 C 2.528378 3.441571 2.678120 0.000000 10 H 2.930585 3.816623 2.671566 1.077209 0.000000 11 C 1.557371 2.166359 2.172306 1.507648 2.195534 12 H 2.166359 2.391040 2.566898 2.131790 2.468369 13 H 2.172306 2.566898 3.055563 2.141654 3.066971 14 C 3.480908 4.434210 3.751367 1.315723 2.072440 15 H 4.367927 5.372595 4.453726 2.091360 2.415571 16 H 3.723312 4.579338 4.246158 2.092040 3.041984 11 12 13 14 15 11 C 0.000000 12 H 1.085861 0.000000 13 H 1.084414 1.752007 0.000000 14 C 2.506151 3.259397 2.655504 0.000000 15 H 3.486324 4.150421 3.723352 1.073453 0.000000 16 H 2.766370 3.613675 2.481530 1.074484 1.824824 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): 5.1568522 2.5282327 1.9210560 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 220.8126953023 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000223 0.000000 Rot= 1.000000 0.000000 0.000262 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.690885206 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= 4.54D-02 3.33D-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= 9.44D-04 6.12D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.69D-06 4.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-08 3.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-12 1.23D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-15 7.58D-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 -0.000106694 0.000424931 0.000070846 2 1 0.000081590 0.000103989 0.000179228 3 6 -0.000471588 -0.000488369 0.000165990 4 1 -0.000050988 -0.000014914 0.000019619 5 1 -0.000138564 -0.000120754 -0.000181851 6 6 -0.000015550 0.000084614 -0.000046199 7 1 0.000001635 0.000011054 -0.000012228 8 1 -0.000008737 -0.000000546 -0.000010706 9 6 0.000106700 0.000424930 -0.000070846 10 1 -0.000081588 0.000103990 -0.000179227 11 6 0.000015551 0.000084613 0.000046199 12 1 -0.000001635 0.000011054 0.000012228 13 1 0.000008737 -0.000000547 0.000010706 14 6 0.000471581 -0.000488375 -0.000165990 15 1 0.000050988 -0.000014915 -0.000019619 16 1 0.000138563 -0.000120756 0.000181852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488375 RMS 0.000184286 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 = 0.000000313 at pt 17 Maximum DWI gradient std dev = 0.193894299 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 10.68297 # 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 -1.541775 0.016648 -0.278500 2 1 0 -1.819289 -0.094621 -1.313452 3 6 0 -1.897058 1.099848 0.378421 4 1 0 -2.464673 1.883439 -0.086405 5 1 0 -1.630596 1.251034 1.408405 6 6 0 -0.721406 -1.112055 0.292438 7 1 0 -1.194681 -2.059924 0.053907 8 1 0 -0.671089 -1.032409 1.372818 9 6 0 1.541775 0.016627 0.278500 10 1 0 1.819288 -0.094647 1.313452 11 6 0 0.721391 -1.112065 -0.292438 12 1 0 1.194652 -2.059940 -0.053907 13 1 0 0.671074 -1.032419 -1.372818 14 6 0 1.897073 1.099821 -0.378421 15 1 0 2.464699 1.883405 0.086405 16 1 0 1.630614 1.251012 -1.408405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077274 0.000000 3 C 1.315710 2.072495 0.000000 4 H 2.091303 2.415551 1.073436 0.000000 5 H 2.092187 3.042186 1.074582 1.824849 0.000000 6 C 1.507629 2.195314 2.506404 3.486472 2.766984 7 H 2.131459 2.474312 3.253121 4.145199 3.603766 8 H 2.141371 3.068201 2.652988 3.721350 2.477102 9 C 3.133453 3.720677 3.606788 4.435062 3.586696 10 H 3.720677 4.487746 4.014016 4.921863 3.704264 11 C 2.529052 2.921081 3.492690 4.377956 3.742853 12 H 3.442483 3.812187 4.441828 5.379773 4.591616 13 H 2.682308 2.661747 3.769443 4.471017 4.271656 14 C 3.606788 4.014016 3.868880 4.441189 3.957279 15 H 4.435062 4.921863 4.441189 4.932401 4.349600 16 H 3.586696 3.704264 3.957279 4.349600 4.309281 6 7 8 9 10 6 C 0.000000 7 H 1.085975 0.000000 8 H 1.084479 1.751987 0.000000 9 C 2.529052 3.442483 2.682308 0.000000 10 H 2.921081 3.812187 2.661747 1.077274 0.000000 11 C 1.556838 2.165576 2.172193 1.507629 2.195314 12 H 2.165576 2.391764 2.563660 2.131459 2.474312 13 H 2.172193 2.563660 3.056128 2.141371 3.068201 14 C 3.492690 4.441828 3.769443 1.315710 2.072495 15 H 4.377956 5.379773 4.471017 2.091303 2.415551 16 H 3.742853 4.591616 4.271656 2.092187 3.042186 11 12 13 14 15 11 C 0.000000 12 H 1.085975 0.000000 13 H 1.084479 1.751987 0.000000 14 C 2.506404 3.253121 2.652988 0.000000 15 H 3.486472 4.145199 3.721350 1.073436 0.000000 16 H 2.766984 3.603766 2.477102 1.074582 1.824849 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): 5.1931639 2.4942452 1.9086278 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 220.5849411347 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000250 0.000000 Rot= 1.000000 0.000000 0.000279 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.690988938 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= 4.49D-02 3.40D-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= 8.68D-04 5.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-06 3.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-08 3.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-10 2.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-12 1.30D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-15 7.67D-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 -0.000101731 0.000439345 0.000069804 2 1 0.000084974 0.000109926 0.000215485 3 6 -0.000383049 -0.000483791 0.000159895 4 1 -0.000042369 -0.000010707 0.000023616 5 1 -0.000132431 -0.000126142 -0.000219902 6 6 -0.000020485 0.000060604 -0.000057394 7 1 0.000003977 0.000014456 -0.000014087 8 1 -0.000011268 -0.000003686 -0.000017966 9 6 0.000101738 0.000439344 -0.000069804 10 1 -0.000084972 0.000109927 -0.000215485 11 6 0.000020486 0.000060603 0.000057394 12 1 -0.000003977 0.000014456 0.000014087 13 1 0.000011267 -0.000003686 0.000017966 14 6 0.000383042 -0.000483797 -0.000159895 15 1 0.000042369 -0.000010708 -0.000023616 16 1 0.000132429 -0.000126144 0.000219902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483797 RMS 0.000179453 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 = 0.238456736 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 10.99718 # 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 -1.539986 0.022900 -0.279447 2 1 0 -1.795634 -0.073466 -1.321552 3 6 0 -1.919611 1.091025 0.388431 4 1 0 -2.485624 1.876852 -0.074535 5 1 0 -1.675877 1.227082 1.426210 6 6 0 -0.722389 -1.108926 0.289260 7 1 0 -1.195789 -2.055247 0.044399 8 1 0 -0.676950 -1.034345 1.370283 9 6 0 1.539986 0.022879 0.279447 10 1 0 1.795633 -0.073492 1.321552 11 6 0 0.722374 -1.108936 -0.289260 12 1 0 1.195760 -2.055264 -0.044399 13 1 0 0.676936 -1.034354 -1.370283 14 6 0 1.919626 1.090999 -0.388431 15 1 0 2.485650 1.876817 0.074535 16 1 0 1.675894 1.227059 -1.426210 --------------------------------------------------------------------- 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 2.091258 2.415549 1.073421 0.000000 5 H 2.092316 3.042362 1.074664 1.824864 0.000000 6 C 1.507621 2.195164 2.506583 3.486576 2.767441 7 H 2.131207 2.480542 3.246738 4.139954 3.593546 8 H 2.141075 3.069318 2.650554 3.719390 2.472860 9 C 3.130269 3.701194 3.622378 4.446128 3.620352 10 H 3.701194 4.459057 4.003729 4.907347 3.708615 11 C 2.529707 2.911732 3.504166 4.387743 3.761838 12 H 3.443591 3.808816 4.448822 5.386560 4.602476 13 H 2.687462 2.653164 3.788452 4.489529 4.297696 14 C 3.622378 4.003729 3.917046 4.485791 4.029774 15 H 4.446128 4.907347 4.485791 4.973509 4.423515 16 H 3.620352 3.708615 4.029774 4.423515 4.401212 6 7 8 9 10 6 C 0.000000 7 H 1.086088 0.000000 8 H 1.084544 1.751971 0.000000 9 C 2.529707 3.443591 2.687462 0.000000 10 H 2.911732 3.808816 2.653164 1.077324 0.000000 11 C 1.556286 2.164759 2.172039 1.507621 2.195164 12 H 2.164759 2.393197 2.559423 2.131207 2.480542 13 H 2.172039 2.559423 3.056748 2.141075 3.069318 14 C 3.504166 4.448822 3.788452 1.315700 2.072548 15 H 4.387743 5.386560 4.489529 2.091258 2.415549 16 H 3.761838 4.602476 4.297696 2.092316 3.042362 11 12 13 14 15 11 C 0.000000 12 H 1.086088 0.000000 13 H 1.084544 1.751971 0.000000 14 C 2.506583 3.246738 2.650554 0.000000 15 H 3.486576 4.139954 3.719390 1.073421 0.000000 16 H 2.767441 3.593546 2.472860 1.074664 1.824864 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): 5.2298112 2.4625860 1.8970046 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 220.3775971076 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000271 0.000000 Rot= 1.000000 0.000000 0.000289 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691084379 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= 4.45D-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= 7.94D-04 5.20D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-06 3.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-10 2.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-12 1.37D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-15 7.85D-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 -0.000101582 0.000444020 0.000070834 2 1 0.000084946 0.000111569 0.000245228 3 6 -0.000317416 -0.000476167 0.000150829 4 1 -0.000035651 -0.000008692 0.000027146 5 1 -0.000125182 -0.000127384 -0.000250911 6 6 -0.000023359 0.000043373 -0.000062243 7 1 0.000006749 0.000018602 -0.000014160 8 1 -0.000012900 -0.000005316 -0.000024911 9 6 0.000101589 0.000444018 -0.000070834 10 1 -0.000084945 0.000111570 -0.000245228 11 6 0.000023360 0.000043372 0.000062243 12 1 -0.000006749 0.000018602 0.000014160 13 1 0.000012899 -0.000005316 0.000024911 14 6 0.000317409 -0.000476171 -0.000150829 15 1 0.000035651 -0.000008693 -0.000027146 16 1 0.000125180 -0.000127386 0.000250911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476171 RMS 0.000176443 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 = 0.277104485 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 11.31144 # 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 -1.537633 0.029680 -0.280210 2 1 0 -1.770905 -0.050481 -1.328952 3 6 0 -1.941488 1.081958 0.398514 4 1 0 -2.505345 1.870656 -0.062164 5 1 0 -1.720946 1.201564 1.443551 6 6 0 -0.723506 -1.106049 0.285693 7 1 0 -1.197146 -2.050442 0.033474 8 1 0 -0.683485 -1.037447 1.367387 9 6 0 1.537634 0.029658 0.280210 10 1 0 1.770904 -0.050505 1.328952 11 6 0 0.723491 -1.106059 -0.285693 12 1 0 1.197117 -2.050459 -0.033474 13 1 0 0.683470 -1.037456 -1.367387 14 6 0 1.941504 1.081931 -0.398514 15 1 0 2.505371 1.870621 0.062164 16 1 0 1.720963 1.201540 -1.443551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077358 0.000000 3 C 1.315696 2.072597 0.000000 4 H 2.091220 2.415558 1.073407 0.000000 5 H 2.092432 3.042513 1.074732 1.824869 0.000000 6 C 1.507623 2.195073 2.506708 3.486649 2.767778 7 H 2.131018 2.487016 3.240252 4.134676 3.583047 8 H 2.140772 3.070315 2.648238 3.717506 2.468865 9 C 3.125914 3.679980 3.636705 4.455577 3.653090 10 H 3.679980 4.428190 3.991246 4.890028 3.711311 11 C 2.530339 2.902524 3.515348 4.397292 3.780301 12 H 3.444810 3.806223 4.455277 5.392976 4.612195 13 H 2.693331 2.645667 3.807983 4.508799 4.323864 14 C 3.636705 3.991246 3.963948 4.528761 4.101348 15 H 4.455577 4.890028 4.528761 5.012258 4.496401 16 H 3.653090 3.711311 4.101348 4.496401 4.492449 6 7 8 9 10 6 C 0.000000 7 H 1.086199 0.000000 8 H 1.084606 1.751951 0.000000 9 C 2.530339 3.444810 2.693331 0.000000 10 H 2.902524 3.806223 2.645667 1.077358 0.000000 11 C 1.555726 2.163925 2.171857 1.507623 2.195073 12 H 2.163925 2.395199 2.554461 2.131018 2.487016 13 H 2.171857 2.554461 3.057378 2.140772 3.070315 14 C 3.515348 4.455277 3.807983 1.315696 2.072597 15 H 4.397292 5.392976 4.508799 2.091220 2.415558 16 H 3.780301 4.612195 4.323864 2.092432 3.042513 11 12 13 14 15 11 C 0.000000 12 H 1.086199 0.000000 13 H 1.084606 1.751951 0.000000 14 C 2.506708 3.240252 2.648238 0.000000 15 H 3.486649 4.134676 3.717506 1.073407 0.000000 16 H 2.767778 3.583047 2.468865 1.074732 1.824869 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): 5.2673287 2.4327580 1.8859508 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 220.1866852479 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000286 0.000000 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691173183 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= 4.40D-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= 7.25D-04 5.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-06 3.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-10 2.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-12 1.45D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-15 8.10D-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 -0.000104356 0.000442588 0.000073581 2 1 0.000081949 0.000109958 0.000268532 3 6 -0.000267048 -0.000467005 0.000139335 4 1 -0.000030521 -0.000007922 0.000029837 5 1 -0.000116566 -0.000125397 -0.000275103 6 6 -0.000024759 0.000031348 -0.000063184 7 1 0.000009245 0.000022413 -0.000013269 8 1 -0.000013756 -0.000005980 -0.000030563 9 6 0.000104362 0.000442587 -0.000073581 10 1 -0.000081947 0.000109959 -0.000268532 11 6 0.000024759 0.000031348 0.000063184 12 1 -0.000009244 0.000022414 0.000013269 13 1 0.000013756 -0.000005981 0.000030563 14 6 0.000267042 -0.000467009 -0.000139335 15 1 0.000030521 -0.000007922 -0.000029837 16 1 0.000116564 -0.000125398 0.000275104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467009 RMS 0.000173963 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 = 0.000000449 at pt 23 Maximum DWI gradient std dev = 0.309902696 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 11.62574 # 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 -1.534890 0.036868 -0.280713 2 1 0 -1.745458 -0.026075 -1.335440 3 6 0 -1.962877 1.072656 0.408514 4 1 0 -2.524212 1.864672 -0.049511 5 1 0 -1.765814 1.174783 1.460133 6 6 0 -0.724695 -1.103320 0.281890 7 1 0 -1.198648 -2.045486 0.021600 8 1 0 -0.690419 -1.041365 1.364241 9 6 0 1.534891 0.036847 0.280713 10 1 0 1.745457 -0.026100 1.335440 11 6 0 0.724680 -1.103330 -0.281890 12 1 0 1.198619 -2.045503 -0.021600 13 1 0 0.690404 -1.041375 -1.364241 14 6 0 1.962892 1.072629 -0.408514 15 1 0 2.524238 1.864637 0.049511 16 1 0 1.765831 1.174758 -1.460133 --------------------------------------------------------------------- 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 2.092539 3.042647 1.074787 1.824867 0.000000 6 C 1.507636 2.195032 2.506791 3.486699 2.768021 7 H 2.130880 2.493707 3.233661 4.129348 3.572280 8 H 2.140465 3.071188 2.646064 3.715716 2.465154 9 C 3.120697 3.657402 3.650152 4.463889 3.685184 10 H 3.657402 4.395462 3.977210 4.870645 3.713044 11 C 2.530951 2.893445 3.526264 4.406625 3.798290 12 H 3.446082 3.804189 4.461275 5.399048 4.621000 13 H 2.699736 2.639145 3.827752 4.528508 4.349880 14 C 3.650152 3.977210 4.009887 4.570593 4.171993 15 H 4.463889 4.870645 4.570593 5.049422 4.568403 16 H 3.685184 3.713044 4.171993 4.568403 4.582627 6 7 8 9 10 6 C 0.000000 7 H 1.086305 0.000000 8 H 1.084664 1.751925 0.000000 9 C 2.530951 3.446082 2.699736 0.000000 10 H 2.893445 3.804189 2.639145 1.077381 0.000000 11 C 1.555165 2.163089 2.171656 1.507636 2.195032 12 H 2.163089 2.397656 2.548982 2.130880 2.493707 13 H 2.171656 2.548982 3.057987 2.140465 3.071188 14 C 3.526264 4.461275 3.827752 1.315699 2.072645 15 H 4.406625 5.399048 4.528508 2.091191 2.415574 16 H 3.798290 4.621000 4.349880 2.092539 3.042647 11 12 13 14 15 11 C 0.000000 12 H 1.086305 0.000000 13 H 1.084664 1.751925 0.000000 14 C 2.506791 3.233661 2.646064 0.000000 15 H 3.486699 4.129348 3.715716 1.073393 0.000000 16 H 2.768021 3.572280 2.465154 1.074787 1.824867 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): 5.3061981 2.4043441 1.8752703 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 220.0087256472 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= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000298 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691256196 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= 4.42D-02 3.54D-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= 7.25D-04 5.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-06 4.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-10 2.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-12 1.52D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-15 8.35D-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 -0.000109091 0.000437378 0.000077553 2 1 0.000076633 0.000106000 0.000286599 3 6 -0.000225708 -0.000456953 0.000125792 4 1 -0.000026567 -0.000007772 0.000031634 5 1 -0.000106672 -0.000121043 -0.000293841 6 6 -0.000025097 0.000022933 -0.000061672 7 1 0.000011238 0.000025494 -0.000011857 8 1 -0.000013993 -0.000006034 -0.000034754 9 6 0.000109097 0.000437376 -0.000077553 10 1 -0.000076631 0.000106001 -0.000286599 11 6 0.000025097 0.000022933 0.000061672 12 1 -0.000011238 0.000025494 0.000011857 13 1 0.000013993 -0.000006035 0.000034754 14 6 0.000225702 -0.000456956 -0.000125792 15 1 0.000026566 -0.000007773 -0.000031634 16 1 0.000106670 -0.000121044 0.000293841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456956 RMS 0.000171451 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 = 0.338659562 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 11.94004 # 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 -1.531884 0.044381 -0.280900 2 1 0 -1.719552 -0.000543 -1.340871 3 6 0 -1.983920 1.063122 0.418330 4 1 0 -2.542511 1.858767 -0.036718 5 1 0 -1.810499 1.146951 1.475763 6 6 0 -0.725914 -1.100663 0.277960 7 1 0 -1.200224 -2.040359 0.009109 8 1 0 -0.697562 -1.045848 1.360920 9 6 0 1.531885 0.044360 0.280900 10 1 0 1.719552 -0.000567 1.340871 11 6 0 0.725898 -1.100673 -0.277960 12 1 0 1.200195 -2.040376 -0.009109 13 1 0 0.697547 -1.045858 -1.360920 14 6 0 1.983935 1.063094 -0.418330 15 1 0 2.542537 1.858732 0.036718 16 1 0 1.810515 1.146926 -1.475763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.315709 2.072694 0.000000 4 H 2.091169 2.415598 1.073380 0.000000 5 H 2.092642 3.042769 1.074834 1.824862 0.000000 6 C 1.507661 2.195039 2.506840 3.486729 2.768181 7 H 2.130786 2.500599 3.226954 4.123957 3.561244 8 H 2.140157 3.071938 2.644040 3.714031 2.461745 9 C 3.114852 3.633731 3.663011 4.471427 3.716845 10 H 3.633731 4.361098 3.962098 4.849748 3.714331 11 C 2.531549 2.884492 3.536940 4.415766 3.815844 12 H 3.447367 3.802556 4.466877 5.404806 4.629058 13 H 2.706553 2.633525 3.847570 4.548444 4.375555 14 C 3.663011 3.962098 4.055105 4.611664 4.241739 15 H 4.471427 4.849748 4.611664 5.085579 4.639656 16 H 3.716845 3.714331 4.241739 4.639656 4.671536 6 7 8 9 10 6 C 0.000000 7 H 1.086406 0.000000 8 H 1.084718 1.751889 0.000000 9 C 2.531549 3.447367 2.706553 0.000000 10 H 2.884492 3.802556 2.633525 1.077393 0.000000 11 C 1.554607 2.162259 2.171445 1.507661 2.195039 12 H 2.162259 2.400488 2.543137 2.130786 2.500599 13 H 2.171445 2.543137 3.058553 2.140157 3.071938 14 C 3.536940 4.466877 3.847570 1.315709 2.072694 15 H 4.415766 5.404806 4.548444 2.091169 2.415598 16 H 3.815844 4.629058 4.375555 2.092642 3.042769 11 12 13 14 15 11 C 0.000000 12 H 1.086406 0.000000 13 H 1.084718 1.751889 0.000000 14 C 2.506840 3.226954 2.644040 0.000000 15 H 3.486729 4.123957 3.714031 1.073380 0.000000 16 H 2.768181 3.561244 2.461745 1.074834 1.824862 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): 5.3468140 2.3770312 1.8648159 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 219.8410042106 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000308 0.000000 Rot= 1.000000 0.000000 0.000298 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691333678 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= 4.45D-02 3.57D-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= 7.67D-04 5.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-06 4.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-10 2.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-12 1.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-15 8.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -0.000115366 0.000429447 0.000082220 2 1 0.000069537 0.000100283 0.000300698 3 6 -0.000188707 -0.000445872 0.000110356 4 1 -0.000023370 -0.000007890 0.000032617 5 1 -0.000095611 -0.000114899 -0.000308532 6 6 -0.000024641 0.000016812 -0.000058442 7 1 0.000012745 0.000027801 -0.000010110 8 1 -0.000013744 -0.000005680 -0.000037672 9 6 0.000115373 0.000429446 -0.000082220 10 1 -0.000069536 0.000100284 -0.000300698 11 6 0.000024641 0.000016811 0.000058442 12 1 -0.000012745 0.000027802 0.000010110 13 1 0.000013744 -0.000005680 0.000037672 14 6 0.000188701 -0.000445875 -0.000110356 15 1 0.000023370 -0.000007890 -0.000032617 16 1 0.000095610 -0.000114900 0.000308532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445875 RMS 0.000168645 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 = 0.000000450 at pt 46 Maximum DWI gradient std dev = 0.365909579 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.25435 # 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 -1.528713 0.052159 -0.280737 2 1 0 -1.693384 0.025904 -1.345151 3 6 0 -2.004724 1.053354 0.427896 4 1 0 -2.560453 1.852843 -0.023878 5 1 0 -1.855009 1.118219 1.490312 6 6 0 -0.727133 -1.098021 0.273977 7 1 0 -1.201824 -2.035046 -0.003764 8 1 0 -0.704781 -1.050713 1.357481 9 6 0 1.528714 0.052137 0.280737 10 1 0 1.693384 0.025880 1.345151 11 6 0 0.727118 -1.098031 -0.273977 12 1 0 1.201796 -2.035063 0.003764 13 1 0 0.704767 -1.050723 -1.357481 14 6 0 2.004738 1.053326 -0.427896 15 1 0 2.560479 1.852808 0.023878 16 1 0 1.855025 1.118193 -1.490312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.315727 2.072747 0.000000 4 H 2.091155 2.415632 1.073368 0.000000 5 H 2.092742 3.042882 1.074873 1.824855 0.000000 6 C 1.507697 2.195091 2.506859 3.486744 2.768266 7 H 2.130726 2.507681 3.220123 4.118490 3.549929 8 H 2.139848 3.072566 2.642173 3.712454 2.458645 9 C 3.108555 3.609170 3.675496 4.478462 3.748224 10 H 3.609170 4.325265 3.946272 4.827749 3.715558 11 C 2.532144 2.875669 3.547399 4.424741 3.832997 12 H 3.448639 3.801213 4.472133 5.410277 4.636493 13 H 2.713698 2.628764 3.867305 4.568463 4.400760 14 C 3.675496 3.946272 4.099776 4.652250 4.310613 15 H 4.478462 4.827749 4.652250 5.121155 4.710264 16 H 3.748224 3.715558 4.310613 4.710264 4.759042 6 7 8 9 10 6 C 0.000000 7 H 1.086503 0.000000 8 H 1.084767 1.751842 0.000000 9 C 2.532144 3.448639 2.713698 0.000000 10 H 2.875669 3.801213 2.628764 1.077397 0.000000 11 C 1.554059 2.161441 2.171228 1.507697 2.195091 12 H 2.161441 2.403631 2.537032 2.130726 2.507681 13 H 2.171228 2.537032 3.059060 2.139848 3.072566 14 C 3.547399 4.472133 3.867305 1.315727 2.072747 15 H 4.424741 5.410277 4.568463 2.091155 2.415632 16 H 3.832997 4.636493 4.400760 2.092742 3.042882 11 12 13 14 15 11 C 0.000000 12 H 1.086503 0.000000 13 H 1.084767 1.751842 0.000000 14 C 2.506859 3.220123 2.642173 0.000000 15 H 3.486744 4.118490 3.712454 1.073368 0.000000 16 H 2.768266 3.549929 2.458645 1.074873 1.824855 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): 5.3894960 2.3505906 1.8544798 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 219.6814524913 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000316 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691405426 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= 4.48D-02 3.58D-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= 8.09D-04 5.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-06 4.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-08 3.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-10 2.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-12 1.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-15 8.46D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.000123057 0.000419030 0.000087098 2 1 0.000061004 0.000093116 0.000311730 3 6 -0.000152625 -0.000433188 0.000092985 4 1 -0.000020587 -0.000008077 0.000032863 5 1 -0.000083418 -0.000107265 -0.000320191 6 6 -0.000023542 0.000012016 -0.000053779 7 1 0.000013845 0.000029393 -0.000008086 8 1 -0.000013099 -0.000005021 -0.000039547 9 6 0.000123063 0.000419028 -0.000087099 10 1 -0.000061003 0.000093117 -0.000311730 11 6 0.000023543 0.000012016 0.000053779 12 1 -0.000013844 0.000029393 0.000008086 13 1 0.000013099 -0.000005022 0.000039547 14 6 0.000152619 -0.000433191 -0.000092985 15 1 0.000020587 -0.000008077 -0.000032863 16 1 0.000083416 -0.000107267 0.000320191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433191 RMS 0.000165391 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 = 0.394369685 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.56867 # 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 -1.525456 0.060152 -0.280198 2 1 0 -1.667116 0.053098 -1.348213 3 6 0 -2.025370 1.043354 0.437164 4 1 0 -2.578204 1.846823 -0.011061 5 1 0 -1.899345 1.088705 1.503693 6 6 0 -0.728333 -1.095348 0.270000 7 1 0 -1.203414 -2.029536 -0.016838 8 1 0 -0.711977 -1.055818 1.353968 9 6 0 1.525456 0.060131 0.280198 10 1 0 1.667116 0.053075 1.348213 11 6 0 0.728318 -1.095358 -0.270000 12 1 0 1.203385 -2.029553 0.016838 13 1 0 0.711963 -1.055828 -1.353968 14 6 0 2.025384 1.043326 -0.437164 15 1 0 2.578229 1.846787 0.011061 16 1 0 1.899360 1.088678 -1.503693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.315753 2.072805 0.000000 4 H 2.091149 2.415679 1.073356 0.000000 5 H 2.092840 3.042988 1.074906 1.824848 0.000000 6 C 1.507748 2.195189 2.506849 3.486744 2.768276 7 H 2.130697 2.514944 3.213158 4.112935 3.538328 8 H 2.139540 3.073071 2.640464 3.710987 2.455858 9 C 3.101952 3.583893 3.687781 4.485212 3.779440 10 H 3.583893 4.288102 3.930028 4.804987 3.717035 11 C 2.532746 2.866984 3.557663 4.433572 3.849770 12 H 3.449880 3.800076 4.477085 5.415485 4.643404 13 H 2.721109 2.624836 3.886863 4.588461 4.425401 14 C 3.687781 3.930028 4.144038 4.692568 4.378639 15 H 4.485212 4.804987 4.692568 5.156480 4.780304 16 H 3.779440 3.717035 4.378639 4.780304 4.845052 6 7 8 9 10 6 C 0.000000 7 H 1.086594 0.000000 8 H 1.084811 1.751783 0.000000 9 C 2.532746 3.449880 2.721109 0.000000 10 H 2.866984 3.800076 2.624836 1.077392 0.000000 11 C 1.553522 2.160640 2.171010 1.507748 2.195189 12 H 2.160640 2.407034 2.530749 2.130697 2.514944 13 H 2.171010 2.530749 3.059496 2.139540 3.073071 14 C 3.557663 4.477085 3.886863 1.315753 2.072805 15 H 4.433572 5.415485 4.588461 2.091149 2.415679 16 H 3.849770 4.643404 4.425401 2.092840 3.042988 11 12 13 14 15 11 C 0.000000 12 H 1.086594 0.000000 13 H 1.084811 1.751783 0.000000 14 C 2.506849 3.213158 2.640464 0.000000 15 H 3.486744 4.112935 3.710987 1.073356 0.000000 16 H 2.768276 3.538328 2.455858 1.074906 1.824848 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): 5.4345185 2.3248467 1.8441788 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 219.5283981950 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000323 0.000000 Rot= 1.000000 0.000000 0.000294 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691470849 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 3.59D-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= 8.49D-04 5.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.50D-06 4.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-08 3.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-10 2.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-12 1.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-15 8.33D-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 -0.000132170 0.000405931 0.000091769 2 1 0.000051216 0.000084635 0.000320132 3 6 -0.000114953 -0.000418162 0.000073512 4 1 -0.000017955 -0.000008208 0.000032392 5 1 -0.000070056 -0.000098262 -0.000329350 6 6 -0.000021870 0.000007877 -0.000047735 7 1 0.000014600 0.000030302 -0.000005789 8 1 -0.000012104 -0.000004111 -0.000040527 9 6 0.000132176 0.000405929 -0.000091769 10 1 -0.000051215 0.000084635 -0.000320132 11 6 0.000021870 0.000007877 0.000047735 12 1 -0.000014599 0.000030303 0.000005789 13 1 0.000012104 -0.000004111 0.000040527 14 6 0.000114947 -0.000418164 -0.000073512 15 1 0.000017955 -0.000008208 -0.000032392 16 1 0.000070055 -0.000098263 0.000329351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418164 RMS 0.000161591 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 = 0.427172220 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.88298 # 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 -1.522187 0.068320 -0.279264 2 1 0 -1.640906 0.080887 -1.350010 3 6 0 -2.045930 1.033121 0.446096 4 1 0 -2.595912 1.840635 0.001678 5 1 0 -1.943497 1.058515 1.515837 6 6 0 -0.729496 -1.092602 0.266079 7 1 0 -1.204964 -2.023820 -0.029953 8 1 0 -0.719062 -1.061035 1.350421 9 6 0 1.522187 0.068298 0.279264 10 1 0 1.640907 0.080865 1.350010 11 6 0 0.729481 -1.092613 -0.266079 12 1 0 1.204936 -2.023837 0.029953 13 1 0 0.719047 -1.061045 -1.350421 14 6 0 2.045944 1.033092 -0.446096 15 1 0 2.595938 1.840599 -0.001678 16 1 0 1.943511 1.058488 -1.515837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.315787 2.072869 0.000000 4 H 2.091152 2.415741 1.073344 0.000000 5 H 2.092935 3.043090 1.074935 1.824839 0.000000 6 C 1.507812 2.195333 2.506811 3.486732 2.768212 7 H 2.130689 2.522378 3.206047 4.107281 3.526427 8 H 2.139234 3.073452 2.638914 3.709631 2.453384 9 C 3.095185 3.558069 3.700024 4.491879 3.810592 10 H 3.558069 4.249753 3.913645 4.781781 3.719039 11 C 2.533366 2.858451 3.567750 4.442283 3.866185 12 H 3.451077 3.799076 4.481773 5.420460 4.649879 13 H 2.728730 2.621715 3.906161 4.608348 4.449394 14 C 3.700024 3.913645 4.188011 4.732806 4.445837 15 H 4.491879 4.781781 4.732806 5.191852 4.849843 16 H 3.810592 3.719039 4.445837 4.849843 4.929491 6 7 8 9 10 6 C 0.000000 7 H 1.086679 0.000000 8 H 1.084851 1.751710 0.000000 9 C 2.533366 3.451077 2.728730 0.000000 10 H 2.858451 3.799076 2.621715 1.077380 0.000000 11 C 1.552999 2.159857 2.170793 1.507812 2.195333 12 H 2.159857 2.410644 2.524359 2.130689 2.522378 13 H 2.170793 2.524359 3.059853 2.139234 3.073452 14 C 3.567750 4.481773 3.906161 1.315787 2.072869 15 H 4.442283 5.420460 4.608348 2.091152 2.415741 16 H 3.866185 4.649879 4.449394 2.092935 3.043090 11 12 13 14 15 11 C 0.000000 12 H 1.086679 0.000000 13 H 1.084851 1.751710 0.000000 14 C 2.506811 3.206047 2.638914 0.000000 15 H 3.486732 4.107281 3.709631 1.073344 0.000000 16 H 2.768212 3.526427 2.453384 1.074935 1.824839 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): 5.4821435 2.2996465 1.8338406 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 219.3803119379 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000330 0.000000 Rot= 1.000000 0.000000 0.000291 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691529033 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= 4.52D-02 3.58D-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= 8.87D-04 6.14D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-06 4.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-12 1.61D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-15 8.17D-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 -0.000142727 0.000389797 0.000095872 2 1 0.000040271 0.000074896 0.000325899 3 6 -0.000073802 -0.000400035 0.000051735 4 1 -0.000015283 -0.000008176 0.000031159 5 1 -0.000055465 -0.000087920 -0.000336086 6 6 -0.000019653 0.000003926 -0.000040277 7 1 0.000015029 0.000030498 -0.000003223 8 1 -0.000010777 -0.000002984 -0.000040648 9 6 0.000142733 0.000389795 -0.000095872 10 1 -0.000040270 0.000074897 -0.000325899 11 6 0.000019654 0.000003926 0.000040277 12 1 -0.000015029 0.000030498 0.000003223 13 1 0.000010776 -0.000002985 0.000040647 14 6 0.000073797 -0.000400036 -0.000051735 15 1 0.000015283 -0.000008177 -0.000031159 16 1 0.000055463 -0.000087920 0.000336087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400036 RMS 0.000157202 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 = 0.468372604 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.19729 # 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 -1.518988 0.076616 -0.277921 2 1 0 -1.614930 0.109111 -1.350508 3 6 0 -2.066479 1.022653 0.454656 4 1 0 -2.613738 1.834204 0.014273 5 1 0 -1.987449 1.027761 1.526693 6 6 0 -0.730606 -1.089740 0.262267 7 1 0 -1.206448 -2.017893 -0.042939 8 1 0 -0.725939 -1.066229 1.346890 9 6 0 1.518989 0.076595 0.277921 10 1 0 1.614931 0.109089 1.350508 11 6 0 0.730591 -1.089751 -0.262267 12 1 0 1.206419 -2.017910 0.042939 13 1 0 0.725924 -1.066239 -1.346890 14 6 0 2.066493 1.022624 -0.454656 15 1 0 2.613764 1.834168 -0.014273 16 1 0 1.987464 1.027733 -1.526693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072938 0.000000 4 H 2.091165 2.415821 1.073334 0.000000 5 H 2.093027 3.043185 1.074958 1.824830 0.000000 6 C 1.507891 2.195522 2.506746 3.486709 2.768075 7 H 2.130697 2.529969 3.198778 4.101511 3.514217 8 H 2.138932 3.073708 2.637529 3.708391 2.451231 9 C 3.088408 3.531895 3.712390 4.498682 3.841778 10 H 3.531895 4.210403 3.897426 4.758486 3.721847 11 C 2.534021 2.850089 3.577685 4.450901 3.882265 12 H 3.452222 3.798148 4.486246 5.425238 4.656011 13 H 2.736502 2.619363 3.925118 4.628032 4.472663 14 C 3.712390 3.897426 4.231820 4.773167 4.512230 15 H 4.498682 4.758486 4.773167 5.227580 4.918946 16 H 3.841778 3.721847 4.512230 4.918946 5.012295 6 7 8 9 10 6 C 0.000000 7 H 1.086758 0.000000 8 H 1.084887 1.751621 0.000000 9 C 2.534021 3.452222 2.736502 0.000000 10 H 2.850089 3.798148 2.619363 1.077360 0.000000 11 C 1.552493 2.159091 2.170581 1.507891 2.195522 12 H 2.159091 2.414395 2.517935 2.130697 2.529969 13 H 2.170581 2.517935 3.060123 2.138932 3.073708 14 C 3.577685 4.486246 3.925118 1.315827 2.072938 15 H 4.450901 5.425238 4.628032 2.091165 2.415821 16 H 3.882265 4.656011 4.472663 2.093027 3.043185 11 12 13 14 15 11 C 0.000000 12 H 1.086758 0.000000 13 H 1.084887 1.751621 0.000000 14 C 2.506746 3.198778 2.637529 0.000000 15 H 3.486709 4.101511 3.708391 1.073334 0.000000 16 H 2.768075 3.514217 2.451231 1.074958 1.824830 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): 5.5326524 2.2748348 1.8233916 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 219.2355787899 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000335 0.000000 Rot= 1.000000 0.000000 0.000286 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691578803 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= 4.54D-02 3.56D-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= 9.19D-04 6.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-06 4.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-12 1.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-15 7.99D-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 -0.000154630 0.000370278 0.000099101 2 1 0.000028255 0.000063970 0.000328610 3 6 -0.000027683 -0.000378101 0.000027491 4 1 -0.000012420 -0.000007866 0.000029065 5 1 -0.000039606 -0.000076263 -0.000340038 6 6 -0.000016918 -0.000000194 -0.000031418 7 1 0.000015100 0.000029870 -0.000000435 8 1 -0.000009129 -0.000001693 -0.000039832 9 6 0.000154636 0.000370276 -0.000099101 10 1 -0.000028254 0.000063971 -0.000328610 11 6 0.000016918 -0.000000195 0.000031418 12 1 -0.000015099 0.000029870 0.000000435 13 1 0.000009129 -0.000001693 0.000039832 14 6 0.000027677 -0.000378101 -0.000027492 15 1 0.000012420 -0.000007867 -0.000029065 16 1 0.000039605 -0.000076263 0.000340038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378101 RMS 0.000152252 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 = 0.524222901 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.51160 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001433 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. 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 -1.412415 -0.006955 -0.277581 2 1 0 -1.804151 -0.002938 -1.279588 3 6 0 -0.954440 1.209859 0.253432 4 1 0 -1.300813 2.124696 -0.197000 5 1 0 -0.833712 1.281195 1.320130 6 6 0 -1.000003 -1.202858 0.259949 7 1 0 -1.300615 -2.126935 -0.201171 8 1 0 -0.812545 -1.276262 1.314593 9 6 0 1.412415 -0.006975 0.277581 10 1 0 1.804150 -0.002963 1.279588 11 6 0 0.999986 -1.202871 -0.259949 12 1 0 1.300582 -2.126953 0.201173 13 1 0 0.812530 -1.276272 -1.314593 14 6 0 0.954457 1.209847 -0.253432 15 1 0 1.300847 2.124678 0.196998 16 1 0 0.833725 1.281183 -1.320129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075868 0.000000 3 C 1.404405 2.131440 0.000000 4 H 2.136090 2.439707 1.076935 0.000000 5 H 2.132347 3.057659 1.075875 1.797598 0.000000 6 C 1.374484 2.111075 2.413156 3.372225 2.705947 7 H 2.124301 2.434728 3.385365 4.251633 3.761343 8 H 2.122734 3.055227 2.706842 3.753642 2.557550 9 C 2.878866 3.573666 2.661441 3.482937 2.791304 10 H 3.573665 4.423711 3.183356 4.043271 2.934114 11 C 2.692620 3.216005 3.147159 4.046027 3.468383 12 H 3.476198 4.042704 4.027676 5.000231 4.174057 13 H 2.763502 2.910262 3.429539 4.157141 4.023992 14 C 2.661442 3.183356 1.975044 2.434415 2.383010 15 H 3.482940 4.043274 2.434419 2.631324 2.555236 16 H 2.791300 2.934110 2.383006 2.555227 3.122709 6 7 8 9 10 6 C 0.000000 7 H 1.075602 0.000000 8 H 1.073686 1.805380 0.000000 9 C 2.692621 3.476200 2.763500 0.000000 10 H 3.216005 4.042706 2.910260 1.075868 0.000000 11 C 2.066458 2.479942 2.402049 1.374483 2.111075 12 H 2.479939 2.632129 2.535485 2.124301 2.434727 13 H 2.402051 2.535492 3.090872 2.122733 3.055226 14 C 3.147160 4.027678 3.429538 1.404405 2.131440 15 H 4.046030 5.000235 4.157142 2.136091 2.439707 16 H 3.468381 4.174057 4.023989 2.132348 3.057660 11 12 13 14 15 11 C 0.000000 12 H 1.075602 0.000000 13 H 1.073685 1.805380 0.000000 14 C 2.413156 3.385366 2.706842 0.000000 15 H 3.372225 4.251633 3.753641 1.076935 0.000000 16 H 2.705947 3.761344 2.557550 1.075875 1.797598 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5894992 4.0326188 2.4708309 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 231.7437650863 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.004598 0.000000 Rot= 0.999964 0.000000 -0.008534 0.000000 Ang= -0.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.620548864 A.U. after 13 cycles NFock= 13 Conv=0.81D-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= 6.90D-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= 3.84D-03 2.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 7.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-12 4.29D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 7.49D-16 Solved reduced A of dimension 301 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 -0.000083517 -0.003561214 -0.000367167 2 1 -0.000044849 -0.000131424 0.000013647 3 6 0.012721131 0.002293306 -0.001553427 4 1 -0.000012944 -0.000208609 0.000169650 5 1 -0.000392582 0.000041059 -0.000259688 6 6 -0.012519054 0.001277879 0.002181488 7 1 -0.000078649 0.000105866 -0.000005751 8 1 0.000498467 0.000183397 -0.000500953 9 6 0.000083451 -0.003560095 0.000367112 10 1 0.000044859 -0.000131433 -0.000013661 11 6 0.012518959 0.001276761 -0.002181253 12 1 0.000078816 0.000106068 0.000005513 13 1 -0.000498711 0.000183306 0.000500684 14 6 -0.012720867 0.002292882 0.001554110 15 1 0.000012536 -0.000208783 -0.000169765 16 1 0.000392955 0.000041033 0.000259462 ------------------------------------------------------------------- Cartesian Forces: Max 0.012721131 RMS 0.003798561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005630 at pt 1 Maximum DWI gradient std dev = 0.028920579 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 0.31436 # OF POINTS ALONG THE PATH = 44 # 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 -1.412421 -0.013470 -0.278072 2 1 0 -1.805780 -0.005585 -1.279378 3 6 0 -0.931454 1.213646 0.250063 4 1 0 -1.301404 2.123258 -0.194239 5 1 0 -0.841568 1.282859 1.321110 6 6 0 -1.022737 -1.200106 0.263305 7 1 0 -1.303229 -2.127746 -0.202088 8 1 0 -0.801131 -1.273292 1.310440 9 6 0 1.412421 -0.013490 0.278071 10 1 0 1.805780 -0.005610 1.279378 11 6 0 1.022720 -1.200120 -0.263305 12 1 0 1.303199 -2.127764 0.202088 13 1 0 0.801113 -1.273303 -1.310440 14 6 0 0.931471 1.213633 -0.250063 15 1 0 1.301435 2.123240 0.194239 16 1 0 0.841585 1.282848 -1.321110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075829 0.000000 3 C 1.419884 2.142465 0.000000 4 H 2.141253 2.442108 1.077804 0.000000 5 H 2.136288 3.058158 1.077038 1.792764 0.000000 6 C 1.361267 2.102358 2.415514 3.366267 2.704975 7 H 2.118456 2.432423 3.392279 4.251012 3.763707 8 H 2.117592 3.053450 2.706704 3.748451 2.556493 9 C 2.879067 3.575266 2.645826 3.486204 2.801592 10 H 3.575266 4.426126 3.168363 4.044530 2.944545 11 C 2.708924 3.234151 3.147795 4.056004 3.485847 12 H 3.474965 4.045261 4.020074 5.001222 4.181457 13 H 2.748217 2.898960 3.409087 4.147664 4.019630 14 C 2.645826 3.168363 1.928890 2.411694 2.370030 15 H 3.486205 4.044530 2.411694 2.631670 2.562916 16 H 2.801591 2.944544 2.370029 2.562915 3.132783 6 7 8 9 10 6 C 0.000000 7 H 1.075073 0.000000 8 H 1.072827 1.808297 0.000000 9 C 2.708924 3.474966 2.748217 0.000000 10 H 3.234151 4.045262 2.898959 1.075829 0.000000 11 C 2.112158 2.504850 2.410074 1.361267 2.102358 12 H 2.504850 2.637580 2.527206 2.118456 2.432423 13 H 2.410075 2.527207 3.071840 2.117592 3.053451 14 C 3.147795 4.020075 3.409087 1.419884 2.142465 15 H 4.056005 5.001223 4.147664 2.141253 2.442108 16 H 3.485847 4.181458 4.019629 2.136288 3.058158 11 12 13 14 15 11 C 0.000000 12 H 1.075073 0.000000 13 H 1.072827 1.808297 0.000000 14 C 2.415514 3.392279 2.706704 0.000000 15 H 3.366267 4.251012 3.748451 1.077804 0.000000 16 H 2.704975 3.763707 2.556493 1.077038 1.792764 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5877431 4.0303537 2.4692141 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 231.7351688655 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000011 0.000000 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.623970726 A.U. after 10 cycles NFock= 10 Conv=0.71D-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= 6.68D-02 1.16D-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= 3.64D-03 2.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 1.10D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-12 3.64D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 301 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 -0.000022282 -0.005624479 -0.000720756 2 1 -0.000165818 -0.000213211 0.000033546 3 6 0.022918351 0.003791372 -0.003345254 4 1 0.000089260 -0.000254760 0.000254959 5 1 -0.000528415 0.000126622 -0.000222703 6 6 -0.022671301 0.001894893 0.003944267 7 1 -0.000353009 0.000017228 0.000008687 8 1 0.000831116 0.000262403 -0.000675414 9 6 0.000022190 -0.005624501 0.000720768 10 1 0.000165823 -0.000213218 -0.000033544 11 6 0.022671331 0.001894571 -0.003944308 12 1 0.000353059 0.000017189 -0.000008696 13 1 -0.000831132 0.000262418 0.000675473 14 6 -0.022918365 0.003791583 0.003345125 15 1 -0.000089288 -0.000254723 -0.000254916 16 1 0.000528480 0.000126615 0.000222767 ------------------------------------------------------------------- Cartesian Forces: Max 0.022918365 RMS 0.006825215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017066 at pt 18 Maximum DWI gradient std dev = 0.017222889 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 0.62861 # OF POINTS ALONG THE PATH = 45 # 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 -1.412366 -0.019047 -0.278779 2 1 0 -1.808288 -0.007737 -1.278988 3 6 0 -0.908351 1.217298 0.246413 4 1 0 -1.300242 2.121721 -0.191857 5 1 0 -0.846829 1.284453 1.320823 6 6 0 -1.045664 -1.198159 0.266996 7 1 0 -1.309082 -2.128583 -0.201932 8 1 0 -0.790855 -1.270628 1.305857 9 6 0 1.412365 -0.019066 0.278779 10 1 0 1.808288 -0.007762 1.278988 11 6 0 1.045648 -1.198174 -0.266996 12 1 0 1.309052 -2.128601 0.201932 13 1 0 0.790837 -1.270639 -1.305857 14 6 0 0.908368 1.217285 -0.246413 15 1 0 1.300272 2.121703 0.191857 16 1 0 0.846847 1.284441 -1.320823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075779 0.000000 3 C 1.434715 2.153473 0.000000 4 H 2.145463 2.444290 1.078721 0.000000 5 H 2.139549 3.058296 1.078263 1.787401 0.000000 6 C 1.350054 2.094938 2.419445 3.361095 2.704339 7 H 2.113461 2.430482 3.399488 4.250325 3.765803 8 H 2.112771 3.051473 2.706659 3.743081 2.555738 9 C 2.879232 3.577621 2.629709 3.487507 2.808733 10 H 3.577621 4.429770 3.153904 4.044879 2.953171 11 C 2.726226 3.253646 3.149000 4.065777 3.502295 12 H 3.476696 4.050802 4.014211 5.002871 4.189114 13 H 2.734131 2.889826 3.389190 4.137839 4.013713 14 C 2.629709 3.153904 1.882377 2.387244 2.354030 15 H 3.487508 4.044879 2.387245 2.628671 2.566241 16 H 2.808732 2.953171 2.354029 2.566241 3.137966 6 7 8 9 10 6 C 0.000000 7 H 1.074696 0.000000 8 H 1.072106 1.810545 0.000000 9 C 2.726226 3.476696 2.734131 0.000000 10 H 3.253647 4.050802 2.889826 1.075779 0.000000 11 C 2.158410 2.532715 2.419061 1.350054 2.094938 12 H 2.532715 2.649100 2.522771 2.113461 2.430482 13 H 2.419062 2.522772 3.053326 2.112771 3.051473 14 C 3.149000 4.014212 3.389190 1.434715 2.153473 15 H 4.065777 5.002872 4.137839 2.145463 2.444290 16 H 3.502295 4.189115 4.013713 2.139549 3.058296 11 12 13 14 15 11 C 0.000000 12 H 1.074696 0.000000 13 H 1.072106 1.810545 0.000000 14 C 2.419445 3.399488 2.706659 0.000000 15 H 3.361095 4.250325 3.743081 1.078721 0.000000 16 H 2.704339 3.765803 2.555738 1.078263 1.787401 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5844973 4.0263262 2.4663763 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 231.7139062901 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000011 0.000000 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.628963700 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= 6.41D-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= 3.38D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-05 1.39D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-09 6.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-12 3.87D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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. 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 0.000087237 -0.006006744 -0.001191601 2 1 -0.000317066 -0.000202237 0.000058025 3 6 0.029388008 0.004472089 -0.004757696 4 1 0.000289597 -0.000272025 0.000266126 5 1 -0.000353944 0.000144160 -0.000300356 6 6 -0.029226089 0.001600337 0.005333355 7 1 -0.000880481 -0.000032738 0.000128744 8 1 0.000921107 0.000297202 -0.000776862 9 6 -0.000087323 -0.006006761 0.001191614 10 1 0.000317065 -0.000202243 -0.000058025 11 6 0.029226135 0.001599902 -0.005333349 12 1 0.000880501 -0.000032756 -0.000128755 13 1 -0.000921119 0.000297219 0.000776870 14 6 -0.029387978 0.004472458 0.004757662 15 1 -0.000289622 -0.000272022 -0.000266111 16 1 0.000353974 0.000144158 0.000300357 ------------------------------------------------------------------- Cartesian Forces: Max 0.029388008 RMS 0.008736688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017504 at pt 28 Maximum DWI gradient std dev = 0.010880836 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.94285 # OF POINTS ALONG THE PATH = 46 # 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 -1.412220 -0.023518 -0.279736 2 1 0 -1.811766 -0.009122 -1.278411 3 6 0 -0.885267 1.220608 0.242443 4 1 0 -1.296967 2.120170 -0.189928 5 1 0 -0.848851 1.285725 1.319287 6 6 0 -1.068782 -1.196986 0.271042 7 1 0 -1.319474 -2.129397 -0.200298 8 1 0 -0.782385 -1.268284 1.301128 9 6 0 1.412220 -0.023538 0.279736 10 1 0 1.811765 -0.009147 1.278411 11 6 0 1.068765 -1.197001 -0.271042 12 1 0 1.319443 -2.129416 0.200298 13 1 0 0.782367 -1.268295 -1.301128 14 6 0 0.885285 1.220595 -0.242443 15 1 0 1.296996 2.120152 0.189927 16 1 0 0.848869 1.285713 -1.319287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075730 0.000000 3 C 1.448517 2.164170 0.000000 4 H 2.148662 2.446160 1.079654 0.000000 5 H 2.142050 3.058082 1.079425 1.781807 0.000000 6 C 1.341019 2.088984 2.424717 3.356797 2.703893 7 H 2.109417 2.429043 3.406918 4.249640 3.767450 8 H 2.108380 3.049449 2.706655 3.737602 2.554938 9 C 2.879318 3.580798 2.612994 3.486511 2.811987 10 H 3.580798 4.434785 3.139986 4.044036 2.959264 11 C 2.744526 3.274646 3.150673 4.075155 3.517147 12 H 3.482416 4.060382 4.010634 5.005682 4.197239 13 H 2.721933 2.883671 3.370201 4.127965 4.006303 14 C 2.612994 3.139986 1.835748 2.360977 2.334624 15 H 3.486511 4.044036 2.360977 2.621628 2.564446 16 H 2.811987 2.959264 2.334624 2.564445 3.137566 6 7 8 9 10 6 C 0.000000 7 H 1.074429 0.000000 8 H 1.071533 1.812253 0.000000 9 C 2.744526 3.482417 2.721934 0.000000 10 H 3.274646 4.060382 2.883671 1.075730 0.000000 11 C 2.205212 2.564771 2.429723 1.341019 2.088984 12 H 2.564771 2.669150 2.524095 2.109417 2.429043 13 H 2.429723 2.524095 3.036476 2.108380 3.049449 14 C 3.150673 4.010634 3.370201 1.448517 2.164170 15 H 4.075156 5.005683 4.127965 2.148662 2.446160 16 H 3.517147 4.197240 4.006303 2.142050 3.058082 11 12 13 14 15 11 C 0.000000 12 H 1.074429 0.000000 13 H 1.071533 1.812253 0.000000 14 C 2.424717 3.406918 2.706655 0.000000 15 H 3.356797 4.249640 3.737602 1.079654 0.000000 16 H 2.703893 3.767450 2.554938 1.079425 1.781807 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5803570 4.0201567 2.4623948 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 231.6816956556 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000005 0.000000 Rot= 1.000000 0.000000 -0.000098 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.634829864 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= 6.14D-02 9.61D-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= 3.12D-03 1.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-07 9.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-12 3.90D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.000266243 -0.005136079 -0.001613992 2 1 -0.000464487 -0.000111605 0.000086586 3 6 0.032042744 0.004326870 -0.005675827 4 1 0.000573763 -0.000261542 0.000223021 5 1 -0.000001224 0.000120438 -0.000399566 6 6 -0.032420691 0.000867129 0.006267357 7 1 -0.001562370 -0.000067723 0.000312759 8 1 0.000772918 0.000262550 -0.000795681 9 6 -0.000266318 -0.005136090 0.001614002 10 1 0.000464488 -0.000111612 -0.000086587 11 6 0.032420723 0.000866657 -0.006267353 12 1 0.001562380 -0.000067749 -0.000312766 13 1 -0.000772923 0.000262564 0.000795685 14 6 -0.032042708 0.004327289 0.005675806 15 1 -0.000573778 -0.000261536 -0.000223011 16 1 0.000001240 0.000120440 0.000399566 ------------------------------------------------------------------- Cartesian Forces: Max 0.032420723 RMS 0.009579848 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014763 at pt 33 Maximum DWI gradient std dev = 0.007881029 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.25707 # OF POINTS ALONG THE PATH = 47 # 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 -1.411948 -0.026864 -0.280912 2 1 0 -1.816219 -0.009487 -1.277600 3 6 0 -0.862535 1.223433 0.238220 4 1 0 -1.291343 2.118733 -0.188529 5 1 0 -0.847566 1.286599 1.316723 6 6 0 -1.092147 -1.196472 0.275424 7 1 0 -1.335343 -2.130140 -0.196987 8 1 0 -0.776303 -1.266529 1.296497 9 6 0 1.411948 -0.026884 0.280912 10 1 0 1.816218 -0.009513 1.277600 11 6 0 1.092130 -1.196487 -0.275424 12 1 0 1.335313 -2.130159 0.196987 13 1 0 0.776286 -1.266540 -1.296497 14 6 0 0.862552 1.223421 -0.238220 15 1 0 1.291373 2.118715 0.188529 16 1 0 0.847584 1.286587 -1.316723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075697 0.000000 3 C 1.461026 2.174239 0.000000 4 H 2.150969 2.447629 1.080534 0.000000 5 H 2.143863 3.057554 1.080455 1.776279 0.000000 6 C 1.334079 2.084490 2.431059 3.353433 2.703658 7 H 2.106343 2.428196 3.414587 4.249109 3.768733 8 H 2.104527 3.047549 2.706898 3.732367 2.554202 9 C 2.879242 3.584734 2.595840 3.483077 2.811324 10 H 3.584734 4.441131 3.126689 4.041770 2.962631 11 C 2.763776 3.297244 3.152865 4.084015 3.530308 12 H 3.492803 4.074776 4.009839 5.010092 4.206305 13 H 2.712301 2.881253 3.352768 4.118586 3.998041 14 C 2.595840 3.126689 1.789670 2.333092 2.312215 15 H 3.483078 4.041770 2.333092 2.610095 2.557401 16 H 2.811324 2.962631 2.312215 2.557401 3.131864 6 7 8 9 10 6 C 0.000000 7 H 1.074268 0.000000 8 H 1.071100 1.813517 0.000000 9 C 2.763776 3.492804 2.712301 0.000000 10 H 3.297244 4.074777 2.881253 1.075697 0.000000 11 C 2.252665 2.602015 2.442721 1.334079 2.084490 12 H 2.602015 2.699558 2.532529 2.106343 2.428196 13 H 2.442721 2.532529 3.022276 2.104527 3.047549 14 C 3.152866 4.009839 3.352768 1.461026 2.174239 15 H 4.084016 5.010092 4.118586 2.150969 2.447629 16 H 3.530308 4.206305 3.998041 2.143863 3.057554 11 12 13 14 15 11 C 0.000000 12 H 1.074268 0.000000 13 H 1.071100 1.813517 0.000000 14 C 2.431059 3.414587 2.706898 0.000000 15 H 3.353433 4.249109 3.732367 1.080534 0.000000 16 H 2.703658 3.768733 2.554202 1.080455 1.776279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5758210 4.0111213 2.4572023 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 231.6365958084 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.640981487 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= 5.89D-02 8.66D-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= 2.88D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-05 9.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 8.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-12 3.43D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 296 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 0.000472425 -0.003718492 -0.001871549 2 1 -0.000582233 0.000025884 0.000119135 3 6 0.031441952 0.003578876 -0.006002078 4 1 0.000843513 -0.000223609 0.000154201 5 1 0.000372472 0.000072075 -0.000465968 6 6 -0.033092829 0.000167375 0.006697487 7 1 -0.002272552 -0.000072133 0.000512423 8 1 0.000470315 0.000170065 -0.000741097 9 6 -0.000472480 -0.003718496 0.001871557 10 1 0.000582235 0.000025875 -0.000119136 11 6 0.033092848 0.000166897 -0.006697485 12 1 0.002272558 -0.000072167 -0.000512428 13 1 -0.000470317 0.000170074 0.000741100 14 6 -0.031441921 0.003579294 0.006002065 15 1 -0.000843523 -0.000223599 -0.000154195 16 1 -0.000372463 0.000072082 0.000465968 ------------------------------------------------------------------- Cartesian Forces: Max 0.033092848 RMS 0.009580221 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= -0.0033181446 Current lowest Hessian eigenvalue = 0.0004374326 Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011628 at pt 45 Maximum DWI gradient std dev = 0.006452839 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.57127 # OF POINTS ALONG THE PATH = 48 # 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 -1.411542 -0.029170 -0.282248 2 1 0 -1.821631 -0.008638 -1.276483 3 6 0 -0.840634 1.225655 0.233890 4 1 0 -1.283561 2.117493 -0.187631 5 1 0 -0.843342 1.286997 1.313463 6 6 0 -1.115910 -1.196422 0.280094 7 1 0 -1.357446 -2.130645 -0.191908 8 1 0 -0.773069 -1.265630 1.292158 9 6 0 1.411542 -0.029189 0.282248 10 1 0 1.821630 -0.008663 1.276483 11 6 0 1.115893 -1.196438 -0.280094 12 1 0 1.357416 -2.130664 0.191908 13 1 0 0.773052 -1.265640 -1.292159 14 6 0 0.840652 1.225643 -0.233890 15 1 0 1.283591 2.117475 0.187631 16 1 0 0.843360 1.286985 -1.313463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075685 0.000000 3 C 1.472046 2.183359 0.000000 4 H 2.152555 2.448581 1.081314 0.000000 5 H 2.145096 3.056720 1.081318 1.771102 0.000000 6 C 1.328949 2.081299 2.438107 3.350956 2.703612 7 H 2.104112 2.427898 3.422447 4.248783 3.769711 8 H 2.101246 3.045887 2.707581 3.727720 2.553682 9 C 2.878969 3.589355 2.578618 3.477443 2.807179 10 H 3.589355 4.448706 3.114192 4.038116 2.963474 11 C 2.783963 3.321552 3.155742 4.092440 3.541959 12 H 3.508309 4.094570 4.012239 5.016537 4.216826 13 H 2.705777 2.883171 3.337568 4.110380 3.989730 14 C 2.578618 3.114192 1.745148 2.304304 2.287772 15 H 3.477443 4.038117 2.304304 2.594434 2.545788 16 H 2.807179 2.963474 2.287772 2.545787 3.121811 6 7 8 9 10 6 C 0.000000 7 H 1.074196 0.000000 8 H 1.070796 1.814442 0.000000 9 C 2.783963 3.508309 2.705777 0.000000 10 H 3.321552 4.094570 2.883172 1.075685 0.000000 11 C 2.301033 2.645359 2.458647 1.328949 2.081299 12 H 2.645359 2.741859 2.549079 2.104112 2.427898 13 H 2.458647 2.549079 3.011509 2.101246 3.045887 14 C 3.155743 4.012239 3.337568 1.472046 2.183359 15 H 4.092440 5.016538 4.110381 2.152555 2.448581 16 H 3.541959 4.216827 3.989731 2.145096 3.056720 11 12 13 14 15 11 C 0.000000 12 H 1.074196 0.000000 13 H 1.070796 1.814442 0.000000 14 C 2.438107 3.422447 2.707581 0.000000 15 H 3.350956 4.248783 3.727720 1.081314 0.000000 16 H 2.703611 3.769711 2.553682 1.081318 1.771102 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5715525 3.9980394 2.4506110 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 231.5739619576 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 -0.000153 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.646988749 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= 5.69D-02 7.81D-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= 2.67D-03 1.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 7.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-10 6.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-12 3.01D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.000611680 -0.002293325 -0.001925351 2 1 -0.000658160 0.000173980 0.000153569 3 6 0.028309987 0.002512770 -0.005704695 4 1 0.001008259 -0.000173769 0.000091853 5 1 0.000644310 0.000010893 -0.000471988 6 6 -0.032113364 -0.000241260 0.006661822 7 1 -0.002896140 -0.000033129 0.000685337 8 1 0.000106104 0.000043894 -0.000639859 9 6 -0.000611715 -0.002293325 0.001925356 10 1 0.000658164 0.000173970 -0.000153569 11 6 0.032113374 -0.000241721 -0.006661821 12 1 0.002896143 -0.000033172 -0.000685339 13 1 -0.000106105 0.000043897 0.000639861 14 6 -0.028309967 0.002513151 0.005704688 15 1 -0.001008265 -0.000173757 -0.000091850 16 1 -0.000644305 0.000010903 0.000471987 ------------------------------------------------------------------- Cartesian Forces: Max 0.032113374 RMS 0.008983368 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008714 at pt 33 Maximum DWI gradient std dev = 0.005514461 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.88545 # OF POINTS ALONG THE PATH = 49 # 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 -1.411064 -0.030575 -0.283671 2 1 0 -1.827983 -0.006445 -1.274991 3 6 0 -0.820216 1.227178 0.229692 4 1 0 -1.274253 2.116460 -0.187071 5 1 0 -0.836936 1.286810 1.309921 6 6 0 -1.140328 -1.196608 0.284993 7 1 0 -1.386376 -2.130625 -0.185075 8 1 0 -0.773046 -1.265825 1.288245 9 6 0 1.411064 -0.030594 0.283671 10 1 0 1.827983 -0.006471 1.274991 11 6 0 1.140311 -1.196624 -0.284993 12 1 0 1.386346 -2.130644 0.185075 13 1 0 0.773029 -1.265836 -1.288245 14 6 0 0.820233 1.227167 -0.229692 15 1 0 1.274283 2.116442 0.187071 16 1 0 0.836954 1.286799 -1.309921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.481414 2.191231 0.000000 4 H 2.153556 2.448859 1.081972 0.000000 5 H 2.145848 3.055561 1.082003 1.766508 0.000000 6 C 1.325259 2.079160 2.445459 3.349208 2.703681 7 H 2.102508 2.427977 3.430366 4.248565 3.770379 8 H 2.098531 3.044521 2.708842 3.723925 2.553526 9 C 2.878591 3.594640 2.561936 3.470212 2.800401 10 H 3.594640 4.457409 3.102821 4.033402 2.962363 11 C 2.805208 3.347745 3.159649 4.100760 3.552563 12 H 3.529238 4.120185 4.018193 5.025453 4.229333 13 H 2.702832 2.889897 3.325309 4.104128 3.982268 14 C 2.561936 3.102821 1.703557 2.275858 2.262781 15 H 3.470212 4.033402 2.275858 2.575853 2.531073 16 H 2.800401 2.962363 2.262780 2.531072 3.108936 6 7 8 9 10 6 C 0.000000 7 H 1.074193 0.000000 8 H 1.070608 1.815138 0.000000 9 C 2.805208 3.529238 2.702832 0.000000 10 H 3.347745 4.120186 2.889897 1.075694 0.000000 11 C 2.350787 2.695643 2.478065 1.325259 2.079160 12 H 2.695643 2.797320 2.574465 2.102508 2.427977 13 H 2.478065 2.574466 3.004771 2.098531 3.044521 14 C 3.159649 4.018193 3.325309 1.481414 2.191231 15 H 4.100760 5.025453 4.104129 2.153556 2.448859 16 H 3.552563 4.229333 3.982268 2.145848 3.055561 11 12 13 14 15 11 C 0.000000 12 H 1.074193 0.000000 13 H 1.070608 1.815138 0.000000 14 C 2.445459 3.430366 2.708842 0.000000 15 H 3.349208 4.248565 3.723925 1.081972 0.000000 16 H 2.703681 3.770379 2.553526 1.082003 1.766508 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5682708 3.9791640 2.4422394 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 231.4823856686 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000033 0.000000 Rot= 1.000000 0.000000 -0.000176 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.652562926 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= 5.52D-02 7.10D-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= 2.50D-03 1.68D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 6.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-10 6.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-12 3.09D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 296 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 0.000568170 -0.001137081 -0.001794860 2 1 -0.000690385 0.000302950 0.000184384 3 6 0.023400287 0.001375647 -0.004842457 4 1 0.001018143 -0.000128844 0.000058209 5 1 0.000755402 -0.000055685 -0.000415907 6 6 -0.030153898 -0.000321388 0.006253301 7 1 -0.003348606 0.000053479 0.000804198 8 1 -0.000250375 -0.000089001 -0.000518427 9 6 -0.000568188 -0.001137080 0.001794863 10 1 0.000690391 0.000302940 -0.000184384 11 6 0.030153905 -0.000321820 -0.006253301 12 1 0.003348609 0.000053431 -0.000804199 13 1 0.000250373 -0.000089004 0.000518428 14 6 -0.023400280 0.001375963 0.004842454 15 1 -0.001018147 -0.000128831 -0.000058207 16 1 -0.000755401 -0.000055674 0.000415907 ------------------------------------------------------------------- Cartesian Forces: Max 0.030153905 RMS 0.008012557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006370 at pt 33 Maximum DWI gradient std dev = 0.005025412 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 2.19958 # OF POINTS ALONG THE PATH = 50 # 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 -1.410686 -0.031233 -0.285105 2 1 0 -1.835256 -0.002864 -1.273083 3 6 0 -0.802112 1.227934 0.225942 4 1 0 -1.264459 2.115564 -0.186554 5 1 0 -0.829396 1.285887 1.306563 6 6 0 -1.165710 -1.196809 0.290056 7 1 0 -1.422474 -2.129689 -0.176624 8 1 0 -0.776578 -1.267298 1.284854 9 6 0 1.410686 -0.031252 0.285105 10 1 0 1.835256 -0.002889 1.273083 11 6 0 1.165693 -1.196825 -0.290056 12 1 0 1.422444 -2.129709 0.176624 13 1 0 0.776560 -1.267308 -1.284854 14 6 0 0.802129 1.227923 -0.225942 15 1 0 1.264488 2.115546 0.186554 16 1 0 0.829414 1.285876 -1.306563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075716 0.000000 3 C 1.488970 2.197573 0.000000 4 H 2.154027 2.448283 1.082499 0.000000 5 H 2.146185 3.054048 1.082518 1.762680 0.000000 6 C 1.322646 2.077788 2.452691 3.347943 2.703733 7 H 2.101292 2.428168 3.438101 4.248205 3.770643 8 H 2.096359 3.043458 2.710743 3.721132 2.553824 9 C 2.878416 3.600680 2.546669 3.462323 2.792167 10 H 3.600680 4.467172 3.093080 4.028228 2.960142 11 C 2.827783 3.376030 3.165117 4.109534 3.562784 12 H 3.555759 4.151835 4.028008 5.037230 4.244271 13 H 2.703965 2.901817 3.316767 4.100713 3.976599 14 C 2.546669 3.093080 1.666670 2.249499 2.239152 15 H 3.462323 4.028228 2.249499 2.556322 2.515374 16 H 2.792167 2.960142 2.239152 2.515374 3.095169 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.070520 1.815714 0.000000 9 C 2.827784 3.555759 2.703965 0.000000 10 H 3.376031 4.151835 2.901818 1.075716 0.000000 11 C 2.402492 2.753490 2.501544 1.322646 2.077788 12 H 2.753490 2.866764 2.609142 2.101292 2.428168 13 H 2.501544 2.609142 3.002605 2.096359 3.043458 14 C 3.165117 4.028008 3.316767 1.488970 2.197573 15 H 4.109534 5.037230 4.100713 2.154027 2.448284 16 H 3.562785 4.244272 3.976599 2.146185 3.054048 11 12 13 14 15 11 C 0.000000 12 H 1.074237 0.000000 13 H 1.070520 1.815714 0.000000 14 C 2.452691 3.438101 2.710743 0.000000 15 H 3.347943 4.248205 3.721132 1.082499 0.000000 16 H 2.703733 3.770643 2.553824 1.082518 1.762680 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5666643 3.9522567 2.4315008 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 231.3410638338 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000050 0.000000 Rot= 1.000000 0.000000 -0.000193 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.657538802 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= 5.39D-02 6.50D-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= 2.35D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 6.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 5.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 3.00D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 296 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 0.000245713 -0.000336330 -0.001529253 2 1 -0.000683653 0.000393212 0.000204198 3 6 0.017572179 0.000355620 -0.003588792 4 1 0.000877263 -0.000098356 0.000061069 5 1 0.000710916 -0.000121999 -0.000314063 6 6 -0.027670270 -0.000166550 0.005582165 7 1 -0.003577483 0.000179173 0.000856788 8 1 -0.000557371 -0.000204666 -0.000395334 9 6 -0.000245719 -0.000336332 0.001529254 10 1 0.000683659 0.000393202 -0.000204198 11 6 0.027670277 -0.000166946 -0.005582166 12 1 0.003577487 0.000179122 -0.000856789 13 1 0.000557368 -0.000204674 0.000395335 14 6 -0.017572183 0.000355859 0.003588791 15 1 -0.000877266 -0.000098345 -0.000061068 16 1 -0.000710917 -0.000121989 0.000314063 ------------------------------------------------------------------- Cartesian Forces: Max 0.027670277 RMS 0.006883770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004339 at pt 33 Maximum DWI gradient std dev = 0.004926865 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 2.51360 # OF POINTS ALONG THE PATH = 51 # 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 -1.410731 -0.031297 -0.286459 2 1 0 -1.843382 0.002029 -1.270798 3 6 0 -0.787230 1.227893 0.222988 4 1 0 -1.255463 2.114693 -0.185687 5 1 0 -0.821894 1.284051 1.303856 6 6 0 -1.192238 -1.196840 0.295180 7 1 0 -1.465425 -2.127421 -0.166892 8 1 0 -0.783980 -1.270121 1.282074 9 6 0 1.410730 -0.031317 0.286459 10 1 0 1.843382 0.002003 1.270798 11 6 0 1.192221 -1.196857 -0.295180 12 1 0 1.465395 -2.127442 0.166892 13 1 0 0.783963 -1.270132 -1.282074 14 6 0 0.787247 1.227882 -0.222988 15 1 0 1.255493 2.114675 0.185687 16 1 0 0.821912 1.284039 -1.303856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075742 0.000000 3 C 1.494607 2.202181 0.000000 4 H 2.153958 2.446725 1.082900 0.000000 5 H 2.146152 3.052190 1.082880 1.759740 0.000000 6 C 1.320808 2.076912 2.459385 3.346861 2.703590 7 H 2.100244 2.428172 3.445300 4.247348 3.770328 8 H 2.094706 3.042672 2.713254 3.719352 2.554546 9 C 2.879041 3.607687 2.533903 3.454977 2.783864 10 H 3.607687 4.477939 3.085584 4.023388 2.957776 11 C 2.852010 3.406471 3.172718 4.119406 3.573301 12 H 3.587680 4.189225 4.041750 5.052038 4.261767 13 H 2.709730 2.919154 3.312701 4.101019 3.973620 14 C 2.533903 3.085584 1.636420 2.227215 2.218951 15 H 3.454977 4.023388 2.227215 2.538270 2.501154 16 H 2.783864 2.957776 2.218951 2.501154 3.082574 6 7 8 9 10 6 C 0.000000 7 H 1.074301 0.000000 8 H 1.070515 1.816269 0.000000 9 C 2.852010 3.587680 2.709730 0.000000 10 H 3.406471 4.189225 2.919154 1.075742 0.000000 11 C 2.456454 2.818774 2.529520 1.320808 2.076912 12 H 2.818774 2.949766 2.652983 2.100244 2.428172 13 H 2.529520 2.652983 3.005545 2.094706 3.042672 14 C 3.172718 4.041750 3.312701 1.494607 2.202181 15 H 4.119406 5.052038 4.101019 2.153958 2.446725 16 H 3.573301 4.261768 3.973620 2.146152 3.052190 11 12 13 14 15 11 C 0.000000 12 H 1.074301 0.000000 13 H 1.070515 1.816269 0.000000 14 C 2.459385 3.445300 2.713254 0.000000 15 H 3.346861 4.247348 3.719352 1.082900 0.000000 16 H 2.703590 3.770328 2.554546 1.082880 1.759740 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5672981 3.9151953 2.4177640 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 231.1230481820 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000066 0.000000 Rot= 1.000000 0.000000 -0.000200 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.661870359 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= 5.28D-02 6.01D-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= 2.24D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-10 5.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-12 2.85D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.000377518 0.000130465 -0.001189323 2 1 -0.000647619 0.000436457 0.000206850 3 6 0.011868328 -0.000424027 -0.002229824 4 1 0.000643675 -0.000082420 0.000093878 5 1 0.000566731 -0.000181496 -0.000195250 6 6 -0.024971518 0.000085574 0.004759891 7 1 -0.003565573 0.000320585 0.000843405 8 1 -0.000792916 -0.000285008 -0.000281558 9 6 0.000377518 0.000130456 0.001189323 10 1 0.000647625 0.000436447 -0.000206851 11 6 0.024971527 0.000085217 -0.004759892 12 1 0.003565579 0.000320535 -0.000843405 13 1 0.000792912 -0.000285020 0.000281558 14 6 -0.011868342 -0.000423867 0.002229824 15 1 -0.000643677 -0.000082412 -0.000093877 16 1 -0.000566734 -0.000181488 0.000195250 ------------------------------------------------------------------- Cartesian Forces: Max 0.024971527 RMS 0.005808096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002425 at pt 33 Maximum DWI gradient std dev = 0.005025529 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 2.82752 # OF POINTS ALONG THE PATH = 52 # 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 -1.411635 -0.030927 -0.287635 2 1 0 -1.852192 0.007973 -1.268283 3 6 0 -0.776119 1.227101 0.221079 4 1 0 -1.248358 2.113749 -0.184081 5 1 0 -0.815394 1.281177 1.302137 6 6 0 -1.219772 -1.196582 0.300195 7 1 0 -1.513725 -2.123553 -0.156489 8 1 0 -0.795357 -1.274160 1.279986 9 6 0 1.411634 -0.030946 0.287635 10 1 0 1.852192 0.007947 1.268283 11 6 0 1.219756 -1.196599 -0.300195 12 1 0 1.513695 -2.123574 0.156489 13 1 0 0.795339 -1.274171 -1.279986 14 6 0 0.776137 1.227090 -0.221079 15 1 0 1.248387 2.113731 0.184081 16 1 0 0.815412 1.281166 -1.302137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075767 0.000000 3 C 1.498434 2.205086 0.000000 4 H 2.153373 2.444259 1.083194 0.000000 5 H 2.145808 3.050091 1.083122 1.757691 0.000000 6 C 1.319511 2.076302 2.465224 3.345689 2.703091 7 H 2.099216 2.427766 3.451594 4.245693 3.769276 8 H 2.093529 3.042111 2.716240 3.718417 2.555511 9 C 2.881282 3.615931 2.524555 3.449318 2.776786 10 H 3.615931 4.489614 3.080746 4.019599 2.956058 11 C 2.878049 3.438757 3.182698 4.130796 3.584505 12 H 3.624083 4.231154 4.058873 5.069500 4.281296 13 H 2.720506 2.941675 3.313463 4.105570 3.973868 14 C 2.524555 3.080746 1.614002 2.210455 2.203652 15 H 3.449318 4.019599 2.210455 2.523743 2.490460 16 H 2.776786 2.956058 2.203652 2.490460 3.072746 6 7 8 9 10 6 C 0.000000 7 H 1.074357 0.000000 8 H 1.070578 1.816861 0.000000 9 C 2.878049 3.624083 2.720506 0.000000 10 H 3.438757 4.231155 2.941675 1.075767 0.000000 11 C 2.512323 2.889950 2.561966 1.319511 2.076302 12 H 2.889950 3.043556 2.704714 2.099216 2.427766 13 H 2.561966 2.704714 3.013930 2.093529 3.042111 14 C 3.182698 4.058873 3.313463 1.498434 2.205086 15 H 4.130796 5.069500 4.105570 2.153373 2.444259 16 H 3.584505 4.281297 3.973868 2.145808 3.050091 11 12 13 14 15 11 C 0.000000 12 H 1.074357 0.000000 13 H 1.070578 1.816861 0.000000 14 C 2.465224 3.451594 2.716240 0.000000 15 H 3.345689 4.245693 3.718417 1.083194 0.000000 16 H 2.703091 3.769276 2.555511 1.083122 1.757691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5704730 3.8672675 2.4007421 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 230.8087785362 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000080 0.000000 Rot= 1.000000 0.000000 -0.000194 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.665612471 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= 5.21D-02 5.62D-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= 2.15D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-05 7.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 4.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 2.69D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.001197339 0.000350212 -0.000838899 2 1 -0.000595476 0.000437506 0.000191320 3 6 0.007282046 -0.000925691 -0.001070969 4 1 0.000406593 -0.000074707 0.000139901 5 1 0.000401973 -0.000227035 -0.000090960 6 6 -0.022282759 0.000319865 0.003899179 7 1 -0.003344492 0.000441627 0.000774555 8 1 -0.000948161 -0.000321627 -0.000184362 9 6 0.001197343 0.000350192 0.000838898 10 1 0.000595483 0.000437497 -0.000191321 11 6 0.022282770 0.000319547 -0.003899180 12 1 0.003344499 0.000441580 -0.000774555 13 1 0.000948156 -0.000321641 0.000184363 14 6 -0.007282065 -0.000925594 0.001070970 15 1 -0.000406594 -0.000074702 -0.000139901 16 1 -0.000401977 -0.000227029 0.000090960 ------------------------------------------------------------------- Cartesian Forces: Max 0.022282770 RMS 0.004929212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000847 at pt 33 Maximum DWI gradient std dev = 0.005249665 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 3.14142 # OF POINTS ALONG THE PATH = 53 # 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 -1.413784 -0.030265 -0.288559 2 1 0 -1.861456 0.014602 -1.265749 3 6 0 -0.768498 1.225672 0.220214 4 1 0 -1.243447 2.112712 -0.181493 5 1 0 -0.810225 1.277279 1.301463 6 6 0 -1.247910 -1.196001 0.304910 7 1 0 -1.564896 -2.118134 -0.146172 8 1 0 -0.810414 -1.279053 1.278611 9 6 0 1.413784 -0.030285 0.288559 10 1 0 1.861457 0.014576 1.265749 11 6 0 1.247894 -1.196019 -0.304910 12 1 0 1.564867 -2.118156 0.146172 13 1 0 0.810396 -1.279064 -1.278611 14 6 0 0.768516 1.225661 -0.220214 15 1 0 1.243476 2.112694 0.181494 16 1 0 0.810243 1.277267 -1.301463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075790 0.000000 3 C 1.500873 2.206657 0.000000 4 H 2.152400 2.441231 1.083413 0.000000 5 H 2.145256 3.047953 1.083283 1.756357 0.000000 6 C 1.318583 2.075806 2.470123 3.344277 2.702184 7 H 2.098168 2.426925 3.456809 4.243187 3.767493 8 H 2.092737 3.041710 2.719486 3.717995 2.556433 9 C 2.885863 3.625615 2.518820 3.445904 2.771626 10 H 3.625615 4.502062 3.078402 4.017102 2.955263 11 C 2.905818 3.472300 3.194711 4.143634 3.596316 12 H 3.663419 4.275730 4.078144 5.088637 4.301713 13 H 2.736180 2.968591 3.318597 4.114132 3.977195 14 C 2.518820 3.078402 1.598872 2.199170 2.193306 15 H 3.445904 4.017102 2.199170 2.513274 2.483936 16 H 2.771626 2.955263 2.193306 2.483936 3.066128 6 7 8 9 10 6 C 0.000000 7 H 1.074377 0.000000 8 H 1.070697 1.817500 0.000000 9 C 2.905818 3.663420 2.736180 0.000000 10 H 3.472301 4.275730 2.968591 1.075790 0.000000 11 C 2.569225 2.964335 2.598281 1.318583 2.075806 12 H 2.964335 3.143387 2.761969 2.098168 2.426925 13 H 2.598281 2.761969 3.027608 2.092737 3.041710 14 C 3.194711 4.078144 3.318597 1.500873 2.206657 15 H 4.143634 5.088637 4.114132 2.152400 2.441231 16 H 3.596316 4.301713 3.977195 2.145256 3.047953 11 12 13 14 15 11 C 0.000000 12 H 1.074377 0.000000 13 H 1.070697 1.817500 0.000000 14 C 2.470123 3.456809 2.719486 0.000000 15 H 3.344277 4.243187 3.717995 1.083413 0.000000 16 H 2.702184 3.767493 2.556433 1.083283 1.756357 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761484 3.8100066 2.3807840 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 230.4009173379 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000090 0.000000 Rot= 1.000000 0.000000 -0.000176 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.668865005 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= 5.15D-02 5.31D-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= 2.09D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-10 4.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-12 2.54D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.13D-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 -0.002011262 0.000436212 -0.000530263 2 1 -0.000539087 0.000412592 0.000163756 3 6 0.004244310 -0.001204083 -0.000268659 4 1 0.000234437 -0.000068323 0.000182340 5 1 0.000276231 -0.000255123 -0.000018752 6 6 -0.019752697 0.000487011 0.003097719 7 1 -0.002993472 0.000511470 0.000668909 8 1 -0.001027074 -0.000319599 -0.000109193 9 6 0.002011267 0.000436181 0.000530262 10 1 0.000539093 0.000412585 -0.000163757 11 6 0.019752709 0.000486729 -0.003097719 12 1 0.002993480 0.000511429 -0.000668909 13 1 0.001027070 -0.000319614 0.000109193 14 6 -0.004244332 -0.001204027 0.000268661 15 1 -0.000234438 -0.000068320 -0.000182340 16 1 -0.000276235 -0.000255120 0.000018752 ------------------------------------------------------------------- Cartesian Forces: Max 0.019752709 RMS 0.004260361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000102 at pt 79 Maximum DWI gradient std dev = 0.005696956 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 3.45545 # OF POINTS ALONG THE PATH = 54 # 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 -1.417346 -0.029399 -0.289207 2 1 0 -1.870985 0.021636 -1.263367 3 6 0 -0.763417 1.223721 0.220205 4 1 0 -1.240203 2.111631 -0.177865 5 1 0 -0.806058 1.272461 1.301667 6 6 0 -1.276284 -1.195124 0.309195 7 1 0 -1.616621 -2.111480 -0.136561 8 1 0 -0.828577 -1.284373 1.277873 9 6 0 1.417345 -0.029419 0.289207 10 1 0 1.870985 0.021610 1.263367 11 6 0 1.276267 -1.195141 -0.309195 12 1 0 1.616592 -2.111502 0.136561 13 1 0 0.828559 -1.284384 -1.277873 14 6 0 0.763435 1.223711 -0.220205 15 1 0 1.240233 2.111614 0.177865 16 1 0 0.806076 1.272450 -1.301667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.502476 2.207419 0.000000 4 H 2.151229 2.438089 1.083591 0.000000 5 H 2.144619 3.045986 1.083400 1.755479 0.000000 6 C 1.317914 2.075361 2.474220 3.342627 2.700942 7 H 2.097158 2.425814 3.461041 4.240054 3.765179 8 H 2.092211 3.041410 2.722764 3.717722 2.557044 9 C 2.893101 3.636785 2.516118 3.444534 2.768301 10 H 3.636785 4.515165 3.077878 4.015573 2.955106 11 C 2.935116 3.506592 3.208033 4.157477 3.608326 12 H 3.704215 4.321258 4.098189 5.108326 4.321795 13 H 2.756181 2.998906 3.327044 4.125859 3.982896 14 C 2.516118 3.077878 1.589100 2.191976 2.186728 15 H 3.444534 4.015573 2.191976 2.505815 2.480809 16 H 2.768301 2.955106 2.186728 2.480809 3.062079 6 7 8 9 10 6 C 0.000000 7 H 1.074354 0.000000 8 H 1.070861 1.818171 0.000000 9 C 2.935116 3.704215 2.756182 0.000000 10 H 3.506592 4.321258 2.998906 1.075816 0.000000 11 C 2.626390 3.039454 2.637635 1.317914 2.075361 12 H 3.039454 3.244729 2.822337 2.097158 2.425814 13 H 2.637635 2.822337 3.045971 2.092211 3.041410 14 C 3.208033 4.098190 3.327044 1.502476 2.207419 15 H 4.157477 5.108327 4.125859 2.151229 2.438089 16 H 3.608326 4.321795 3.982896 2.144619 3.045986 11 12 13 14 15 11 C 0.000000 12 H 1.074354 0.000000 13 H 1.070861 1.818171 0.000000 14 C 2.474220 3.461041 2.722764 0.000000 15 H 3.342627 4.240055 3.717721 1.083591 0.000000 16 H 2.700942 3.765178 2.557044 1.083400 1.755479 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841066 3.7462715 2.3586664 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 229.9217456422 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000101 0.000000 Rot= 1.000000 0.000000 -0.000153 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.671716097 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= 5.11D-02 5.05D-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= 2.03D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-12 2.45D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.002640393 0.000474100 -0.000287992 2 1 -0.000483646 0.000379225 0.000133361 3 6 0.002514332 -0.001351286 0.000216694 4 1 0.000139931 -0.000060670 0.000213816 5 1 0.000204549 -0.000268628 0.000023863 6 6 -0.017445435 0.000594161 0.002408209 7 1 -0.002600210 0.000526799 0.000548855 8 1 -0.001044978 -0.000293548 -0.000057163 9 6 0.002640399 0.000474061 0.000287991 10 1 0.000483652 0.000379218 -0.000133361 11 6 0.017445448 0.000593913 -0.002408210 12 1 0.002600218 0.000526763 -0.000548855 13 1 0.001044974 -0.000293563 0.000057163 14 6 -0.002514355 -0.001351253 -0.000216693 15 1 -0.000139931 -0.000060668 -0.000213816 16 1 -0.000204553 -0.000268625 -0.000023863 ------------------------------------------------------------------- Cartesian Forces: Max 0.017445448 RMS 0.003736477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 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 = 0.006133739 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 3.76961 # OF POINTS ALONG THE PATH = 55 # 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 -1.422254 -0.028355 -0.289592 2 1 0 -1.880634 0.028974 -1.261217 3 6 0 -0.759881 1.221310 0.220850 4 1 0 -1.237843 2.110567 -0.173206 5 1 0 -0.802312 1.266811 1.302555 6 6 0 -1.304691 -1.193985 0.312995 7 1 0 -1.667469 -2.103949 -0.128012 8 1 0 -0.849247 -1.289798 1.277648 9 6 0 1.422254 -0.028375 0.289592 10 1 0 1.880634 0.028948 1.261217 11 6 0 1.304675 -1.194003 -0.312995 12 1 0 1.667439 -2.103973 0.128011 13 1 0 0.849229 -1.289810 -1.277648 14 6 0 0.759899 1.221299 -0.220850 15 1 0 1.237872 2.110550 0.173206 16 1 0 0.802330 1.266800 -1.302555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.503646 2.207776 0.000000 4 H 2.150010 2.435155 1.083746 0.000000 5 H 2.143995 3.044330 1.083492 1.754845 0.000000 6 C 1.317431 2.074965 2.477692 3.340797 2.699468 7 H 2.096265 2.424656 3.464501 4.236599 3.762584 8 H 2.091845 3.041176 2.725889 3.717320 2.557161 9 C 2.902874 3.649296 2.515582 3.444615 2.766278 10 H 3.649296 4.528776 3.078379 4.014425 2.955032 11 C 2.965708 3.541326 3.221974 4.171825 3.620083 12 H 3.745502 4.366720 4.118010 5.127742 4.340669 13 H 2.779776 3.031767 3.337732 4.139834 3.990156 14 C 2.515582 3.078379 1.582665 2.187244 2.182507 15 H 3.444615 4.014425 2.187244 2.499833 2.479854 16 H 2.766278 2.955032 2.182507 2.479854 3.059652 6 7 8 9 10 6 C 0.000000 7 H 1.074304 0.000000 8 H 1.071058 1.818848 0.000000 9 C 2.965708 3.745502 2.779777 0.000000 10 H 3.541326 4.366720 3.031767 1.075851 0.000000 11 C 2.683403 3.113817 2.679310 1.317431 2.074965 12 H 3.113817 3.344721 2.884139 2.096265 2.424656 13 H 2.679310 2.884139 3.068283 2.091845 3.041176 14 C 3.221975 4.118010 3.337732 1.503646 2.207776 15 H 4.171825 5.127743 4.139834 2.150010 2.435155 16 H 3.620083 4.340669 3.990156 2.143995 3.044330 11 12 13 14 15 11 C 0.000000 12 H 1.074304 0.000000 13 H 1.071058 1.818848 0.000000 14 C 2.477692 3.464501 2.725889 0.000000 15 H 3.340797 4.236599 3.717320 1.083746 0.000000 16 H 2.699468 3.762584 2.557161 1.083492 1.754845 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5941775 3.6788044 2.3352003 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 229.3986074907 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.674226703 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= 5.08D-02 4.83D-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= 1.98D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-05 8.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.92D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-10 3.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 2.36D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.003010767 0.000500581 -0.000111285 2 1 -0.000428786 0.000347169 0.000106081 3 6 0.001605095 -0.001431472 0.000504784 4 1 0.000098736 -0.000052965 0.000235940 5 1 0.000172831 -0.000273721 0.000047995 6 6 -0.015369215 0.000662534 0.001839096 7 1 -0.002223404 0.000505989 0.000432588 8 1 -0.001021280 -0.000257970 -0.000024282 9 6 0.003010773 0.000500537 0.000111285 10 1 0.000428791 0.000347163 -0.000106081 11 6 0.015369228 0.000662316 -0.001839096 12 1 0.002223412 0.000505958 -0.000432588 13 1 0.001021276 -0.000257985 0.000024282 14 6 -0.001605119 -0.001431452 -0.000504783 15 1 -0.000098737 -0.000052964 -0.000235940 16 1 -0.000172836 -0.000273719 -0.000047995 ------------------------------------------------------------------- Cartesian Forces: Max 0.015369228 RMS 0.003299178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 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 = 0.006331658 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.08386 # OF POINTS ALONG THE PATH = 56 # 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 -1.428299 -0.027126 -0.289746 2 1 0 -1.890245 0.036624 -1.259326 3 6 0 -0.757192 1.218456 0.222040 4 1 0 -1.235782 2.109548 -0.167481 5 1 0 -0.798487 1.260335 1.304015 6 6 0 -1.333039 -1.192608 0.316300 7 1 0 -1.716800 -2.095807 -0.120683 8 1 0 -0.871946 -1.295153 1.277815 9 6 0 1.428299 -0.027146 0.289746 10 1 0 1.890246 0.036598 1.259326 11 6 0 1.333022 -1.192626 -0.316300 12 1 0 1.716770 -2.095831 0.120683 13 1 0 0.871928 -1.295165 -1.277815 14 6 0 0.757209 1.218446 -0.222040 15 1 0 1.235812 2.109530 0.167481 16 1 0 0.798505 1.260324 -1.304015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.504588 2.207936 0.000000 4 H 2.148810 2.432583 1.083891 0.000000 5 H 2.143430 3.043044 1.083572 1.754334 0.000000 6 C 1.317086 2.074630 2.480668 3.338822 2.697824 7 H 2.095533 2.423604 3.467369 4.233034 3.759887 8 H 2.091571 3.040994 2.728747 3.716617 2.556678 9 C 2.914784 3.662844 2.516442 3.445554 2.764945 10 H 3.662844 4.542655 3.079233 4.013098 2.954456 11 C 2.997331 3.576284 3.236066 4.186318 3.631222 12 H 3.786748 4.411616 4.137060 5.146437 4.357826 13 H 2.806287 3.066529 3.349908 4.155400 3.998338 14 C 2.516442 3.079233 1.578168 2.183816 2.179630 15 H 3.445554 4.013098 2.183816 2.494189 2.480164 16 H 2.764945 2.954457 2.179630 2.480164 3.058136 6 7 8 9 10 6 C 0.000000 7 H 1.074242 0.000000 8 H 1.071276 1.819511 0.000000 9 C 2.997331 3.786748 2.806287 0.000000 10 H 3.576284 4.411616 3.066529 1.075892 0.000000 11 C 2.740085 3.186756 2.722792 1.317086 2.074630 12 H 3.186756 3.442043 2.946437 2.095533 2.423604 13 H 2.722792 2.946437 3.093919 2.091571 3.040994 14 C 3.236066 4.137060 3.349908 1.504588 2.207936 15 H 4.186318 5.146437 4.155400 2.148810 2.432583 16 H 3.631222 4.357826 3.998338 2.143430 3.043044 11 12 13 14 15 11 C 0.000000 12 H 1.074242 0.000000 13 H 1.071276 1.819511 0.000000 14 C 2.480668 3.467369 2.728747 0.000000 15 H 3.338822 4.233034 3.716617 1.083891 0.000000 16 H 2.697824 3.759887 2.556678 1.083572 1.754335 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6062800 3.6096492 2.3110408 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 228.8543242746 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000120 0.000000 Rot= 1.000000 0.000000 -0.000108 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.676440256 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= 5.05D-02 4.64D-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= 1.94D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-08 3.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-10 3.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-12 2.29D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 -0.003137365 0.000521302 0.000012403 2 1 -0.000372800 0.000318649 0.000083332 3 6 0.001129409 -0.001469278 0.000693047 4 1 0.000083149 -0.000046857 0.000253060 5 1 0.000162915 -0.000275376 0.000062588 6 6 -0.013512275 0.000705007 0.001378165 7 1 -0.001888515 0.000468593 0.000329614 8 1 -0.000973118 -0.000221908 -0.000004640 9 6 0.003137371 0.000521257 -0.000012404 10 1 0.000372804 0.000318644 -0.000083332 11 6 0.013512289 0.000704815 -0.001378165 12 1 0.001888522 0.000468567 -0.000329614 13 1 0.000973115 -0.000221922 0.000004640 14 6 -0.001129433 -0.001469264 -0.000693046 15 1 -0.000083149 -0.000046856 -0.000253060 16 1 -0.000162920 -0.000275373 -0.000062588 ------------------------------------------------------------------- Cartesian Forces: Max 0.013512289 RMS 0.002917801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 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 = 0.006340520 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.39813 # OF POINTS ALONG THE PATH = 57 # 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 -1.435215 -0.025699 -0.289699 2 1 0 -1.899604 0.044621 -1.257708 3 6 0 -0.754940 1.215173 0.223751 4 1 0 -1.233734 2.108571 -0.160585 5 1 0 -0.794234 1.252972 1.306023 6 6 0 -1.361281 -1.191005 0.319123 7 1 0 -1.764427 -2.087209 -0.114638 8 1 0 -0.896343 -1.300370 1.278287 9 6 0 1.435215 -0.025719 0.289699 10 1 0 1.899605 0.044594 1.257708 11 6 0 1.361264 -1.191024 -0.319123 12 1 0 1.764398 -2.087234 0.114638 13 1 0 0.896325 -1.300383 -1.278287 14 6 0 0.754957 1.215162 -0.223751 15 1 0 1.233764 2.108554 0.160586 16 1 0 0.794252 1.252961 -1.306023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075938 0.000000 3 C 1.505380 2.207979 0.000000 4 H 2.147644 2.430422 1.084029 0.000000 5 H 2.142939 3.042149 1.083645 1.753895 0.000000 6 C 1.316841 2.074358 2.483231 3.336704 2.696023 7 H 2.094958 2.422722 3.469769 4.229459 3.757175 8 H 2.091351 3.040856 2.731300 3.715517 2.555534 9 C 2.928322 3.677015 2.518122 3.446918 2.763767 10 H 3.677015 4.556458 3.079924 4.011156 2.952843 11 C 3.029710 3.611236 3.250049 4.200772 3.641483 12 H 3.827654 4.455676 4.155100 5.164235 4.372982 13 H 2.835172 3.102689 3.363155 4.172215 4.007028 14 C 2.518122 3.079924 1.574816 2.181069 2.177529 15 H 3.446918 4.011156 2.181069 2.488312 2.481295 16 H 2.763767 2.952843 2.177529 2.481295 3.057134 6 7 8 9 10 6 C 0.000000 7 H 1.074177 0.000000 8 H 1.071505 1.820144 0.000000 9 C 3.029710 3.827654 2.835173 0.000000 10 H 3.611236 4.455677 3.102689 1.075938 0.000000 11 C 2.796357 3.258053 2.767755 1.316841 2.074358 12 H 3.258053 3.536266 3.008784 2.094958 2.422722 13 H 2.767755 3.008784 3.122456 2.091351 3.040856 14 C 3.250049 4.155100 3.363155 1.505380 2.207979 15 H 4.200772 5.164235 4.172215 2.147644 2.430422 16 H 3.641483 4.372983 4.007028 2.142939 3.042149 11 12 13 14 15 11 C 0.000000 12 H 1.074177 0.000000 13 H 1.071505 1.820144 0.000000 14 C 2.483231 3.469769 2.731300 0.000000 15 H 3.336704 4.229459 3.715517 1.084029 0.000000 16 H 2.696023 3.757175 2.555534 1.083645 1.753895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6203459 3.5401979 2.2866644 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 228.3049316330 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000124 0.000000 Rot= 1.000000 0.000000 -0.000091 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.678391581 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= 5.02D-02 4.47D-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= 1.91D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-08 3.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-10 3.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-12 2.22D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 -0.003075118 0.000532318 0.000097727 2 1 -0.000315079 0.000292682 0.000064375 3 6 0.000867507 -0.001470466 0.000833217 4 1 0.000076426 -0.000042878 0.000267976 5 1 0.000162861 -0.000275754 0.000072090 6 6 -0.011858811 0.000727073 0.001008667 7 1 -0.001600438 0.000426396 0.000242440 8 1 -0.000913029 -0.000189252 0.000006816 9 6 0.003075124 0.000532273 -0.000097727 10 1 0.000315083 0.000292677 -0.000064375 11 6 0.011858824 0.000726905 -0.001008667 12 1 0.001600445 0.000426374 -0.000242440 13 1 0.000913026 -0.000189265 -0.000006816 14 6 -0.000867529 -0.001470455 -0.000833216 15 1 -0.000076427 -0.000042877 -0.000267976 16 1 -0.000162865 -0.000275752 -0.000072090 ------------------------------------------------------------------- Cartesian Forces: Max 0.011858824 RMS 0.002578627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 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 = 0.006285247 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.71243 # OF POINTS ALONG THE PATH = 58 # 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 -1.442732 -0.024073 -0.289475 2 1 0 -1.908445 0.052979 -1.256390 3 6 0 -0.752899 1.211480 0.226010 4 1 0 -1.231610 2.107627 -0.152363 5 1 0 -0.789320 1.244632 1.308602 6 6 0 -1.389392 -1.189189 0.321484 7 1 0 -1.810356 -2.078242 -0.109903 8 1 0 -0.922244 -1.305440 1.279022 9 6 0 1.442731 -0.024093 0.289475 10 1 0 1.908446 0.052952 1.256390 11 6 0 1.389376 -1.189209 -0.321484 12 1 0 1.810327 -2.078267 0.109903 13 1 0 0.922225 -1.305453 -1.279022 14 6 0 0.752915 1.211470 -0.226010 15 1 0 1.231639 2.107610 0.152363 16 1 0 0.789338 1.244621 -1.308602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.506050 2.207923 0.000000 4 H 2.146512 2.428695 1.084163 0.000000 5 H 2.142524 3.041655 1.083712 1.753511 0.000000 6 C 1.316667 2.074146 2.485448 3.334430 2.694064 7 H 2.094518 2.422015 3.471790 4.225902 3.754486 8 H 2.091171 3.040758 2.733569 3.713973 2.553706 9 C 2.942971 3.691345 2.520210 3.448413 2.762306 10 H 3.691345 4.569762 3.080036 4.008270 2.949707 11 C 3.062581 3.645916 3.263801 4.215127 3.650682 12 H 3.868024 4.498693 4.172055 5.181107 4.385967 13 H 2.866036 3.139832 3.377294 4.190165 4.015984 14 C 2.520210 3.080036 1.572195 2.178730 2.175920 15 H 3.448413 4.008270 2.178730 2.482027 2.483122 16 H 2.762307 2.949707 2.175920 2.483122 3.056456 6 7 8 9 10 6 C 0.000000 7 H 1.074113 0.000000 8 H 1.071738 1.820736 0.000000 9 C 3.062581 3.868024 2.866036 0.000000 10 H 3.645916 4.498693 3.139832 1.075988 0.000000 11 C 2.852185 3.327677 2.814021 1.316667 2.074146 12 H 3.327677 3.627349 3.071000 2.094518 2.422015 13 H 2.814021 3.071000 3.153673 2.091171 3.040758 14 C 3.263801 4.172055 3.377294 1.506050 2.207923 15 H 4.215127 5.181108 4.190165 2.146512 2.428695 16 H 3.650682 4.385967 4.015984 2.142524 3.041655 11 12 13 14 15 11 C 0.000000 12 H 1.074113 0.000000 13 H 1.071738 1.820736 0.000000 14 C 2.485448 3.471790 2.733569 0.000000 15 H 3.334430 4.225902 3.713973 1.084163 0.000000 16 H 2.694064 3.754486 2.553706 1.083712 1.753511 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6362672 3.4713914 2.2624072 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 227.7609173451 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000121 0.000000 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.680110665 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= 5.00D-02 4.33D-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= 1.87D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-05 8.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.61D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-10 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-12 2.15D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -0.002884482 0.000530445 0.000157251 2 1 -0.000256469 0.000267951 0.000048345 3 6 0.000713331 -0.001438642 0.000945174 4 1 0.000071694 -0.000040902 0.000281211 5 1 0.000166445 -0.000275010 0.000077929 6 6 -0.010392200 0.000732456 0.000715060 7 1 -0.001355449 0.000384665 0.000170164 8 1 -0.000849029 -0.000160856 0.000013437 9 6 0.002884489 0.000530403 -0.000157252 10 1 0.000256473 0.000267947 -0.000048345 11 6 0.010392212 0.000732309 -0.000715061 12 1 0.001355455 0.000384646 -0.000170164 13 1 0.000849027 -0.000160868 -0.000013437 14 6 -0.000713353 -0.001438633 -0.000945173 15 1 -0.000071694 -0.000040901 -0.000281211 16 1 -0.000166449 -0.000275008 -0.000077929 ------------------------------------------------------------------- Cartesian Forces: Max 0.010392212 RMS 0.002275230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 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 = 0.006254913 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.02673 # OF POINTS ALONG THE PATH = 59 # 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 -1.450599 -0.022251 -0.289086 2 1 0 -1.916474 0.061684 -1.255409 3 6 0 -0.750932 1.207411 0.228863 4 1 0 -1.229415 2.106700 -0.142655 5 1 0 -0.783578 1.235230 1.311789 6 6 0 -1.417358 -1.187170 0.323404 7 1 0 -1.854646 -2.068958 -0.106500 8 1 0 -0.949547 -1.310373 1.280010 9 6 0 1.450599 -0.022271 0.289086 10 1 0 1.916475 0.061658 1.255409 11 6 0 1.417341 -1.187190 -0.323404 12 1 0 1.854617 -2.068984 0.106500 13 1 0 0.949528 -1.310386 -1.280010 14 6 0 0.750949 1.207401 -0.228863 15 1 0 1.229444 2.106683 0.142655 16 1 0 0.783595 1.235219 -1.311789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.506610 2.207768 0.000000 4 H 2.145413 2.427419 1.084293 0.000000 5 H 2.142190 3.041573 1.083775 1.753179 0.000000 6 C 1.316543 2.073983 2.487384 3.331984 2.691952 7 H 2.094183 2.421456 3.473506 4.222362 3.751851 8 H 2.091022 3.040697 2.735616 3.711966 2.551206 9 C 2.958248 3.705360 2.522396 3.449839 2.760213 10 H 3.705360 4.582107 3.079222 4.004173 2.944611 11 C 3.095697 3.680033 3.277274 4.229385 3.658691 12 H 3.907692 4.540448 4.187914 5.197083 4.396661 13 H 2.898591 3.177602 3.392280 4.209257 4.025076 14 C 2.522396 3.079222 1.570083 2.176698 2.174662 15 H 3.449839 4.004173 2.176698 2.475356 2.485671 16 H 2.760213 2.944611 2.174662 2.485671 3.056009 6 7 8 9 10 6 C 0.000000 7 H 1.074052 0.000000 8 H 1.071970 1.821281 0.000000 9 C 3.095697 3.907692 2.898591 0.000000 10 H 3.680033 4.540448 3.177602 1.076041 0.000000 11 C 2.907555 3.395654 2.861515 1.316543 2.073983 12 H 3.395654 3.715374 3.133042 2.094183 2.421456 13 H 2.861515 3.133042 3.187504 2.091022 3.040697 14 C 3.277274 4.187914 3.392280 1.506610 2.207768 15 H 4.229385 5.197083 4.209257 2.145413 2.427419 16 H 3.658691 4.396661 4.025076 2.142190 3.041573 11 12 13 14 15 11 C 0.000000 12 H 1.074052 0.000000 13 H 1.071970 1.821281 0.000000 14 C 2.487384 3.473506 2.735616 0.000000 15 H 3.331984 4.222362 3.711966 1.084293 0.000000 16 H 2.691952 3.751851 2.551206 1.083775 1.753179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6538983 3.4038842 2.2385114 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 227.2291792513 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.681624127 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= 4.98D-02 4.33D-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= 1.84D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-08 3.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-10 3.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.09D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.52D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -0.002617190 0.000515190 0.000199969 2 1 -0.000198801 0.000243655 0.000034935 3 6 0.000617289 -0.001379993 0.001033247 4 1 0.000067194 -0.000040744 0.000291923 5 1 0.000170463 -0.000272522 0.000080176 6 6 -0.009095354 0.000725353 0.000484408 7 1 -0.001147718 0.000345392 0.000111032 8 1 -0.000785586 -0.000136239 0.000017032 9 6 0.002617197 0.000515152 -0.000199970 10 1 0.000198804 0.000243652 -0.000034935 11 6 0.009095366 0.000725225 -0.000484408 12 1 0.001147723 0.000345377 -0.000111032 13 1 0.000785585 -0.000136251 -0.000017032 14 6 -0.000617310 -0.001379985 -0.001033246 15 1 -0.000067195 -0.000040743 -0.000291923 16 1 -0.000170467 -0.000272520 -0.000080176 ------------------------------------------------------------------- Cartesian Forces: Max 0.009095366 RMS 0.002003960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 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 = 0.006311864 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.34103 # OF POINTS ALONG THE PATH = 60 # 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 -1.458596 -0.020249 -0.288538 2 1 0 -1.923404 0.070694 -1.254802 3 6 0 -0.748952 1.203002 0.232345 4 1 0 -1.227179 2.105774 -0.131338 5 1 0 -0.776894 1.224709 1.315603 6 6 0 -1.445162 -1.184958 0.324912 7 1 0 -1.897363 -2.059392 -0.104437 8 1 0 -0.978207 -1.315175 1.281262 9 6 0 1.458596 -0.020269 0.288538 10 1 0 1.923405 0.070667 1.254802 11 6 0 1.445145 -1.184978 -0.324912 12 1 0 1.897334 -2.059418 0.104437 13 1 0 0.978188 -1.315189 -1.281262 14 6 0 0.748969 1.202991 -0.232345 15 1 0 1.227208 2.105757 0.131339 16 1 0 0.776911 1.224698 -1.315603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076096 0.000000 3 C 1.507069 2.207502 0.000000 4 H 2.144350 2.426613 1.084419 0.000000 5 H 2.141940 3.041911 1.083836 1.752904 0.000000 6 C 1.316454 2.073855 2.489102 3.329354 2.689711 7 H 2.093923 2.421009 3.474979 4.218824 3.749304 8 H 2.090905 3.040667 2.737517 3.709491 2.548081 9 C 2.973723 3.718615 2.524444 3.451050 2.757218 10 H 3.718615 4.593044 3.077188 3.998653 2.937196 11 C 3.128839 3.713291 3.290448 4.243564 3.665425 12 H 3.946506 4.580715 4.202686 5.212197 4.404987 13 H 2.932625 3.215681 3.408123 4.229534 4.034242 14 C 2.524444 3.077188 1.568344 2.174943 2.173677 15 H 3.451050 3.998653 2.174943 2.468404 2.489007 16 H 2.757218 2.937196 2.173677 2.489007 3.055742 6 7 8 9 10 6 C 0.000000 7 H 1.073993 0.000000 8 H 1.072198 1.821777 0.000000 9 C 3.128839 3.946506 2.932625 0.000000 10 H 3.713291 4.580715 3.215681 1.076096 0.000000 11 C 2.962456 3.462018 2.910220 1.316454 2.073855 12 H 3.462018 3.800441 3.194926 2.093923 2.421009 13 H 2.910220 3.194926 3.223975 2.090905 3.040667 14 C 3.290448 4.202686 3.408123 1.507069 2.207502 15 H 4.243564 5.212197 4.229534 2.144350 2.426613 16 H 3.665425 4.404987 4.034242 2.141940 3.041911 11 12 13 14 15 11 C 0.000000 12 H 1.073993 0.000000 13 H 1.072198 1.821777 0.000000 14 C 2.489102 3.474979 2.737517 0.000000 15 H 3.329354 4.218824 3.709491 1.084419 0.000000 16 H 2.689711 3.749304 2.548081 1.083836 1.752904 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730840 3.3381413 2.2151577 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 226.7144831494 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000095 0.000000 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.682955873 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= 4.96D-02 4.34D-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= 1.81D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-08 3.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.03D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.002313468 0.000487678 0.000231241 2 1 -0.000144302 0.000219460 0.000024316 3 6 0.000554121 -0.001302050 0.001095757 4 1 0.000063014 -0.000042276 0.000298835 5 1 0.000173024 -0.000267604 0.000078528 6 6 -0.007951276 0.000710077 0.000306420 7 1 -0.000971726 0.000309331 0.000063567 8 1 -0.000724722 -0.000114535 0.000018340 9 6 0.002313474 0.000487645 -0.000231241 10 1 0.000144305 0.000219458 -0.000024316 11 6 0.007951288 0.000709965 -0.000306420 12 1 0.000971731 0.000309317 -0.000063567 13 1 0.000724720 -0.000114545 -0.000018340 14 6 -0.000554140 -0.001302043 -0.001095756 15 1 -0.000063015 -0.000042276 -0.000298834 16 1 -0.000173028 -0.000267602 -0.000078528 ------------------------------------------------------------------- Cartesian Forces: Max 0.007951288 RMS 0.001762130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 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 = 0.006524092 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.65533 # OF POINTS ALONG THE PATH = 61 # 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 -1.466538 -0.018088 -0.287832 2 1 0 -1.928994 0.079940 -1.254597 3 6 0 -0.746896 1.198289 0.236475 4 1 0 -1.224930 2.104824 -0.118359 5 1 0 -0.769210 1.213054 1.320038 6 6 0 -1.472787 -1.182558 0.326041 7 1 0 -1.938569 -2.049571 -0.103701 8 1 0 -1.008192 -1.319836 1.282801 9 6 0 1.466538 -0.018108 0.287832 10 1 0 1.928995 0.079914 1.254597 11 6 0 1.472771 -1.182578 -0.326041 12 1 0 1.938541 -2.049598 0.103701 13 1 0 1.008173 -1.319850 -1.282801 14 6 0 0.746912 1.198279 -0.236475 15 1 0 1.224960 2.104807 0.118359 16 1 0 0.769227 1.213044 -1.320038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.507433 2.207115 0.000000 4 H 2.143327 2.426293 1.084541 0.000000 5 H 2.141780 3.042662 1.083894 1.752689 0.000000 6 C 1.316385 2.073751 2.490657 3.326530 2.687379 7 H 2.093714 2.420635 3.476262 4.215269 3.746886 8 H 2.090818 3.040665 2.739349 3.706551 2.544412 9 C 2.989034 3.730729 2.526173 3.451932 2.753140 10 H 3.730729 4.602187 3.073715 3.991555 2.927217 11 C 3.161809 3.745420 3.303313 4.257668 3.670846 12 H 3.984331 4.619278 4.216392 5.226478 4.410928 13 H 2.967953 3.253792 3.424835 4.251008 4.043448 14 C 2.526173 3.073715 1.566889 2.173462 2.172919 15 H 3.451932 3.991555 2.173462 2.461300 2.493184 16 H 2.753140 2.927217 2.172919 2.493184 3.055616 6 7 8 9 10 6 C 0.000000 7 H 1.073938 0.000000 8 H 1.072419 1.822224 0.000000 9 C 3.161809 3.984331 2.967954 0.000000 10 H 3.745420 4.619278 3.253792 1.076155 0.000000 11 C 3.016873 3.526805 2.960133 1.316385 2.073751 12 H 3.526805 3.882653 3.256695 2.093714 2.420635 13 H 2.960133 3.256695 3.263134 2.090818 3.040665 14 C 3.303313 4.216392 3.424835 1.507433 2.207115 15 H 4.257668 5.226478 4.251008 2.143327 2.426293 16 H 3.670846 4.410928 4.043448 2.141780 3.042662 11 12 13 14 15 11 C 0.000000 12 H 1.073938 0.000000 13 H 1.072419 1.822224 0.000000 14 C 2.490657 3.476262 2.739349 0.000000 15 H 3.326530 4.215269 3.706551 1.084541 0.000000 16 H 2.687379 3.746886 2.544412 1.083894 1.752689 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936852 3.2744808 2.1924791 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 226.2201895187 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000073 0.000000 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.684127344 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= 4.94D-02 4.35D-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= 1.77D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 8.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-08 3.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-10 3.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 1.97D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -0.002003177 0.000449564 0.000253631 2 1 -0.000095121 0.000195305 0.000016812 3 6 0.000509076 -0.001211845 0.001129433 4 1 0.000059601 -0.000045330 0.000300730 5 1 0.000172863 -0.000259727 0.000072813 6 6 -0.006943620 0.000690222 0.000173024 7 1 -0.000822755 0.000276798 0.000026751 8 1 -0.000666962 -0.000094917 0.000017556 9 6 0.002003183 0.000449535 -0.000253632 10 1 0.000095124 0.000195303 -0.000016811 11 6 0.006943630 0.000690124 -0.000173024 12 1 0.000822759 0.000276787 -0.000026751 13 1 0.000666961 -0.000094927 -0.000017556 14 6 -0.000509094 -0.001211838 -0.001129433 15 1 -0.000059602 -0.000045330 -0.000300730 16 1 -0.000172867 -0.000259724 -0.000072813 ------------------------------------------------------------------- Cartesian Forces: Max 0.006943630 RMS 0.001547273 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 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 = 0.006986307 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.96963 # OF POINTS ALONG THE PATH = 62 # 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 -1.474281 -0.015798 -0.286968 2 1 0 -1.933083 0.089333 -1.254797 3 6 0 -0.744724 1.193309 0.241232 4 1 0 -1.222679 2.103817 -0.103753 5 1 0 -0.760532 1.200303 1.325043 6 6 0 -1.500219 -1.179969 0.326836 7 1 0 -1.978341 -2.039512 -0.104228 8 1 0 -1.039455 -1.324325 1.284643 9 6 0 1.474281 -0.015818 0.286968 10 1 0 1.933084 0.089306 1.254797 11 6 0 1.500203 -1.179990 -0.326836 12 1 0 1.978313 -2.039540 0.104228 13 1 0 1.039437 -1.324340 -1.284643 14 6 0 0.744741 1.193299 -0.241232 15 1 0 1.222709 2.103800 0.103753 16 1 0 0.760549 1.200293 -1.325043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.507709 2.206595 0.000000 4 H 2.142344 2.426463 1.084657 0.000000 5 H 2.141709 3.043798 1.083948 1.752534 0.000000 6 C 1.316329 2.073659 2.492097 3.323505 2.685004 7 H 2.093536 2.420297 3.477397 4.211675 3.744633 8 H 2.090761 3.040684 2.741178 3.703158 2.540311 9 C 3.003901 3.741420 2.527462 3.452407 2.747897 10 H 3.741420 4.609263 3.068679 3.982808 2.914587 11 C 3.194446 3.776207 3.315862 4.271679 3.674972 12 H 4.021066 4.655971 4.229067 5.239944 4.414549 13 H 3.004399 3.291691 3.442394 4.273632 4.052675 14 C 2.527462 3.068679 1.565655 2.172254 2.172352 15 H 3.452407 3.982808 2.172254 2.454176 2.498219 16 H 2.747897 2.914587 2.172352 2.498219 3.055592 6 7 8 9 10 6 C 0.000000 7 H 1.073887 0.000000 8 H 1.072631 1.822626 0.000000 9 C 3.194446 4.021066 3.004399 0.000000 10 H 3.776207 4.655971 3.291691 1.076218 0.000000 11 C 3.070802 3.590070 3.011239 1.316329 2.073659 12 H 3.590070 3.962141 3.318408 2.093536 2.420297 13 H 3.011239 3.318408 3.305000 2.090761 3.040684 14 C 3.315863 4.229067 3.442394 1.507709 2.206595 15 H 4.271679 5.239944 4.273632 2.142344 2.426463 16 H 3.674972 4.414549 4.052675 2.141709 3.043798 11 12 13 14 15 11 C 0.000000 12 H 1.073887 0.000000 13 H 1.072631 1.822626 0.000000 14 C 2.492097 3.477397 2.741178 0.000000 15 H 3.323505 4.211675 3.703158 1.084657 0.000000 16 H 2.685004 3.744633 2.540311 1.083948 1.752534 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7155961 3.2130858 2.1705608 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 225.7484362726 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000049 0.000000 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.685157518 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= 4.93D-02 4.36D-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 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-05 8.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-08 3.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-10 3.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-12 1.91D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.54D-15 1.01D-08. 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 -0.001707424 0.000402566 0.000268046 2 1 -0.000052983 0.000171267 0.000012593 3 6 0.000472581 -0.001115031 0.001131471 4 1 0.000057226 -0.000049573 0.000296652 5 1 0.000169136 -0.000248546 0.000063252 6 6 -0.006056904 0.000668261 0.000077749 7 1 -0.000696785 0.000247882 -0.000000186 8 1 -0.000612041 -0.000076766 0.000014775 9 6 0.001707429 0.000402541 -0.000268046 10 1 0.000052985 0.000171266 -0.000012593 11 6 0.006056914 0.000668176 -0.000077749 12 1 0.000696789 0.000247873 0.000000186 13 1 0.000612040 -0.000076775 -0.000014775 14 6 -0.000472597 -0.001115025 -0.001131471 15 1 -0.000057226 -0.000049572 -0.000296652 16 1 -0.000169140 -0.000248543 -0.000063252 ------------------------------------------------------------------- Cartesian Forces: Max 0.006056914 RMS 0.001356817 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 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 = 0.007809855 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.28394 # OF POINTS ALONG THE PATH = 63 # 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 -1.481729 -0.013417 -0.285953 2 1 0 -1.935614 0.098761 -1.255381 3 6 0 -0.742418 1.188093 0.246558 4 1 0 -1.220418 2.102713 -0.087668 5 1 0 -0.750942 1.186550 1.330523 6 6 0 -1.527451 -1.177183 0.327355 7 1 0 -2.016784 -2.029228 -0.105896 8 1 0 -1.071920 -1.328585 1.286800 9 6 0 1.481729 -0.013437 0.285953 10 1 0 1.935615 0.098734 1.255381 11 6 0 1.527435 -1.177205 -0.327355 12 1 0 2.016755 -2.029256 0.105896 13 1 0 1.071901 -1.328600 -1.286800 14 6 0 0.742435 1.188082 -0.246558 15 1 0 1.220447 2.102696 0.087669 16 1 0 0.750958 1.186540 -1.330523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.507903 2.205942 0.000000 4 H 2.141403 2.427114 1.084768 0.000000 5 H 2.141720 3.045264 1.084000 1.752435 0.000000 6 C 1.316279 2.073568 2.493458 3.320276 2.682639 7 H 2.093370 2.419967 3.478416 4.208024 3.742577 8 H 2.090732 3.040718 2.743053 3.699328 2.535911 9 C 3.018138 3.750537 2.528252 3.452431 2.741517 10 H 3.750537 4.614146 3.062073 3.972438 2.899410 11 C 3.226636 3.805525 3.328098 4.285558 3.677893 12 H 4.056667 4.690709 4.240773 5.252611 4.416024 13 H 3.041781 3.329188 3.460735 4.297273 4.061911 14 C 2.528252 3.062073 1.564594 2.171310 2.171949 15 H 3.452431 3.972438 2.171310 2.447154 2.504074 16 H 2.741517 2.899410 2.171949 2.504074 3.055629 6 7 8 9 10 6 C 0.000000 7 H 1.073840 0.000000 8 H 1.072831 1.822984 0.000000 9 C 3.226636 4.056667 3.041781 0.000000 10 H 3.805525 4.690709 3.329188 1.076284 0.000000 11 C 3.124255 3.651913 3.063504 1.316279 2.073568 12 H 3.651913 4.039096 3.380146 2.093370 2.419967 13 H 3.063504 3.380146 3.349535 2.090732 3.040718 14 C 3.328099 4.240773 3.460735 1.507903 2.205942 15 H 4.285558 5.252611 4.297273 2.141403 2.427114 16 H 3.677893 4.416024 4.061911 2.141720 3.045264 11 12 13 14 15 11 C 0.000000 12 H 1.073840 0.000000 13 H 1.072831 1.822984 0.000000 14 C 2.493458 3.478416 2.743053 0.000000 15 H 3.320277 4.208024 3.699328 1.084768 0.000000 16 H 2.682639 3.742577 2.535911 1.084000 1.752435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7387550 3.1540020 2.1494343 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 225.3000466035 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000024 0.000000 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.686062822 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= 4.91D-02 4.37D-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= 1.70D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-08 3.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-10 3.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-12 1.85D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-15 9.68D-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 -0.001439750 0.000348372 0.000274679 2 1 -0.000018991 0.000147487 0.000011473 3 6 0.000438195 -0.001015753 0.001100658 4 1 0.000055833 -0.000054454 0.000286025 5 1 0.000161400 -0.000233923 0.000050580 6 6 -0.005276451 0.000645573 0.000015126 7 1 -0.000590320 0.000222449 -0.000018041 8 1 -0.000559363 -0.000059701 0.000010283 9 6 0.001439754 0.000348352 -0.000274679 10 1 0.000018993 0.000147487 -0.000011473 11 6 0.005276461 0.000645499 -0.000015126 12 1 0.000590323 0.000222441 0.000018041 13 1 0.000559362 -0.000059709 -0.000010283 14 6 -0.000438209 -0.001015747 -0.001100658 15 1 -0.000055834 -0.000054453 -0.000286025 16 1 -0.000161403 -0.000233921 -0.000050580 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276461 RMS 0.001187981 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000292 at pt 69 Maximum DWI gradient std dev = 0.009079078 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.59825 # OF POINTS ALONG THE PATH = 64 # 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 -1.488839 -0.010991 -0.284798 2 1 0 -1.936639 0.108097 -1.256306 3 6 0 -0.739982 1.182669 0.252349 4 1 0 -1.218121 2.101465 -0.070362 5 1 0 -0.740596 1.171947 1.336343 6 6 0 -1.554492 -1.174188 0.327673 7 1 0 -2.054043 -2.018720 -0.108512 8 1 0 -1.105483 -1.332536 1.289276 9 6 0 1.488839 -0.011012 0.284798 10 1 0 1.936641 0.108070 1.256306 11 6 0 1.554476 -1.174210 -0.327673 12 1 0 2.054015 -2.018749 0.108512 13 1 0 1.105464 -1.332552 -1.289276 14 6 0 0.739998 1.182658 -0.252349 15 1 0 1.218150 2.101448 0.070362 16 1 0 0.740613 1.171937 -1.336343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076353 0.000000 3 C 1.508024 2.205161 0.000000 4 H 2.140500 2.428220 1.084872 0.000000 5 H 2.141800 3.046986 1.084047 1.752384 0.000000 6 C 1.316229 2.073470 2.494769 3.316848 2.680335 7 H 2.093205 2.419620 3.479349 4.204301 3.740736 8 H 2.090730 3.040762 2.745007 3.695087 2.531363 9 C 3.031666 3.758069 2.528550 3.452003 2.734139 10 H 3.758069 4.616873 3.054014 3.960580 2.881985 11 C 3.258325 3.833347 3.340035 4.299250 3.679776 12 H 4.091161 4.723507 4.251609 5.264507 4.415650 13 H 3.079920 3.366147 3.479743 4.321721 4.071158 14 C 2.528550 3.054014 1.563669 2.170612 2.171685 15 H 3.452003 3.960580 2.170612 2.440332 2.510651 16 H 2.734139 2.881985 2.171685 2.510651 3.055688 6 7 8 9 10 6 C 0.000000 7 H 1.073798 0.000000 8 H 1.073017 1.823301 0.000000 9 C 3.258325 4.091161 3.079920 0.000000 10 H 3.833347 4.723507 3.366147 1.076352 0.000000 11 C 3.177288 3.712498 3.116885 1.316229 2.073470 12 H 3.712498 4.113787 3.442022 2.093205 2.419620 13 H 3.116885 3.442022 3.396648 2.090730 3.040762 14 C 3.340035 4.251609 3.479743 1.508024 2.205161 15 H 4.299250 5.264507 4.321721 2.140500 2.428220 16 H 3.679777 4.415650 4.071158 2.141800 3.046986 11 12 13 14 15 11 C 0.000000 12 H 1.073798 0.000000 13 H 1.073017 1.823301 0.000000 14 C 2.494769 3.479349 2.745007 0.000000 15 H 3.316848 4.204301 3.695087 1.084872 0.000000 16 H 2.680335 3.740736 2.531363 1.084047 1.752384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7631487 3.0971382 2.1290723 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 224.8744062758 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.686857114 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= 4.89D-02 4.39D-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= 1.66D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 7.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-08 3.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-10 2.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 1.79D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-15 9.33D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -0.001207089 0.000288591 0.000273622 2 1 0.000006552 0.000124117 0.000012827 3 6 0.000401710 -0.000916858 0.001038112 4 1 0.000055062 -0.000059216 0.000268759 5 1 0.000149644 -0.000215963 0.000036005 6 6 -0.004588346 0.000622769 -0.000019779 7 1 -0.000500184 0.000200116 -0.000027852 8 1 -0.000508400 -0.000043512 0.000004678 9 6 0.001207092 0.000288574 -0.000273622 10 1 -0.000006550 0.000124117 -0.000012826 11 6 0.004588356 0.000622705 0.000019779 12 1 0.000500187 0.000200109 0.000027852 13 1 0.000508399 -0.000043519 -0.000004678 14 6 -0.000401723 -0.000916853 -0.001038112 15 1 -0.000055062 -0.000059215 -0.000268759 16 1 -0.000149647 -0.000215961 -0.000036005 ------------------------------------------------------------------- Cartesian Forces: Max 0.004588356 RMS 0.001037869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 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 = 0.010817966 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.91256 # OF POINTS ALONG THE PATH = 65 # 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 -1.495613 -0.008575 -0.283524 2 1 0 -1.936302 0.117194 -1.257517 3 6 0 -0.737438 1.177060 0.258465 4 1 0 -1.215755 2.100023 -0.052190 5 1 0 -0.729723 1.156695 1.342335 6 6 0 -1.581377 -1.170961 0.327885 7 1 0 -2.090307 -2.007987 -0.111820 8 1 0 -1.140030 -1.336074 1.292086 9 6 0 1.495613 -0.008596 0.283524 10 1 0 1.936303 0.117167 1.257517 11 6 0 1.581360 -1.170984 -0.327885 12 1 0 2.090279 -2.008016 0.111820 13 1 0 1.140011 -1.336090 -1.292086 14 6 0 0.737454 1.177050 -0.258465 15 1 0 1.215784 2.100006 0.052190 16 1 0 0.729739 1.156685 -1.342335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.508083 2.204267 0.000000 4 H 2.139631 2.429736 1.084968 0.000000 5 H 2.141929 3.048873 1.084088 1.752368 0.000000 6 C 1.316176 2.073359 2.496048 3.313228 2.678135 7 H 2.093034 2.419243 3.480214 4.200494 3.739113 8 H 2.090752 3.040808 2.747052 3.690471 2.526812 9 C 3.044500 3.764130 2.528423 3.451158 2.726005 10 H 3.764130 4.617626 3.044728 3.947470 2.862780 11 C 3.289518 3.859736 3.351707 4.312696 3.680874 12 H 4.124644 4.754467 4.261713 5.275675 4.413839 13 H 3.118655 3.402489 3.499278 4.346706 4.080448 14 C 2.528423 3.044728 1.562858 2.170128 2.171539 15 H 3.451158 3.947470 2.170128 2.433778 2.517798 16 H 2.726005 2.862780 2.171539 2.517798 3.055728 6 7 8 9 10 6 C 0.000000 7 H 1.073761 0.000000 8 H 1.073188 1.823580 0.000000 9 C 3.289518 4.124644 3.118655 0.000000 10 H 3.859736 4.754467 3.402489 1.076423 0.000000 11 C 3.230007 3.772055 3.171360 1.316176 2.073359 12 H 3.772055 4.186563 3.504202 2.093034 2.419243 13 H 3.171360 3.504201 3.446234 2.090752 3.040808 14 C 3.351707 4.261713 3.499278 1.508083 2.204267 15 H 4.312696 5.275675 4.346706 2.139631 2.429736 16 H 3.680874 4.413839 4.080448 2.141929 3.048873 11 12 13 14 15 11 C 0.000000 12 H 1.073761 0.000000 13 H 1.073188 1.823580 0.000000 14 C 2.496048 3.480214 2.747052 0.000000 15 H 3.313228 4.200494 3.690471 1.084968 0.000000 16 H 2.678135 3.739113 2.526812 1.084088 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7888103 3.0422820 2.1093919 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 224.4694992729 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000016 0.000000 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.687551848 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= 4.87D-02 4.41D-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 9.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 7.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D-08 3.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-10 2.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-12 1.73D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-15 9.40D-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 -0.001010643 0.000224817 0.000265116 2 1 0.000024064 0.000101298 0.000015742 3 6 0.000360984 -0.000820152 0.000947424 4 1 0.000054318 -0.000063043 0.000245355 5 1 0.000134286 -0.000195098 0.000021039 6 6 -0.003979517 0.000600013 -0.000031675 7 1 -0.000423629 0.000180316 -0.000030902 8 1 -0.000458744 -0.000028115 -0.000001259 9 6 0.001010646 0.000224802 -0.000265116 10 1 -0.000024062 0.000101299 -0.000015742 11 6 0.003979526 0.000599957 0.000031675 12 1 0.000423632 0.000180310 0.000030902 13 1 0.000458743 -0.000028121 0.000001259 14 6 -0.000360996 -0.000820147 -0.000947424 15 1 -0.000054319 -0.000063042 -0.000245355 16 1 -0.000134289 -0.000195096 -0.000021039 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979526 RMS 0.000903680 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 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 = 0.012980494 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.22689 # OF POINTS ALONG THE PATH = 66 # 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 -1.502092 -0.006231 -0.282165 2 1 0 -1.934799 0.125885 -1.258970 3 6 0 -0.734829 1.171287 0.264736 4 1 0 -1.213286 2.098340 -0.033588 5 1 0 -0.718604 1.141034 1.348316 6 6 0 -1.608162 -1.167475 0.328110 7 1 0 -2.125790 -1.997025 -0.115511 8 1 0 -1.175457 -1.339064 1.295265 9 6 0 1.502092 -0.006252 0.282165 10 1 0 1.934801 0.125858 1.258970 11 6 0 1.608146 -1.167498 -0.328110 12 1 0 2.125762 -1.997055 0.115511 13 1 0 1.175439 -1.339080 -1.295265 14 6 0 0.734845 1.171277 -0.264736 15 1 0 1.213315 2.098323 0.033588 16 1 0 0.718620 1.141024 -1.348316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.508092 2.203288 0.000000 4 H 2.138789 2.431609 1.085056 0.000000 5 H 2.142087 3.050836 1.084123 1.752371 0.000000 6 C 1.316121 2.073233 2.497306 3.309427 2.676070 7 H 2.092853 2.418827 3.481029 4.196593 3.737696 8 H 2.090794 3.040854 2.749183 3.685516 2.522383 9 C 3.056729 3.768923 2.527987 3.449969 2.717431 10 H 3.768923 4.616690 3.034526 3.933427 2.842380 11 C 3.320276 3.884816 3.363170 4.325843 3.681506 12 H 4.157265 4.783746 4.271258 5.286183 4.411103 13 H 3.157852 3.438171 3.519186 4.371921 4.089851 14 C 2.527987 3.034526 1.562141 2.169814 2.171490 15 H 3.449969 3.933427 2.169814 2.427531 2.525317 16 H 2.717431 2.842380 2.171490 2.525317 3.055722 6 7 8 9 10 6 C 0.000000 7 H 1.073727 0.000000 8 H 1.073343 1.823824 0.000000 9 C 3.320276 4.157265 3.157852 0.000000 10 H 3.884816 4.783746 3.438171 1.076494 0.000000 11 C 3.282569 3.830873 3.226953 1.316121 2.073233 12 H 3.830873 4.257824 3.566906 2.092853 2.418827 13 H 3.226953 3.566906 3.498222 2.090794 3.040854 14 C 3.363170 4.271258 3.519186 1.508092 2.203288 15 H 4.325843 5.286183 4.371921 2.138789 2.431609 16 H 3.681506 4.411103 4.089851 2.142087 3.050836 11 12 13 14 15 11 C 0.000000 12 H 1.073727 0.000000 13 H 1.073343 1.823824 0.000000 14 C 2.497306 3.481029 2.749183 0.000000 15 H 3.309427 4.196593 3.685516 1.085056 0.000000 16 H 2.676070 3.737696 2.522383 1.084123 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8158133 2.9891349 2.0902683 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 224.0821912372 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000028 0.000000 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.688156468 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= 4.85D-02 4.42D-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= 1.58D-03 9.31D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-05 7.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-08 3.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-10 2.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-12 1.67D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-15 9.41D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -0.000847322 0.000158539 0.000249782 2 1 0.000034716 0.000079150 0.000019200 3 6 0.000315533 -0.000726732 0.000834616 4 1 0.000052955 -0.000065170 0.000216905 5 1 0.000116164 -0.000172039 0.000007227 6 6 -0.003438079 0.000577363 -0.000025237 7 1 -0.000358157 0.000162382 -0.000028719 8 1 -0.000410383 -0.000013461 -0.000006719 9 6 0.000847324 0.000158527 -0.000249782 10 1 -0.000034715 0.000079151 -0.000019200 11 6 0.003438087 0.000577315 0.000025237 12 1 0.000358159 0.000162377 0.000028719 13 1 0.000410383 -0.000013467 0.000006719 14 6 -0.000315544 -0.000726728 -0.000834616 15 1 -0.000052955 -0.000065169 -0.000216905 16 1 -0.000116166 -0.000172037 -0.000007227 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438087 RMS 0.000782978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 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 = 0.015491626 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.54122 # OF POINTS ALONG THE PATH = 67 # 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 -1.508328 -0.004031 -0.280764 2 1 0 -1.932325 0.133966 -1.260647 3 6 0 -0.732214 1.165370 0.270975 4 1 0 -1.210694 2.096375 -0.015046 5 1 0 -0.707563 1.125228 1.354102 6 6 0 -1.634922 -1.163693 0.328484 7 1 0 -2.160708 -1.985836 -0.119239 8 1 0 -1.211697 -1.341331 1.298891 9 6 0 1.508328 -0.004052 0.280764 10 1 0 1.932327 0.133939 1.260647 11 6 0 1.634906 -1.163716 -0.328484 12 1 0 2.160680 -1.985866 0.119239 13 1 0 1.211678 -1.341348 -1.298891 14 6 0 0.732230 1.165360 -0.270975 15 1 0 1.210723 2.096358 0.015046 16 1 0 0.707578 1.125218 -1.354102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.508068 2.202255 0.000000 4 H 2.137966 2.433787 1.085136 0.000000 5 H 2.142251 3.052795 1.084151 1.752380 0.000000 6 C 1.316064 2.073091 2.498544 3.305454 2.674144 7 H 2.092663 2.418374 3.481804 4.192592 3.736453 8 H 2.090854 3.040895 2.751376 3.680252 2.518156 9 C 3.068473 3.772677 2.527385 3.448533 2.708782 10 H 3.772677 4.614376 3.023752 3.918817 2.821419 11 C 3.350681 3.908714 3.374499 4.338649 3.682053 12 H 4.189187 4.811493 4.280438 5.296120 4.408016 13 H 3.197411 3.473150 3.539326 4.397054 4.099494 14 C 2.527385 3.023752 1.561507 2.169618 2.171517 15 H 3.448533 3.918817 2.169618 2.421604 2.532980 16 H 2.708782 2.821419 2.171517 2.532980 3.055650 6 7 8 9 10 6 C 0.000000 7 H 1.073697 0.000000 8 H 1.073482 1.824034 0.000000 9 C 3.350681 4.189187 3.197411 0.000000 10 H 3.908714 4.811493 3.473150 1.076563 0.000000 11 C 3.335174 3.889261 3.283755 1.316064 2.073091 12 H 3.889261 4.327963 3.630418 2.092663 2.418374 13 H 3.283755 3.630418 3.552636 2.090854 3.040895 14 C 3.374499 4.280438 3.539326 1.508068 2.202255 15 H 4.338649 5.296120 4.397054 2.137966 2.433787 16 H 3.682053 4.408016 4.099494 2.142251 3.052795 11 12 13 14 15 11 C 0.000000 12 H 1.073697 0.000000 13 H 1.073482 1.824034 0.000000 14 C 2.498544 3.481804 2.751376 0.000000 15 H 3.305454 4.192592 3.680252 1.085136 0.000000 16 H 2.674144 3.736453 2.518156 1.084151 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8442556 2.9373652 2.0715589 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 223.7087542056 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000031 0.000000 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.688678966 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= 4.83D-02 4.44D-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= 1.53D-03 9.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 7.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-08 3.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-10 2.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-12 1.60D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-15 9.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.000711154 0.000091089 0.000228678 2 1 0.000040225 0.000057746 0.000022381 3 6 0.000266371 -0.000637211 0.000707475 4 1 0.000050402 -0.000065039 0.000184999 5 1 0.000096421 -0.000147721 -0.000004112 6 6 -0.002953780 0.000555011 -0.000005153 7 1 -0.000301653 0.000145636 -0.000022965 8 1 -0.000363686 0.000000517 -0.000011137 9 6 0.000711155 0.000091079 -0.000228678 10 1 -0.000040224 0.000057747 -0.000022381 11 6 0.002953788 0.000554970 0.000005153 12 1 0.000301655 0.000145632 0.000022965 13 1 0.000363686 0.000000512 0.000011137 14 6 -0.000266380 -0.000637208 -0.000707475 15 1 -0.000050403 -0.000065038 -0.000184999 16 1 -0.000096423 -0.000147720 0.000004112 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953788 RMS 0.000673901 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 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 = 0.018290861 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.85555 # OF POINTS ALONG THE PATH = 68 # 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 -1.514364 -0.002063 -0.279379 2 1 0 -1.929006 0.141184 -1.262581 3 6 0 -0.729662 1.159331 0.276983 4 1 0 -1.207982 2.094093 0.002917 5 1 0 -0.696943 1.109559 1.359520 6 6 0 -1.661735 -1.159567 0.329173 7 1 0 -2.195237 -1.974437 -0.122632 8 1 0 -1.248739 -1.342647 1.303108 9 6 0 1.514364 -0.002084 0.279379 10 1 0 1.929008 0.141158 1.262581 11 6 0 1.661719 -1.159590 -0.329173 12 1 0 2.195209 -1.974468 0.122632 13 1 0 1.248721 -1.342665 -1.303108 14 6 0 0.729678 1.159321 -0.276983 15 1 0 1.208011 2.094076 -0.002917 16 1 0 0.696958 1.109549 -1.359520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.508023 2.201206 0.000000 4 H 2.137155 2.436229 1.085211 0.000000 5 H 2.142398 3.054691 1.084174 1.752381 0.000000 6 C 1.316005 2.072937 2.499755 3.301309 2.672335 7 H 2.092467 2.417895 3.482543 4.188481 3.735330 8 H 2.090930 3.040934 2.753592 3.674689 2.514156 9 C 3.079838 3.775574 2.526766 3.446964 2.700432 10 H 3.775574 4.610934 3.012741 3.904026 2.800503 11 C 3.380806 3.931485 3.385783 4.351083 3.682935 12 H 4.220536 4.837763 4.289452 5.305585 4.405185 13 H 3.237263 3.507335 3.559588 4.421809 4.109573 14 C 2.526766 3.012741 1.560946 2.169486 2.171604 15 H 3.446964 3.904026 2.169486 2.416000 2.540543 16 H 2.700432 2.800503 2.171604 2.540543 3.055509 6 7 8 9 10 6 C 0.000000 7 H 1.073669 0.000000 8 H 1.073608 1.824212 0.000000 9 C 3.380806 4.220537 3.237263 0.000000 10 H 3.931485 4.837763 3.507335 1.076631 0.000000 11 C 3.388033 3.947499 3.341948 1.316005 2.072937 12 H 3.947499 4.397292 3.695065 2.092467 2.417895 13 H 3.341948 3.695065 3.609663 2.090930 3.040934 14 C 3.385783 4.289452 3.559588 1.508023 2.201206 15 H 4.351083 5.305585 4.421809 2.137155 2.436229 16 H 3.682935 4.405185 4.109573 2.142398 3.054691 11 12 13 14 15 11 C 0.000000 12 H 1.073669 0.000000 13 H 1.073608 1.824212 0.000000 14 C 2.499755 3.482543 2.753592 0.000000 15 H 3.301309 4.188481 3.674689 1.085211 0.000000 16 H 2.672335 3.735330 2.514156 1.084174 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8742376 2.8866694 2.0531332 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 223.3455501479 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000026 0.000000 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.689126490 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= 4.81D-02 4.45D-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= 1.48D-03 8.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-08 3.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-10 2.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-12 1.53D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-15 9.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.000595104 0.000023548 0.000203362 2 1 0.000042574 0.000037087 0.000024935 3 6 0.000215564 -0.000551924 0.000574644 4 1 0.000046290 -0.000062375 0.000151511 5 1 0.000076356 -0.000123162 -0.000012073 6 6 -0.002518424 0.000533468 0.000023850 7 1 -0.000252450 0.000129461 -0.000015312 8 1 -0.000319352 0.000013920 -0.000014406 9 6 0.000595104 0.000023540 -0.000203362 10 1 -0.000042573 0.000037087 -0.000024935 11 6 0.002518432 0.000533433 -0.000023850 12 1 0.000252452 0.000129458 0.000015312 13 1 0.000319353 0.000013915 0.000014406 14 6 -0.000215572 -0.000551921 -0.000574644 15 1 -0.000046291 -0.000062374 -0.000151511 16 1 -0.000076358 -0.000123161 0.000012073 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518432 RMS 0.000575255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 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 = 0.021396348 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.16988 # OF POINTS ALONG THE PATH = 69 # 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 -1.520201 -0.000432 -0.278082 2 1 0 -1.924833 0.147210 -1.264869 3 6 0 -0.727252 1.153204 0.282565 4 1 0 -1.205189 2.091472 0.019763 5 1 0 -0.687097 1.094331 1.364411 6 6 0 -1.688667 -1.155044 0.330366 7 1 0 -2.229476 -1.962877 -0.125307 8 1 0 -1.286649 -1.342713 1.308139 9 6 0 1.520201 -0.000453 0.278082 10 1 0 1.924835 0.147183 1.264869 11 6 0 1.688651 -1.155067 -0.330366 12 1 0 2.229449 -1.962908 0.125307 13 1 0 1.286630 -1.342731 -1.308139 14 6 0 0.727268 1.153194 -0.282564 15 1 0 1.205218 2.091455 -0.019763 16 1 0 0.687113 1.094321 -1.364411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.507968 2.200177 0.000000 4 H 2.136353 2.438918 1.085281 0.000000 5 H 2.142510 3.056492 1.084191 1.752366 0.000000 6 C 1.315948 2.072779 2.500922 3.296981 2.670595 7 H 2.092272 2.417411 3.483245 4.184250 3.734262 8 H 2.091019 3.040973 2.755781 3.668811 2.510341 9 C 3.090852 3.777667 2.526260 3.445377 2.692737 10 H 3.777667 4.606466 3.001761 3.889421 2.780142 11 C 3.410667 3.953035 3.397114 4.363131 3.684595 12 H 4.251342 4.862432 4.298484 5.314684 4.403218 13 H 3.277360 3.540522 3.579910 4.445923 4.120364 14 C 2.526260 3.001761 1.560449 2.169368 2.171733 15 H 3.445377 3.889421 2.169368 2.410730 2.547754 16 H 2.692737 2.780142 2.171733 2.547754 3.055311 6 7 8 9 10 6 C 0.000000 7 H 1.073642 0.000000 8 H 1.073721 1.824360 0.000000 9 C 3.410667 4.251342 3.277360 0.000000 10 H 3.953035 4.862432 3.540522 1.076696 0.000000 11 C 3.441343 4.005786 3.401811 1.315948 2.072779 12 H 4.005786 4.465963 3.761207 2.092272 2.417411 13 H 3.401811 3.761207 3.669697 2.091019 3.040973 14 C 3.397114 4.298484 3.579910 1.507968 2.200177 15 H 4.363131 5.314684 4.445923 2.136353 2.438918 16 H 3.684595 4.403218 4.120364 2.142510 3.056492 11 12 13 14 15 11 C 0.000000 12 H 1.073642 0.000000 13 H 1.073721 1.824360 0.000000 14 C 2.500922 3.483245 2.755781 0.000000 15 H 3.296981 4.184250 3.668811 1.085281 0.000000 16 H 2.670595 3.734262 2.510341 1.084191 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9058317 2.8368329 2.0349032 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 222.9897477115 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 -0.000013 0.000000 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.689505889 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= 4.79D-02 4.46D-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= 1.43D-03 8.61D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 6.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-08 3.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-10 2.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-12 1.46D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-15 8.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 -0.000492845 -0.000043420 0.000175942 2 1 0.000043667 0.000017110 0.000027162 3 6 0.000165811 -0.000471157 0.000444459 4 1 0.000040503 -0.000057173 0.000118322 5 1 0.000057241 -0.000099319 -0.000016241 6 6 -0.002126135 0.000513633 0.000057140 7 1 -0.000209390 0.000113407 -0.000007291 8 1 -0.000278309 0.000026940 -0.000017123 9 6 0.000492844 -0.000043427 -0.000175942 10 1 -0.000043666 0.000017110 -0.000027162 11 6 0.002126142 0.000513603 -0.000057140 12 1 0.000209392 0.000113404 0.000007291 13 1 0.000278310 0.000026936 0.000017123 14 6 -0.000165818 -0.000471155 -0.000444459 15 1 -0.000040504 -0.000057172 -0.000118322 16 1 -0.000057242 -0.000099318 0.000016241 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126142 RMS 0.000486517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 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 = 0.025010158 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.48418 # OF POINTS ALONG THE PATH = 70 # 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 -1.525776 0.000731 -0.276956 2 1 0 -1.919612 0.151611 -1.267684 3 6 0 -0.725066 1.147041 0.287522 4 1 0 -1.202394 2.088497 0.034937 5 1 0 -0.678383 1.079876 1.368639 6 6 0 -1.715750 -1.150058 0.332281 7 1 0 -2.263407 -1.951241 -0.126877 8 1 0 -1.325574 -1.341144 1.314296 9 6 0 1.525776 0.000710 0.276956 10 1 0 1.919614 0.151585 1.267684 11 6 0 1.715734 -1.150082 -0.332281 12 1 0 2.263380 -1.951273 0.126877 13 1 0 1.325555 -1.341163 -1.314296 14 6 0 0.725082 1.147031 -0.287522 15 1 0 1.202423 2.088480 -0.034937 16 1 0 0.678398 1.079866 -1.368639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.507912 2.199201 0.000000 4 H 2.135561 2.441874 1.085348 0.000000 5 H 2.142571 3.058189 1.084207 1.752332 0.000000 6 C 1.315894 2.072629 2.502024 3.292444 2.668852 7 H 2.092085 2.416945 3.483902 4.179882 3.733167 8 H 2.091123 3.041023 2.757887 3.662564 2.506621 9 C 3.101418 3.778807 2.525961 3.443885 2.686017 10 H 3.778807 4.600841 2.990984 3.875336 2.760707 11 C 3.440177 3.973049 3.408583 4.374782 3.687497 12 H 4.281484 4.885114 4.307687 5.323512 4.402703 13 H 3.317657 3.572346 3.600282 4.469175 4.132231 14 C 2.525961 2.990984 1.560002 2.169217 2.171887 15 H 3.443885 3.875336 2.169217 2.405833 2.554357 16 H 2.686017 2.760707 2.171887 2.554357 3.055084 6 7 8 9 10 6 C 0.000000 7 H 1.073615 0.000000 8 H 1.073827 1.824480 0.000000 9 C 3.440177 4.281484 3.317657 0.000000 10 H 3.973049 4.885114 3.572346 1.076760 0.000000 11 C 3.495242 4.064186 3.463708 1.315894 2.072629 12 H 4.064186 4.533893 3.829205 2.092085 2.416945 13 H 3.463708 3.829205 3.733361 2.091123 3.041023 14 C 3.408583 4.307687 3.600282 1.507912 2.199201 15 H 4.374782 5.323512 4.469175 2.135561 2.441874 16 H 3.687497 4.402703 4.132231 2.142571 3.058189 11 12 13 14 15 11 C 0.000000 12 H 1.073615 0.000000 13 H 1.073827 1.824480 0.000000 14 C 2.502024 3.483902 2.757887 0.000000 15 H 3.292444 4.179882 3.662564 1.085348 0.000000 16 H 2.668852 3.733167 2.506621 1.084207 1.752332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9390446 2.7877845 2.0168506 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 222.6399660734 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000007 0.000000 Rot= 1.000000 0.000000 0.000098 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.689824137 A.U. after 9 cycles NFock= 9 Conv=0.93D-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= 4.76D-02 4.47D-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= 1.37D-03 8.34D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-08 3.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-10 2.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 1.39D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.13D-15 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.000400355 -0.000109558 0.000148833 2 1 0.000045045 -0.000002364 0.000030220 3 6 0.000119792 -0.000395319 0.000323953 4 1 0.000033209 -0.000049682 0.000087079 5 1 0.000040133 -0.000076986 -0.000016712 6 6 -0.001773352 0.000496899 0.000090366 7 1 -0.000171876 0.000097153 -0.000000163 8 1 -0.000241547 0.000039874 -0.000020714 9 6 0.000400353 -0.000109564 -0.000148833 10 1 -0.000045045 -0.000002364 -0.000030220 11 6 0.001773359 0.000496875 -0.000090366 12 1 0.000171877 0.000097150 0.000000163 13 1 0.000241548 0.000039871 0.000020714 14 6 -0.000119797 -0.000395317 -0.000323953 15 1 -0.000033210 -0.000049682 -0.000087079 16 1 -0.000040134 -0.000076986 0.000016712 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773359 RMS 0.000407795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 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 = 0.029729672 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 8.79844 # OF POINTS ALONG THE PATH = 71 # 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 -1.530942 0.001263 -0.276092 2 1 0 -1.912941 0.153842 -1.271254 3 6 0 -0.723189 1.140924 0.291660 4 1 0 -1.199728 2.085169 0.047855 5 1 0 -0.671154 1.066580 1.372077 6 6 0 -1.742958 -1.144545 0.335156 7 1 0 -2.296857 -1.939673 -0.126966 8 1 0 -1.365719 -1.337468 1.321965 9 6 0 1.530942 0.001242 0.276092 10 1 0 1.912943 0.153815 1.271254 11 6 0 1.742942 -1.144569 -0.335156 12 1 0 2.296830 -1.939705 0.126966 13 1 0 1.365700 -1.337487 -1.321965 14 6 0 0.723205 1.140914 -0.291660 15 1 0 1.199757 2.085152 -0.047855 16 1 0 0.671169 1.066570 -1.372077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.507858 2.198304 0.000000 4 H 2.134785 2.445148 1.085416 0.000000 5 H 2.142568 3.059792 1.084222 1.752278 0.000000 6 C 1.315846 2.072500 2.503036 3.287657 2.667029 7 H 2.091912 2.416524 3.484502 4.175357 3.731969 8 H 2.091240 3.041093 2.759855 3.655865 2.502873 9 C 3.111277 3.778611 2.525911 3.442587 2.680552 10 H 3.778611 4.593663 2.980467 3.862066 2.742420 11 C 3.469112 3.990944 3.420261 4.386024 3.692111 12 H 4.310644 4.905112 4.317165 5.332146 4.404200 13 H 3.358071 3.602239 3.620741 4.491369 4.145622 14 C 2.525911 2.980467 1.559589 2.168999 2.172046 15 H 3.442587 3.862066 2.168999 2.401392 2.560079 16 H 2.680552 2.742420 2.172046 2.560079 3.054868 6 7 8 9 10 6 C 0.000000 7 H 1.073587 0.000000 8 H 1.073928 1.824574 0.000000 9 C 3.469112 4.310644 3.358071 0.000000 10 H 3.990944 4.905112 3.602239 1.076825 0.000000 11 C 3.549763 4.122561 3.528036 1.315846 2.072500 12 H 4.122561 4.600700 3.899356 2.091912 2.416524 13 H 3.528036 3.899356 3.801450 2.091240 3.041093 14 C 3.420261 4.317165 3.620741 1.507858 2.198304 15 H 4.386024 5.332146 4.491369 2.134785 2.445148 16 H 3.692111 4.404200 4.145622 2.142568 3.059792 11 12 13 14 15 11 C 0.000000 12 H 1.073587 0.000000 13 H 1.073928 1.824574 0.000000 14 C 2.503036 3.484502 2.759855 0.000000 15 H 3.287657 4.175357 3.655865 1.085416 0.000000 16 H 2.667029 3.731969 2.502873 1.084222 1.752278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9737721 2.7396398 1.9990462 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 222.2967399985 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000035 0.000000 Rot= 1.000000 0.000000 0.000118 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.690088606 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= 4.73D-02 4.48D-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= 1.31D-03 8.05D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-08 3.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-10 2.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-12 1.33D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-15 8.44D-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 -0.000316789 -0.000174876 0.000124425 2 1 0.000047729 -0.000021591 0.000036231 3 6 0.000079729 -0.000325081 0.000218137 4 1 0.000024862 -0.000040392 0.000059039 5 1 0.000025739 -0.000056769 -0.000014095 6 6 -0.001458583 0.000484983 0.000119819 7 1 -0.000139775 0.000080594 0.000005269 8 1 -0.000210012 0.000053147 -0.000027589 9 6 0.000316787 -0.000174881 -0.000124425 10 1 -0.000047729 -0.000021590 -0.000036231 11 6 0.001458590 0.000484962 -0.000119819 12 1 0.000139776 0.000080592 -0.000005269 13 1 0.000210013 0.000053144 0.000027589 14 6 -0.000079733 -0.000325080 -0.000218137 15 1 -0.000024862 -0.000040391 -0.000059039 16 1 -0.000025740 -0.000056769 0.000014095 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458590 RMS 0.000339773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 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 = 0.036946321 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 9.11265 # OF POINTS ALONG THE PATH = 72 # 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 -1.535473 0.000975 -0.275578 2 1 0 -1.904262 0.153254 -1.275830 3 6 0 -0.721705 1.134972 0.294785 4 1 0 -1.197359 2.081504 0.057905 5 1 0 -0.665762 1.054896 1.374616 6 6 0 -1.770176 -1.138445 0.339225 7 1 0 -2.329482 -1.928376 -0.125222 8 1 0 -1.407274 -1.331150 1.331550 9 6 0 1.535473 0.000954 0.275578 10 1 0 1.904264 0.153227 1.275830 11 6 0 1.770161 -1.138469 -0.339225 12 1 0 2.329456 -1.928409 0.125222 13 1 0 1.407256 -1.331169 -1.331550 14 6 0 0.721721 1.134962 -0.294785 15 1 0 1.197388 2.081488 -0.057905 16 1 0 0.665777 1.054886 -1.374616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076892 0.000000 3 C 1.507806 2.197508 0.000000 4 H 2.134042 2.448818 1.085487 0.000000 5 H 2.142495 3.061324 1.084241 1.752212 0.000000 6 C 1.315806 2.072405 2.503935 3.282580 2.665053 7 H 2.091759 2.416173 3.485033 4.170657 3.730602 8 H 2.091376 3.041197 2.761638 3.648622 2.498981 9 C 3.120012 3.776484 2.526107 3.441575 2.676586 10 H 3.776484 4.584303 2.970183 3.849891 2.725399 11 C 3.497084 4.005890 3.432185 4.396830 3.698894 12 H 4.338298 4.921446 4.326966 5.340632 4.408222 13 H 3.398431 3.629430 3.641331 4.512310 4.161015 14 C 2.526107 2.970183 1.559189 2.168687 2.172192 15 H 3.441575 3.849891 2.168687 2.397546 2.564632 16 H 2.676586 2.725399 2.172192 2.564632 3.054713 6 7 8 9 10 6 C 0.000000 7 H 1.073557 0.000000 8 H 1.074031 1.824645 0.000000 9 C 3.497084 4.338298 3.398431 0.000000 10 H 4.005890 4.921446 3.629431 1.076892 0.000000 11 C 3.604758 4.180529 3.595095 1.315806 2.072405 12 H 4.180529 4.665665 3.971787 2.091759 2.416173 13 H 3.595095 3.971787 3.874749 2.091376 3.041197 14 C 3.432185 4.326966 3.641331 1.507806 2.197508 15 H 4.396830 5.340632 4.512310 2.134042 2.448818 16 H 3.698894 4.408222 4.161015 2.142495 3.061324 11 12 13 14 15 11 C 0.000000 12 H 1.073557 0.000000 13 H 1.074031 1.824645 0.000000 14 C 2.503935 3.485033 2.761638 0.000000 15 H 3.282580 4.170657 3.648622 1.085487 0.000000 16 H 2.665053 3.730602 2.498981 1.084241 1.752212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0097520 2.6927292 1.9816576 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 221.9627286026 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000068 0.000000 Rot= 1.000000 0.000000 0.000144 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.690307199 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= 4.70D-02 4.48D-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= 1.25D-03 7.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-05 5.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-10 2.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.29D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-15 8.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 -0.000244253 -0.000238977 0.000104554 2 1 0.000052282 -0.000040801 0.000048165 3 6 0.000047014 -0.000261354 0.000129911 4 1 0.000016261 -0.000030171 0.000035087 5 1 0.000014338 -0.000039132 -0.000009588 6 6 -0.001181947 0.000479310 0.000142836 7 1 -0.000113131 0.000063919 0.000008812 8 1 -0.000184534 0.000067217 -0.000040959 9 6 0.000244250 -0.000238981 -0.000104554 10 1 -0.000052282 -0.000040800 -0.000048165 11 6 0.001181954 0.000479293 -0.000142836 12 1 0.000113132 0.000063918 -0.000008812 13 1 0.000184535 0.000067214 0.000040959 14 6 -0.000047018 -0.000261353 -0.000129911 15 1 -0.000016262 -0.000030171 -0.000035087 16 1 -0.000014338 -0.000039132 0.000009588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181954 RMS 0.000283607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 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 = 0.049304685 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 9.42678 # OF POINTS ALONG THE PATH = 73 # 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 -1.539095 -0.000323 -0.275481 2 1 0 -1.892985 0.149190 -1.281595 3 6 0 -0.720690 1.129335 0.296724 4 1 0 -1.195480 2.077542 0.064500 5 1 0 -0.662514 1.045316 1.376164 6 6 0 -1.797169 -1.131730 0.344666 7 1 0 -2.360781 -1.917610 -0.121375 8 1 0 -1.450293 -1.321686 1.343350 9 6 0 1.539095 -0.000345 0.275481 10 1 0 1.892987 0.149163 1.281595 11 6 0 1.797154 -1.131755 -0.344666 12 1 0 2.360754 -1.917643 0.121375 13 1 0 1.450274 -1.321706 -1.343350 14 6 0 0.720705 1.129325 -0.296724 15 1 0 1.195509 2.077526 -0.064500 16 1 0 0.662529 1.045307 -1.376164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076967 0.000000 3 C 1.507758 2.196827 0.000000 4 H 2.133351 2.452963 1.085565 0.000000 5 H 2.142355 3.062806 1.084267 1.752143 0.000000 6 C 1.315775 2.072356 2.504700 3.277186 2.662885 7 H 2.091628 2.415907 3.485482 4.165780 3.729030 8 H 2.091530 3.041346 2.763196 3.640761 2.494869 9 C 3.127109 3.771739 2.526510 3.440934 2.674321 10 H 3.771739 4.572037 2.960070 3.839088 2.709727 11 C 3.523561 4.016936 3.444335 4.407138 3.708215 12 H 4.363764 4.932993 4.337063 5.348976 4.415175 13 H 3.438419 3.653044 3.662039 4.531771 4.178807 14 C 2.526510 2.960070 1.558781 2.168263 2.172304 15 H 3.440934 3.839088 2.168263 2.394466 2.567726 16 H 2.674321 2.709727 2.172304 2.567726 3.054676 6 7 8 9 10 6 C 0.000000 7 H 1.073527 0.000000 8 H 1.074140 1.824701 0.000000 9 C 3.523561 4.363764 3.438419 0.000000 10 H 4.016936 4.932993 3.653044 1.076967 0.000000 11 C 3.659827 4.237434 3.664885 1.315775 2.072356 12 H 4.237434 4.727771 4.046290 2.091628 2.415907 13 H 3.664885 4.046290 3.953688 2.091530 3.041346 14 C 3.444335 4.337063 3.662039 1.507758 2.196827 15 H 4.407138 5.348976 4.531771 2.133351 2.452963 16 H 3.708215 4.415175 4.178807 2.142355 3.062806 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 2.504700 3.485482 2.763196 0.000000 15 H 3.277186 4.165780 3.640761 1.085565 0.000000 16 H 2.662885 3.729030 2.494869 1.084267 1.752143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0465405 2.6475882 1.9649354 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 221.6425063764 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000107 0.000000 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.690488254 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= 4.66D-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= 1.17D-03 7.37D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-06 5.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-10 2.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-15 8.38D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-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 -0.000186218 -0.000300167 0.000089981 2 1 0.000058826 -0.000059869 0.000069122 3 6 0.000022076 -0.000205019 0.000060383 4 1 0.000008574 -0.000020471 0.000015851 5 1 0.000005758 -0.000024454 -0.000005123 6 6 -0.000944562 0.000479963 0.000158211 7 1 -0.000091794 0.000047817 0.000011038 8 1 -0.000165594 0.000082207 -0.000064033 9 6 0.000186214 -0.000300169 -0.000089981 10 1 -0.000058827 -0.000059868 -0.000069122 11 6 0.000944569 0.000479950 -0.000158211 12 1 0.000091795 0.000047816 -0.000011038 13 1 0.000165595 0.000082205 0.000064033 14 6 -0.000022079 -0.000205019 -0.000060383 15 1 -0.000008574 -0.000020471 -0.000015851 16 1 -0.000005758 -0.000024454 0.000005123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944569 RMS 0.000240570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 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 = 0.070583319 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 9.74082 # OF POINTS ALONG THE PATH = 74 # 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 -1.541570 -0.002769 -0.275814 2 1 0 -1.878709 0.141177 -1.288557 3 6 0 -0.720187 1.124169 0.297372 4 1 0 -1.194253 2.073346 0.067228 5 1 0 -0.661589 1.038262 1.376678 6 6 0 -1.823604 -1.124423 0.351525 7 1 0 -2.390196 -1.907638 -0.115323 8 1 0 -1.494575 -1.308761 1.357400 9 6 0 1.541570 -0.002790 0.275814 10 1 0 1.878711 0.141151 1.288557 11 6 0 1.823588 -1.124449 -0.351525 12 1 0 2.390169 -1.907672 0.115323 13 1 0 1.494557 -1.308782 -1.357400 14 6 0 0.720203 1.124159 -0.297372 15 1 0 1.194282 2.073329 -0.067228 16 1 0 0.661603 1.038253 -1.376678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077048 0.000000 3 C 1.507713 2.196273 0.000000 4 H 2.132735 2.457623 1.085653 0.000000 5 H 2.142158 3.064249 1.084304 1.752082 0.000000 6 C 1.315753 2.072354 2.505320 3.271488 2.660531 7 H 2.091519 2.415728 3.485843 4.160750 3.727261 8 H 2.091701 3.041540 2.764504 3.632270 2.490533 9 C 3.132098 3.763813 2.527063 3.440723 2.673874 10 H 3.763813 4.556284 2.950092 3.829900 2.695496 11 C 3.547983 4.023287 3.456609 4.416856 3.720230 12 H 4.386366 4.938823 4.347357 5.357135 4.425242 13 H 3.477580 3.672334 3.682745 4.549511 4.199138 14 C 2.527063 2.950092 1.558347 2.167725 2.172365 15 H 3.440723 3.829900 2.167725 2.392317 2.569141 16 H 2.673874 2.695496 2.172365 2.569141 3.054801 6 7 8 9 10 6 C 0.000000 7 H 1.073499 0.000000 8 H 1.074255 1.824748 0.000000 9 C 3.547983 4.386366 3.477580 0.000000 10 H 4.023287 4.938823 3.672334 1.077048 0.000000 11 C 3.714336 4.292453 3.736924 1.315753 2.072354 12 H 4.292453 4.785925 4.122218 2.091519 2.415728 13 H 3.736924 4.122218 4.037950 2.091701 3.041540 14 C 3.456609 4.347357 3.682745 1.507713 2.196273 15 H 4.416856 5.357135 4.549511 2.132735 2.457623 16 H 3.720230 4.425242 4.199138 2.142158 3.064249 11 12 13 14 15 11 C 0.000000 12 H 1.073499 0.000000 13 H 1.074255 1.824748 0.000000 14 C 2.505320 3.485843 2.764504 0.000000 15 H 3.271488 4.160750 3.632270 1.085653 0.000000 16 H 2.660531 3.727261 2.490533 1.084304 1.752082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0835804 2.6048505 1.9491562 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 221.3415570407 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000148 0.000000 Rot= 1.000000 0.000000 0.000207 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.690640118 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= 4.62D-02 4.50D-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= 1.10D-03 6.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-06 5.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-10 2.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.27D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-15 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.000144983 -0.000354510 0.000080253 2 1 0.000066885 -0.000077883 0.000100296 3 6 0.000004306 -0.000156654 0.000009250 4 1 0.000003176 -0.000013272 0.000001724 5 1 -0.000000541 -0.000013007 -0.000003077 6 6 -0.000747641 0.000484459 0.000166292 7 1 -0.000075036 0.000033520 0.000013064 8 1 -0.000152842 0.000097356 -0.000097839 9 6 0.000144978 -0.000354512 -0.000080253 10 1 -0.000066886 -0.000077882 -0.000100296 11 6 0.000747648 0.000484448 -0.000166292 12 1 0.000075036 0.000033519 -0.000013064 13 1 0.000152844 0.000097353 0.000097839 14 6 -0.000004308 -0.000156654 -0.000009250 15 1 -0.000003176 -0.000013272 -0.000001724 16 1 0.000000541 -0.000013007 0.000003077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747648 RMS 0.000211089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 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 = 0.103554682 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.05483 # OF POINTS ALONG THE PATH = 75 # 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 -1.542782 -0.006384 -0.276515 2 1 0 -1.861402 0.129131 -1.296480 3 6 0 -0.720188 1.119578 0.296753 4 1 0 -1.193752 2.068985 0.066054 5 1 0 -0.662932 1.033912 1.376200 6 6 0 -1.849152 -1.116604 0.359656 7 1 0 -2.417318 -1.898633 -0.107210 8 1 0 -1.539686 -1.292399 1.373364 9 6 0 1.542782 -0.006406 0.276515 10 1 0 1.861404 0.129105 1.296480 11 6 0 1.849136 -1.116630 -0.359656 12 1 0 2.417292 -1.898666 0.107210 13 1 0 1.539668 -1.292420 -1.373364 14 6 0 0.720204 1.119568 -0.296753 15 1 0 1.193781 2.068968 -0.066054 16 1 0 0.662947 1.033902 -1.376200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.507676 2.195847 0.000000 4 H 2.132213 2.462780 1.085752 0.000000 5 H 2.141919 3.065645 1.084354 1.752036 0.000000 6 C 1.315737 2.072388 2.505798 3.265536 2.658044 7 H 2.091431 2.415623 3.486120 4.155614 3.725344 8 H 2.091875 3.041762 2.765556 3.623207 2.486046 9 C 3.134732 3.752486 2.527703 3.440953 2.675208 10 H 3.752486 4.536819 2.940257 3.822442 2.682779 11 C 3.569967 4.024631 3.468851 4.425894 3.734770 12 H 4.405696 4.938576 4.357695 5.365034 4.438258 13 H 3.515460 3.687004 3.703239 4.565365 4.221773 14 C 2.527703 2.940257 1.557876 2.167083 2.172366 15 H 3.440953 3.822442 2.167083 2.391185 2.568817 16 H 2.675208 2.682779 2.172366 2.568817 3.055104 6 7 8 9 10 6 C 0.000000 7 H 1.073474 0.000000 8 H 1.074373 1.824789 0.000000 9 C 3.569967 4.405696 3.515460 0.000000 10 H 4.024631 4.938576 3.687004 1.077132 0.000000 11 C 3.767591 4.344869 3.810298 1.315737 2.072388 12 H 4.344869 4.839362 4.198617 2.091431 2.415623 13 H 3.810298 4.198617 4.126370 2.091875 3.041762 14 C 3.468851 4.357695 3.703239 1.507676 2.195847 15 H 4.425894 5.365034 4.565365 2.132213 2.462780 16 H 3.734770 4.438258 4.221773 2.141919 3.065645 11 12 13 14 15 11 C 0.000000 12 H 1.073474 0.000000 13 H 1.074373 1.824789 0.000000 14 C 2.505798 3.486120 2.765556 0.000000 15 H 3.265536 4.155614 3.623207 1.085752 0.000000 16 H 2.658044 3.725344 2.486046 1.084354 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): 5.1204016 2.5650176 1.9345193 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 221.0643914876 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000188 0.000000 Rot= 1.000000 0.000000 0.000237 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.690770397 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= 4.58D-02 4.51D-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= 1.02D-03 6.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-06 4.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-10 2.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 1.27D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-15 8.10D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.000119697 -0.000397038 0.000074200 2 1 0.000075096 -0.000093130 0.000138973 3 6 -0.000007702 -0.000116508 -0.000025233 4 1 0.000000959 -0.000010146 -0.000007375 5 1 -0.000005219 -0.000004800 -0.000005072 6 6 -0.000591021 0.000488416 0.000168427 7 1 -0.000061737 0.000022358 0.000015881 8 1 -0.000144655 0.000110854 -0.000139234 9 6 0.000119692 -0.000397040 -0.000074200 10 1 -0.000075097 -0.000093129 -0.000138973 11 6 0.000591028 0.000488408 -0.000168427 12 1 0.000061738 0.000022357 -0.000015881 13 1 0.000144656 0.000110852 0.000139234 14 6 0.000007701 -0.000116509 0.000025233 15 1 -0.000000959 -0.000010145 0.000007375 16 1 0.000005219 -0.000004800 0.000005073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591028 RMS 0.000193541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000234 at pt 15 Maximum DWI gradient std dev = 0.146704070 at pt 283 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.36886 # OF POINTS ALONG THE PATH = 76 # 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 -1.542789 -0.011065 -0.277453 2 1 0 -1.841416 0.113411 -1.304930 3 6 0 -0.720623 1.115570 0.295030 4 1 0 -1.193929 2.064510 0.061388 5 1 0 -0.666236 1.032104 1.374859 6 6 0 -1.873632 -1.108374 0.368753 7 1 0 -2.442069 -1.890603 -0.097400 8 1 0 -1.585141 -1.272966 1.390613 9 6 0 1.542788 -0.011087 0.277453 10 1 0 1.841417 0.113385 1.304930 11 6 0 1.873617 -1.108400 -0.368753 12 1 0 2.442043 -1.890637 0.097400 13 1 0 1.585123 -1.272988 -1.390613 14 6 0 0.720638 1.115560 -0.295030 15 1 0 1.193958 2.064494 -0.061388 16 1 0 0.666251 1.032095 -1.374859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077209 0.000000 3 C 1.507648 2.195534 0.000000 4 H 2.131790 2.468370 1.085861 0.000000 5 H 2.141654 3.066971 1.084414 1.752007 0.000000 6 C 1.315723 2.072440 2.506151 3.259396 2.655504 7 H 2.091360 2.415571 3.486324 4.150420 3.723351 8 H 2.092040 3.041984 2.766370 3.613674 2.481529 9 C 3.135077 3.737950 2.528378 3.441571 2.678122 10 H 3.737950 4.513826 2.930584 3.816624 2.671565 11 C 3.589471 4.021282 3.480909 4.434210 3.751372 12 H 4.421785 4.932621 4.367928 5.372595 4.453731 13 H 3.551818 3.697379 3.723314 4.579338 4.246164 14 C 2.528378 2.930584 1.557371 2.166358 2.172306 15 H 3.441571 3.816624 2.166358 2.391041 2.566896 16 H 2.678122 2.671565 2.172306 2.566896 3.055563 6 7 8 9 10 6 C 0.000000 7 H 1.073453 0.000000 8 H 1.074484 1.824824 0.000000 9 C 3.589471 4.421785 3.551818 0.000000 10 H 4.021282 4.932621 3.697379 1.077209 0.000000 11 C 3.819135 4.394385 3.884000 1.315723 2.072440 12 H 4.394385 4.887995 4.274591 2.091360 2.415571 13 H 3.884000 4.274591 4.217321 2.092040 3.041984 14 C 3.480909 4.367928 3.723314 1.507648 2.195534 15 H 4.434210 5.372595 4.579338 2.131790 2.468370 16 H 3.751372 4.453731 4.246164 2.141654 3.066971 11 12 13 14 15 11 C 0.000000 12 H 1.073453 0.000000 13 H 1.074484 1.824824 0.000000 14 C 2.506151 3.486324 2.766370 0.000000 15 H 3.259396 4.150420 3.613674 1.085861 0.000000 16 H 2.655504 3.723351 2.481529 1.084414 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): 5.1568538 2.5282309 1.9210558 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 220.8126901795 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000223 0.000000 Rot= 1.000000 0.000000 0.000262 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.690885221 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= 4.54D-02 4.51D-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= 9.44D-04 6.12D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-06 4.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-08 3.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.26D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-15 8.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000106706 -0.000424912 0.000070859 2 1 0.000081583 -0.000103981 0.000179206 3 6 -0.000015547 -0.000084625 -0.000046186 4 1 0.000001634 -0.000011053 -0.000012226 5 1 -0.000008734 0.000000545 -0.000010701 6 6 -0.000471596 0.000488367 0.000165981 7 1 -0.000050990 0.000014918 0.000019616 8 1 -0.000138559 0.000120747 -0.000181829 9 6 0.000106700 -0.000424914 -0.000070859 10 1 -0.000081584 -0.000103980 -0.000179206 11 6 0.000471603 0.000488361 -0.000165980 12 1 0.000050990 0.000014917 -0.000019616 13 1 0.000138561 0.000120745 0.000181829 14 6 0.000015546 -0.000084625 0.000046185 15 1 -0.000001634 -0.000011053 0.000012226 16 1 0.000008734 0.000000544 0.000010701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488367 RMS 0.000184283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000313 at pt 17 Maximum DWI gradient std dev = 0.193876381 at pt 279 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 10.68297 # OF POINTS ALONG THE PATH = 77 # 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 -1.541780 -0.016628 -0.278469 2 1 0 -1.819310 0.094642 -1.313416 3 6 0 -0.721385 1.112065 0.292452 4 1 0 -1.194651 2.059940 0.053929 5 1 0 -0.671048 1.032421 1.372831 6 6 0 -1.897067 -1.099820 0.378462 7 1 0 -2.464702 -1.883405 -0.086350 8 1 0 -1.630591 -1.251007 1.408443 9 6 0 1.541780 -0.016650 0.278469 10 1 0 1.819311 0.094616 1.313416 11 6 0 1.897052 -1.099847 -0.378462 12 1 0 2.464676 -1.883439 0.086350 13 1 0 1.630573 -1.251029 -1.408443 14 6 0 0.721400 1.112055 -0.292452 15 1 0 1.194680 2.059923 -0.053929 16 1 0 0.671062 1.032411 -1.372831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077274 0.000000 3 C 1.507629 2.195314 0.000000 4 H 2.131460 2.474313 1.085975 0.000000 5 H 2.141371 3.068201 1.084479 1.751987 0.000000 6 C 1.315710 2.072495 2.506404 3.253120 2.652988 7 H 2.091303 2.415551 3.486472 4.145199 3.721350 8 H 2.092187 3.042186 2.766983 3.603764 2.477101 9 C 3.133451 3.720672 2.529052 3.442484 2.682309 10 H 3.720672 4.487740 2.921079 3.812187 2.661746 11 C 3.606789 4.014011 3.492691 4.441829 3.769447 12 H 4.435061 4.921858 4.377957 5.379773 4.471022 13 H 3.586699 3.704262 3.742855 4.591616 4.271661 14 C 2.529052 2.921079 1.556838 2.165576 2.172193 15 H 3.442484 3.812187 2.165576 2.391764 2.563658 16 H 2.682309 2.661746 2.172193 2.563658 3.056128 6 7 8 9 10 6 C 0.000000 7 H 1.073436 0.000000 8 H 1.074582 1.824849 0.000000 9 C 3.606789 4.435061 3.586699 0.000000 10 H 4.014011 4.921858 3.704262 1.077274 0.000000 11 C 3.868886 4.441193 3.957290 1.315710 2.072495 12 H 4.441193 4.932403 4.349610 2.091303 2.415551 13 H 3.957290 4.349610 4.309296 2.092187 3.042186 14 C 3.492691 4.377957 3.742855 1.507629 2.195314 15 H 4.441829 5.379773 4.591616 2.131460 2.474313 16 H 3.769447 4.471022 4.271661 2.141371 3.068201 11 12 13 14 15 11 C 0.000000 12 H 1.073436 0.000000 13 H 1.074582 1.824849 0.000000 14 C 2.506404 3.486472 2.766983 0.000000 15 H 3.253120 4.145199 3.603764 1.085975 0.000000 16 H 2.652988 3.721350 2.477101 1.084479 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): 5.1931670 2.4942424 1.9086270 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 220.5849278744 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000250 0.000000 Rot= 1.000000 0.000000 0.000279 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.690988953 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= 4.49D-02 4.52D-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= 8.68D-04 5.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.32D-06 4.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-08 3.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.30D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-15 8.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.000101741 -0.000439334 0.000069815 2 1 0.000084970 -0.000109922 0.000215469 3 6 -0.000020484 -0.000060611 -0.000057386 4 1 0.000003976 -0.000014455 -0.000014086 5 1 -0.000011266 0.000003685 -0.000017962 6 6 -0.000383047 0.000483793 0.000159890 7 1 -0.000042370 0.000010709 0.000023614 8 1 -0.000132428 0.000126139 -0.000219886 9 6 0.000101735 -0.000439336 -0.000069815 10 1 -0.000084972 -0.000109921 -0.000215469 11 6 0.000383054 0.000483787 -0.000159890 12 1 0.000042370 0.000010708 -0.000023614 13 1 0.000132430 0.000126137 0.000219886 14 6 0.000020483 -0.000060611 0.000057385 15 1 -0.000003976 -0.000014454 0.000014086 16 1 0.000011266 0.000003685 0.000017962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483793 RMS 0.000179450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 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 = 0.238445032 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 10.99718 # OF POINTS ALONG THE PATH = 78 # 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 -1.539991 -0.022880 -0.279415 2 1 0 -1.795656 0.073487 -1.321516 3 6 0 -0.722368 1.108936 0.289275 4 1 0 -1.195760 2.055263 0.044421 5 1 0 -0.676909 1.034356 1.370296 6 6 0 -1.919620 -1.090997 0.388473 7 1 0 -2.485654 -1.876817 -0.074481 8 1 0 -1.675871 -1.227055 1.426248 9 6 0 1.539990 -0.022901 0.279415 10 1 0 1.795657 0.073462 1.321516 11 6 0 1.919605 -1.091024 -0.388473 12 1 0 2.485628 -1.876851 0.074481 13 1 0 1.675854 -1.227078 -1.426248 14 6 0 0.722384 1.108926 -0.289275 15 1 0 1.195789 2.055246 -0.044421 16 1 0 0.676923 1.034346 -1.370296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077324 0.000000 3 C 1.507621 2.195164 0.000000 4 H 2.131207 2.480544 1.086088 0.000000 5 H 2.141075 3.069318 1.084544 1.751971 0.000000 6 C 1.315700 2.072548 2.506583 3.246737 2.650553 7 H 2.091258 2.415550 3.486576 4.139953 3.719390 8 H 2.092316 3.042362 2.767441 3.593544 2.472859 9 C 3.130268 3.701190 2.529707 3.443591 2.687463 10 H 3.701190 4.459052 2.911731 3.808816 2.653163 11 C 3.622379 4.003725 3.504167 4.448822 3.788455 12 H 4.446128 4.907343 4.387744 5.386561 4.489532 13 H 3.620356 3.708613 3.761841 4.602477 4.297701 14 C 2.529707 2.911731 1.556286 2.164759 2.172039 15 H 3.443591 3.808816 2.164759 2.393198 2.559422 16 H 2.687463 2.653163 2.172039 2.559422 3.056748 6 7 8 9 10 6 C 0.000000 7 H 1.073421 0.000000 8 H 1.074664 1.824863 0.000000 9 C 3.622379 4.446128 3.620356 0.000000 10 H 4.003725 4.907343 3.708613 1.077324 0.000000 11 C 3.917052 4.485796 4.029785 1.315700 2.072548 12 H 4.485796 4.973513 4.423526 2.091258 2.415550 13 H 4.029785 4.423526 4.401226 2.092316 3.042362 14 C 3.504167 4.387744 3.761841 1.507621 2.195164 15 H 4.448822 5.386561 4.602477 2.131207 2.480544 16 H 3.788455 4.489532 4.297701 2.141075 3.069318 11 12 13 14 15 11 C 0.000000 12 H 1.073421 0.000000 13 H 1.074664 1.824863 0.000000 14 C 2.506583 3.486576 2.767441 0.000000 15 H 3.246737 4.139953 3.593544 1.086088 0.000000 16 H 2.650553 3.719390 2.472859 1.084544 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): 5.2298153 2.4625827 1.8970035 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 220.3775786997 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000271 0.000000 Rot= 1.000000 0.000000 0.000289 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691084393 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= 4.45D-02 4.53D-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= 7.94D-04 5.20D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.36D-06 4.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.37D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-15 8.24D-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 -0.000101590 -0.000444013 0.000070841 2 1 0.000084945 -0.000111566 0.000245218 3 6 -0.000023359 -0.000043377 -0.000062238 4 1 0.000006748 -0.000018600 -0.000014160 5 1 -0.000012899 0.000005315 -0.000024908 6 6 -0.000317409 0.000476169 0.000150826 7 1 -0.000035651 0.000008693 0.000027145 8 1 -0.000125181 0.000127382 -0.000250901 9 6 0.000101584 -0.000444015 -0.000070842 10 1 -0.000084947 -0.000111565 -0.000245218 11 6 0.000317415 0.000476165 -0.000150826 12 1 0.000035651 0.000008693 -0.000027145 13 1 0.000125183 0.000127381 0.000250901 14 6 0.000023359 -0.000043377 0.000062238 15 1 -0.000006748 -0.000018600 0.000014160 16 1 0.000012899 0.000005315 0.000024908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476169 RMS 0.000176441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 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 = 0.277098064 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 11.31144 # OF POINTS ALONG THE PATH = 79 # 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 -1.537639 -0.029660 -0.280179 2 1 0 -1.770927 0.050501 -1.328917 3 6 0 -0.723485 1.106059 0.285707 4 1 0 -1.197117 2.050458 0.033496 5 1 0 -0.683443 1.037457 1.367401 6 6 0 -1.941498 -1.081930 0.398556 7 1 0 -2.505374 -1.870620 -0.062110 8 1 0 -1.720939 -1.201535 1.443590 9 6 0 1.537638 -0.029681 0.280179 10 1 0 1.770928 0.050476 1.328917 11 6 0 1.941483 -1.081957 -0.398556 12 1 0 2.505348 -1.870655 0.062110 13 1 0 1.720923 -1.201559 -1.443590 14 6 0 0.723501 1.106048 -0.285707 15 1 0 1.197145 2.050442 -0.033496 16 1 0 0.683458 1.037448 -1.367401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077358 0.000000 3 C 1.507623 2.195073 0.000000 4 H 2.131018 2.487018 1.086199 0.000000 5 H 2.140772 3.070315 1.084606 1.751951 0.000000 6 C 1.315696 2.072597 2.506708 3.240251 2.648238 7 H 2.091220 2.415558 3.486649 4.134675 3.717506 8 H 2.092432 3.042513 2.767778 3.583046 2.468864 9 C 3.125913 3.679976 2.530339 3.444810 2.693333 10 H 3.679976 4.428185 2.902523 3.806223 2.645666 11 C 3.636706 3.991243 3.515350 4.455278 3.807986 12 H 4.455578 4.890023 4.397293 5.392977 4.508802 13 H 3.653094 3.711310 3.780304 4.612196 4.323869 14 C 2.530339 2.902523 1.555726 2.163925 2.171857 15 H 3.444810 3.806223 2.163925 2.395199 2.554460 16 H 2.693333 2.645667 2.171857 2.554460 3.057378 6 7 8 9 10 6 C 0.000000 7 H 1.073407 0.000000 8 H 1.074732 1.824869 0.000000 9 C 3.636706 4.455578 3.653094 0.000000 10 H 3.991243 4.890023 3.711310 1.077358 0.000000 11 C 3.963954 4.528767 4.101358 1.315696 2.072597 12 H 4.528767 5.012262 4.496412 2.091220 2.415558 13 H 4.101358 4.496412 4.492463 2.092432 3.042513 14 C 3.515350 4.397293 3.780304 1.507623 2.195073 15 H 4.455278 5.392977 4.612196 2.131018 2.487018 16 H 3.807986 4.508802 4.323869 2.140772 3.070315 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 2.506708 3.486649 2.767778 0.000000 15 H 3.240251 4.134675 3.583046 1.086199 0.000000 16 H 2.648238 3.717506 2.468864 1.084606 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): 5.2673336 2.4327543 1.8859495 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 220.1866639919 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000286 0.000000 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691173196 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= 4.40D-02 4.54D-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= 7.27D-04 5.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.41D-06 3.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.45D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-15 8.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.000104363 -0.000442584 0.000073587 2 1 0.000081950 -0.000109957 0.000268526 3 6 -0.000024760 -0.000031350 -0.000063181 4 1 0.000009243 -0.000022413 -0.000013269 5 1 -0.000013756 0.000005980 -0.000030561 6 6 -0.000267039 0.000467008 0.000139334 7 1 -0.000030521 0.000007923 0.000029836 8 1 -0.000116567 0.000125396 -0.000275097 9 6 0.000104357 -0.000442585 -0.000073587 10 1 -0.000081951 -0.000109956 -0.000268526 11 6 0.000267045 0.000467004 -0.000139334 12 1 0.000030521 0.000007922 -0.000029836 13 1 0.000116569 0.000125394 0.000275097 14 6 0.000024759 -0.000031350 0.000063181 15 1 -0.000009244 -0.000022412 0.000013269 16 1 0.000013756 0.000005980 0.000030561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467008 RMS 0.000173962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000449 at pt 23 Maximum DWI gradient std dev = 0.309899953 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 11.62574 # OF POINTS ALONG THE PATH = 80 # 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 -1.534896 -0.036848 -0.280681 2 1 0 -1.745481 0.026096 -1.335404 3 6 0 -0.724674 1.103330 0.281904 4 1 0 -1.198619 2.045502 0.021623 5 1 0 -0.690377 1.041376 1.364255 6 6 0 -1.962886 -1.072628 0.408556 7 1 0 -2.524242 -1.864636 -0.049456 8 1 0 -1.765807 -1.174754 1.460173 9 6 0 1.534895 -0.036870 0.280681 10 1 0 1.745481 0.026071 1.335404 11 6 0 1.962872 -1.072655 -0.408556 12 1 0 2.524216 -1.864672 0.049456 13 1 0 1.765791 -1.174778 -1.460173 14 6 0 0.724690 1.103320 -0.281904 15 1 0 1.198648 2.045485 -0.021623 16 1 0 0.690392 1.041366 -1.364255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.507636 2.195032 0.000000 4 H 2.130880 2.493709 1.086305 0.000000 5 H 2.140465 3.071188 1.084664 1.751925 0.000000 6 C 1.315699 2.072645 2.506791 3.233660 2.646063 7 H 2.091191 2.415574 3.486699 4.129347 3.715716 8 H 2.092539 3.042647 2.768021 3.572279 2.465153 9 C 3.120696 3.657399 2.530951 3.446082 2.699737 10 H 3.657399 4.395456 2.893444 3.804189 2.639144 11 C 3.650154 3.977207 3.526266 4.461276 3.827756 12 H 4.463890 4.870641 4.406626 5.399049 4.528511 13 H 3.685189 3.713044 3.798292 4.621001 4.349884 14 C 2.530951 2.893444 1.555164 2.163089 2.171656 15 H 3.446082 3.804189 2.163089 2.397657 2.548981 16 H 2.699737 2.639144 2.171656 2.548981 3.057987 6 7 8 9 10 6 C 0.000000 7 H 1.073393 0.000000 8 H 1.074787 1.824867 0.000000 9 C 3.650154 4.463890 3.685189 0.000000 10 H 3.977207 4.870641 3.713044 1.077381 0.000000 11 C 4.009894 4.570599 4.172004 1.315699 2.072645 12 H 4.570599 5.049426 4.568414 2.091191 2.415574 13 H 4.172004 4.568414 4.582641 2.092539 3.042647 14 C 3.526266 4.406626 3.798292 1.507636 2.195032 15 H 4.461276 5.399049 4.621001 2.130880 2.493709 16 H 3.827756 4.528511 4.349884 2.140465 3.071188 11 12 13 14 15 11 C 0.000000 12 H 1.073393 0.000000 13 H 1.074787 1.824867 0.000000 14 C 2.506791 3.486699 2.768021 0.000000 15 H 3.233660 4.129347 3.572279 1.086305 0.000000 16 H 2.646063 3.715716 2.465153 1.084664 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): 5.3062037 2.4043402 1.8752689 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 220.0087030730 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= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000298 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691256208 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= 4.42D-02 4.55D-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= 7.29D-04 5.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.46D-06 4.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.52D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-15 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 -0.000109097 -0.000437374 0.000077557 2 1 0.000076635 -0.000106000 0.000286595 3 6 -0.000025098 -0.000022934 -0.000061670 4 1 0.000011237 -0.000025494 -0.000011857 5 1 -0.000013993 0.000006034 -0.000034753 6 6 -0.000225697 0.000456955 0.000125792 7 1 -0.000026566 0.000007773 0.000031634 8 1 -0.000106674 0.000121043 -0.000293837 9 6 0.000109091 -0.000437376 -0.000077558 10 1 -0.000076636 -0.000105998 -0.000286595 11 6 0.000225703 0.000456952 -0.000125792 12 1 0.000026566 0.000007772 -0.000031634 13 1 0.000106676 0.000121041 0.000293837 14 6 0.000025098 -0.000022935 0.000061670 15 1 -0.000011238 -0.000025494 0.000011856 16 1 0.000013993 0.000006034 0.000034753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456955 RMS 0.000171450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 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 = 0.338659359 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 11.94005 # OF POINTS ALONG THE PATH = 81 # 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 -1.531890 -0.044361 -0.280868 2 1 0 -1.719576 0.000563 -1.340836 3 6 0 -0.725893 1.100673 0.277974 4 1 0 -1.200195 2.040375 0.009132 5 1 0 -0.697520 1.045859 1.360934 6 6 0 -1.983929 -1.063092 0.418373 7 1 0 -2.542541 -1.858731 -0.036662 8 1 0 -1.810491 -1.146921 1.475803 9 6 0 1.531890 -0.044383 0.280868 10 1 0 1.719576 0.000539 1.340836 11 6 0 1.983915 -1.063120 -0.418373 12 1 0 2.542515 -1.858767 0.036662 13 1 0 1.810475 -1.146947 -1.475803 14 6 0 0.725908 1.100663 -0.277974 15 1 0 1.200224 2.040358 -0.009132 16 1 0 0.697534 1.045849 -1.360934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.507661 2.195039 0.000000 4 H 2.130786 2.500600 1.086406 0.000000 5 H 2.140157 3.071938 1.084718 1.751889 0.000000 6 C 1.315709 2.072694 2.506840 3.226953 2.644040 7 H 2.091169 2.415598 3.486729 4.123957 3.714030 8 H 2.092642 3.042769 2.768181 3.561242 2.461744 9 C 3.114851 3.633727 2.531550 3.447368 2.706554 10 H 3.633727 4.361093 2.884491 3.802556 2.633524 11 C 3.663013 3.962096 3.536941 4.466878 3.847573 12 H 4.471428 4.849745 4.415767 5.404807 4.548447 13 H 3.716849 3.714331 3.815847 4.629059 4.375559 14 C 2.531550 2.884491 1.554607 2.162259 2.171445 15 H 3.447368 3.802556 2.162259 2.400488 2.543136 16 H 2.706554 2.633524 2.171445 2.543136 3.058553 6 7 8 9 10 6 C 0.000000 7 H 1.073380 0.000000 8 H 1.074834 1.824862 0.000000 9 C 3.663013 4.471428 3.716849 0.000000 10 H 3.962096 4.849745 3.714331 1.077393 0.000000 11 C 4.055111 4.611670 4.241749 1.315709 2.072694 12 H 4.611670 5.085584 4.639667 2.091169 2.415598 13 H 4.241749 4.639667 4.671549 2.092642 3.042769 14 C 3.536941 4.415767 3.815847 1.507661 2.195039 15 H 4.466878 5.404807 4.629059 2.130786 2.500600 16 H 3.847573 4.548447 4.375559 2.140157 3.071938 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 2.506840 3.486729 2.768181 0.000000 15 H 3.226953 4.123957 3.561242 1.086406 0.000000 16 H 2.644040 3.714030 2.461744 1.084718 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): 5.3468201 2.3770273 1.8648144 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 219.8409812460 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000308 0.000000 Rot= 1.000000 0.000000 0.000298 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691333690 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= 4.45D-02 4.55D-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= 7.67D-04 5.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.50D-06 4.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.60D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-15 8.49D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 -0.000115372 -0.000429444 0.000082224 2 1 0.000069540 -0.000100282 0.000300696 3 6 -0.000024642 -0.000016812 -0.000058440 4 1 0.000012744 -0.000027801 -0.000010110 5 1 -0.000013745 0.000005680 -0.000037671 6 6 -0.000188695 0.000445873 0.000110356 7 1 -0.000023370 0.000007890 0.000032617 8 1 -0.000095614 0.000114898 -0.000308529 9 6 0.000115366 -0.000429446 -0.000082224 10 1 -0.000069541 -0.000100281 -0.000300696 11 6 0.000188701 0.000445871 -0.000110356 12 1 0.000023370 0.000007890 -0.000032617 13 1 0.000095615 0.000114897 0.000308529 14 6 0.000024642 -0.000016812 0.000058440 15 1 -0.000012745 -0.000027801 0.000010110 16 1 0.000013745 0.000005680 0.000037671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445873 RMS 0.000168644 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 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 46 Maximum DWI gradient std dev = 0.365911236 at pt 353 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.25436 # OF POINTS ALONG THE PATH = 82 # 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 -1.528719 -0.052139 -0.280705 2 1 0 -1.693408 -0.025884 -1.345116 3 6 0 -0.727112 1.098031 0.273992 4 1 0 -1.201796 2.035062 -0.003741 5 1 0 -0.704739 1.050724 1.357496 6 6 0 -2.004733 -1.053325 0.427939 7 1 0 -2.560482 -1.852807 -0.023823 8 1 0 -1.855001 -1.118189 1.490353 9 6 0 1.528718 -0.052160 0.280705 10 1 0 1.693407 -0.025908 1.345116 11 6 0 2.004718 -1.053353 -0.427939 12 1 0 2.560456 -1.852842 0.023823 13 1 0 1.854985 -1.118215 -1.490353 14 6 0 0.727127 1.098021 -0.273992 15 1 0 1.201824 2.035045 0.003741 16 1 0 0.704754 1.050714 -1.357496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.507697 2.195091 0.000000 4 H 2.130726 2.507683 1.086503 0.000000 5 H 2.139848 3.072566 1.084767 1.751842 0.000000 6 C 1.315727 2.072747 2.506859 3.220122 2.642173 7 H 2.091155 2.415632 3.486744 4.118490 3.712454 8 H 2.092742 3.042882 2.768266 3.549928 2.458645 9 C 3.108554 3.609166 2.532144 3.448639 2.713699 10 H 3.609166 4.325260 2.875667 3.801213 2.628764 11 C 3.675498 3.946269 3.547401 4.472134 3.867308 12 H 4.478463 4.827746 4.424742 5.410278 4.568466 13 H 3.748229 3.715558 3.832999 4.636495 4.400764 14 C 2.532144 2.875667 1.554059 2.161441 2.171228 15 H 3.448639 3.801213 2.161441 2.403632 2.537031 16 H 2.713699 2.628764 2.171228 2.537031 3.059060 6 7 8 9 10 6 C 0.000000 7 H 1.073368 0.000000 8 H 1.074873 1.824855 0.000000 9 C 3.675498 4.478463 3.748229 0.000000 10 H 3.946269 4.827746 3.715558 1.077397 0.000000 11 C 4.099783 4.652256 4.310624 1.315727 2.072747 12 H 4.652256 5.121160 4.710275 2.091155 2.415632 13 H 4.310624 4.710275 4.759055 2.092742 3.042882 14 C 3.547401 4.424742 3.832999 1.507697 2.195091 15 H 4.472134 5.410278 4.636495 2.130726 2.507683 16 H 3.867308 4.568466 4.400764 2.139848 3.072566 11 12 13 14 15 11 C 0.000000 12 H 1.073368 0.000000 13 H 1.074873 1.824855 0.000000 14 C 2.506859 3.486744 2.768266 0.000000 15 H 3.220122 4.118490 3.549928 1.086503 0.000000 16 H 2.642173 3.712454 2.458645 1.084767 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): 5.3895026 2.3505868 1.8544783 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 219.6814296373 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000316 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691405437 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= 4.48D-02 4.56D-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= 8.09D-04 5.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.55D-06 4.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-08 3.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-10 2.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.63D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-15 8.46D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.000123062 -0.000419026 0.000087102 2 1 0.000061008 -0.000093116 0.000311729 3 6 -0.000023543 -0.000012016 -0.000053777 4 1 0.000013844 -0.000029393 -0.000008086 5 1 -0.000013100 0.000005021 -0.000039546 6 6 -0.000152612 0.000433189 0.000092984 7 1 -0.000020586 0.000008077 0.000032863 8 1 -0.000083421 0.000107265 -0.000320189 9 6 0.000123056 -0.000419028 -0.000087103 10 1 -0.000061009 -0.000093115 -0.000311729 11 6 0.000152618 0.000433187 -0.000092984 12 1 0.000020586 0.000008077 -0.000032863 13 1 0.000083422 0.000107264 0.000320189 14 6 0.000023543 -0.000012016 0.000053777 15 1 -0.000013844 -0.000029393 0.000008086 16 1 0.000013100 0.000005021 0.000039546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433189 RMS 0.000165391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 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 = 0.394372976 at pt 350 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.56867 # OF POINTS ALONG THE PATH = 83 # 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 -1.525462 -0.060132 -0.280166 2 1 0 -1.667141 -0.053079 -1.348179 3 6 0 -0.728312 1.095358 0.270015 4 1 0 -1.203386 2.029552 -0.016815 5 1 0 -0.711935 1.055829 1.353982 6 6 0 -2.025378 -1.043324 0.437207 7 1 0 -2.578232 -1.846786 -0.011005 8 1 0 -1.899336 -1.088674 1.503734 9 6 0 1.525461 -0.060154 0.280166 10 1 0 1.667140 -0.053102 1.348179 11 6 0 2.025364 -1.043352 -0.437207 12 1 0 2.578206 -1.846822 0.011005 13 1 0 1.899320 -1.088700 -1.503734 14 6 0 0.728327 1.095347 -0.270015 15 1 0 1.203414 2.029535 0.016815 16 1 0 0.711950 1.055819 -1.353982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.507748 2.195189 0.000000 4 H 2.130697 2.514946 1.086594 0.000000 5 H 2.139540 3.073071 1.084811 1.751783 0.000000 6 C 1.315753 2.072805 2.506849 3.213157 2.640464 7 H 2.091149 2.415679 3.486744 4.112935 3.710987 8 H 2.092840 3.042988 2.768276 3.538326 2.455857 9 C 3.101951 3.583889 2.532746 3.449880 2.721110 10 H 3.583889 4.288096 2.866982 3.800076 2.624835 11 C 3.687783 3.930025 3.557664 4.477086 3.886866 12 H 4.485213 4.804983 4.433573 5.415486 4.588464 13 H 3.779445 3.717035 3.849772 4.643405 4.425404 14 C 2.532746 2.866982 1.553522 2.160640 2.171010 15 H 3.449880 3.800076 2.160640 2.407035 2.530748 16 H 2.721110 2.624835 2.171010 2.530748 3.059496 6 7 8 9 10 6 C 0.000000 7 H 1.073356 0.000000 8 H 1.074906 1.824848 0.000000 9 C 3.687783 4.485213 3.779445 0.000000 10 H 3.930025 4.804983 3.717035 1.077392 0.000000 11 C 4.144045 4.692574 4.378650 1.315753 2.072805 12 H 4.692574 5.156486 4.780315 2.091149 2.415679 13 H 4.378650 4.780315 4.845065 2.092840 3.042988 14 C 3.557664 4.433573 3.849772 1.507748 2.195189 15 H 4.477086 5.415486 4.643405 2.130697 2.514946 16 H 3.886866 4.588464 4.425404 2.139540 3.073071 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 3.213157 4.112935 3.538326 1.086594 0.000000 16 H 2.640464 3.710987 2.455857 1.084811 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): 5.4345255 2.3248429 1.8441773 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 219.5283756728 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000323 0.000000 Rot= 1.000000 0.000000 0.000294 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691470858 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 4.56D-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= 8.49D-04 5.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D-06 4.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-08 3.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-10 2.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.63D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-15 8.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -0.000132175 -0.000405927 0.000091773 2 1 0.000051220 -0.000084634 0.000320131 3 6 -0.000021871 -0.000007876 -0.000047733 4 1 0.000014599 -0.000030303 -0.000005789 5 1 -0.000012104 0.000004111 -0.000040527 6 6 -0.000114940 0.000418161 0.000073511 7 1 -0.000017954 0.000008208 0.000032392 8 1 -0.000070059 0.000098262 -0.000329349 9 6 0.000132170 -0.000405929 -0.000091773 10 1 -0.000051221 -0.000084633 -0.000320131 11 6 0.000114946 0.000418160 -0.000073511 12 1 0.000017954 0.000008208 -0.000032392 13 1 0.000070060 0.000098261 0.000329350 14 6 0.000021871 -0.000007877 0.000047733 15 1 -0.000014600 -0.000030302 0.000005789 16 1 0.000012104 0.000004111 0.000040527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418161 RMS 0.000161591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 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 = 0.427177125 at pt 348 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.88298 # OF POINTS ALONG THE PATH = 84 # 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 -1.522193 -0.068300 -0.279232 2 1 0 -1.640931 -0.080869 -1.349975 3 6 0 -0.729476 1.092612 0.266094 4 1 0 -1.204936 2.023836 -0.029930 5 1 0 -0.719020 1.061046 1.350435 6 6 0 -2.045938 -1.033091 0.446140 7 1 0 -2.595941 -1.840598 0.001734 8 1 0 -1.943487 -1.058483 1.515880 9 6 0 1.522192 -0.068321 0.279232 10 1 0 1.640930 -0.080892 1.349975 11 6 0 2.045923 -1.033119 -0.446140 12 1 0 2.595915 -1.840634 -0.001734 13 1 0 1.943472 -1.058510 -1.515880 14 6 0 0.729491 1.092602 -0.266094 15 1 0 1.204965 2.023820 0.029930 16 1 0 0.719034 1.061036 -1.350435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.507812 2.195333 0.000000 4 H 2.130689 2.522379 1.086679 0.000000 5 H 2.139234 3.073452 1.084851 1.751710 0.000000 6 C 1.315787 2.072869 2.506811 3.206046 2.638914 7 H 2.091152 2.415741 3.486732 4.107280 3.709631 8 H 2.092935 3.043090 2.768212 3.526425 2.453384 9 C 3.095183 3.558065 2.533366 3.451077 2.728731 10 H 3.558065 4.249747 2.858450 3.799076 2.621714 11 C 3.700025 3.913643 3.567751 4.481774 3.906164 12 H 4.491880 4.781778 4.442284 5.420461 4.608351 13 H 3.810596 3.719039 3.866187 4.649880 4.449397 14 C 2.533366 2.858450 1.552999 2.159856 2.170793 15 H 3.451077 3.799076 2.159856 2.410644 2.524358 16 H 2.728731 2.621714 2.170793 2.524358 3.059853 6 7 8 9 10 6 C 0.000000 7 H 1.073344 0.000000 8 H 1.074935 1.824839 0.000000 9 C 3.700025 4.491880 3.810596 0.000000 10 H 3.913643 4.781778 3.719039 1.077380 0.000000 11 C 4.188018 4.732813 4.445847 1.315787 2.072869 12 H 4.732813 5.191857 4.849853 2.091152 2.415741 13 H 4.445847 4.849853 4.929504 2.092935 3.043090 14 C 3.567751 4.442284 3.866187 1.507812 2.195333 15 H 4.481774 5.420461 4.649880 2.130689 2.522379 16 H 3.906164 4.608351 4.449397 2.139234 3.073452 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 2.768212 0.000000 15 H 3.206046 4.107280 3.526425 1.086679 0.000000 16 H 2.638914 3.709631 2.453384 1.084851 1.751710 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): 5.4821509 2.2996427 1.8338390 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 219.3802897738 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000330 0.000000 Rot= 1.000000 0.000000 0.000291 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691529042 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= 4.52D-02 4.55D-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= 8.87D-04 6.14D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-06 4.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.61D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-15 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 -0.000142733 -0.000389792 0.000095875 2 1 0.000040275 -0.000074895 0.000325899 3 6 -0.000019654 -0.000003925 -0.000040275 4 1 0.000015029 -0.000030498 -0.000003223 5 1 -0.000010777 0.000002984 -0.000040647 6 6 -0.000073789 0.000400033 0.000051733 7 1 -0.000015282 0.000008176 0.000031159 8 1 -0.000055468 0.000087919 -0.000336086 9 6 0.000142727 -0.000389794 -0.000095876 10 1 -0.000040276 -0.000074895 -0.000325898 11 6 0.000073795 0.000400032 -0.000051733 12 1 0.000015282 0.000008176 -0.000031159 13 1 0.000055469 0.000087918 0.000336086 14 6 0.000019654 -0.000003926 0.000040275 15 1 -0.000015029 -0.000030498 0.000003223 16 1 0.000010777 0.000002984 0.000040647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400033 RMS 0.000157201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 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 = 0.468379649 at pt 344 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.19729 # OF POINTS ALONG THE PATH = 85 # 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 -1.518994 -0.076596 -0.277889 2 1 0 -1.614956 -0.109093 -1.350474 3 6 0 -0.730586 1.089750 0.262282 4 1 0 -1.206421 2.017909 -0.042915 5 1 0 -0.725897 1.066240 1.346904 6 6 0 -2.066487 -1.022623 0.454700 7 1 0 -2.613766 -1.834167 0.014329 8 1 0 -1.987439 -1.027729 1.526736 9 6 0 1.518993 -0.076617 0.277889 10 1 0 1.614954 -0.109116 1.350474 11 6 0 2.066472 -1.022652 -0.454700 12 1 0 2.613741 -1.834203 -0.014329 13 1 0 1.987424 -1.027756 -1.526736 14 6 0 0.730601 1.089740 -0.262282 15 1 0 1.206449 2.017892 0.042915 16 1 0 0.725912 1.066230 -1.346904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507891 2.195522 0.000000 4 H 2.130697 2.529970 1.086758 0.000000 5 H 2.138932 3.073708 1.084887 1.751621 0.000000 6 C 1.315827 2.072938 2.506746 3.198776 2.637528 7 H 2.091165 2.415821 3.486709 4.101511 3.708391 8 H 2.093027 3.043185 2.768075 3.514215 2.451230 9 C 3.088407 3.531891 2.534021 3.452222 2.736504 10 H 3.531891 4.210397 2.850087 3.798148 2.619362 11 C 3.712392 3.897424 3.577686 4.486246 3.925121 12 H 4.498683 4.758483 4.450903 5.425239 4.628035 13 H 3.841783 3.721848 3.882267 4.656012 4.472666 14 C 2.534021 2.850087 1.552493 2.159091 2.170581 15 H 3.452222 3.798148 2.159091 2.414395 2.517934 16 H 2.736504 2.619362 2.170581 2.517934 3.060123 6 7 8 9 10 6 C 0.000000 7 H 1.073334 0.000000 8 H 1.074958 1.824830 0.000000 9 C 3.712392 4.498683 3.841783 0.000000 10 H 3.897424 4.758483 3.721848 1.077360 0.000000 11 C 4.231827 4.773173 4.512240 1.315827 2.072938 12 H 4.773173 5.227585 4.918957 2.091165 2.415821 13 H 4.512240 4.918957 5.012307 2.093027 3.043185 14 C 3.577686 4.450903 3.882267 1.507891 2.195522 15 H 4.486246 5.425239 4.656012 2.130697 2.529970 16 H 3.925121 4.628035 4.472666 2.138932 3.073708 11 12 13 14 15 11 C 0.000000 12 H 1.073334 0.000000 13 H 1.074958 1.824830 0.000000 14 C 2.506746 3.486709 2.768075 0.000000 15 H 3.198776 4.101511 3.514215 1.086758 0.000000 16 H 2.637528 3.708391 2.451230 1.084887 1.751621 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): 5.5326604 2.2748310 1.8233900 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 219.2355568620 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3f\chair_guess_ts_Ci_irc_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000335 0.000000 Rot= 1.000000 0.000000 0.000286 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691578810 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= 4.54D-02 4.54D-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= 9.19D-04 6.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-06 4.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.60D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-15 8.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000154635 -0.000370272 0.000099105 2 1 0.000028259 -0.000063969 0.000328610 3 6 -0.000016918 0.000000195 -0.000031416 4 1 0.000015099 -0.000029870 -0.000000435 5 1 -0.000009130 0.000001693 -0.000039832 6 6 -0.000027669 0.000378098 0.000027488 7 1 -0.000012419 0.000007866 0.000029065 8 1 -0.000039610 0.000076261 -0.000340037 9 6 0.000154630 -0.000370274 -0.000099105 10 1 -0.000028260 -0.000063969 -0.000328610 11 6 0.000027675 0.000378097 -0.000027488 12 1 0.000012419 0.000007866 -0.000029065 13 1 0.000039611 0.000076261 0.000340037 14 6 0.000016918 0.000000195 0.000031416 15 1 -0.000015100 -0.000029870 0.000000435 16 1 0.000009130 0.000001692 0.000039832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378098 RMS 0.000152251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 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 = 0.524233093 at pt 511 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.51160 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001433 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07226 -13.51160 2 -0.07221 -13.19729 3 -0.07215 -12.88298 4 -0.07208 -12.56867 5 -0.07201 -12.25436 6 -0.07193 -11.94005 7 -0.07185 -11.62574 8 -0.07176 -11.31144 9 -0.07167 -10.99718 10 -0.07156 -10.68297 11 -0.07145 -10.36886 12 -0.07132 -10.05483 13 -0.07117 -9.74082 14 -0.07098 -9.42678 15 -0.07077 -9.11265 16 -0.07050 -8.79844 17 -0.07018 -8.48418 18 -0.06980 -8.16988 19 -0.06936 -7.85555 20 -0.06883 -7.54122 21 -0.06823 -7.22689 22 -0.06753 -6.91256 23 -0.06674 -6.59825 24 -0.06584 -6.28394 25 -0.06481 -5.96963 26 -0.06363 -5.65533 27 -0.06230 -5.34103 28 -0.06079 -5.02673 29 -0.05907 -4.71243 30 -0.05712 -4.39813 31 -0.05490 -4.08386 32 -0.05239 -3.76961 33 -0.04954 -3.45545 34 -0.04629 -3.14142 35 -0.04255 -2.82752 36 -0.03822 -2.51360 37 -0.03324 -2.19958 38 -0.02767 -1.88545 39 -0.02166 -1.57127 40 -0.01551 -1.25707 41 -0.00964 -0.94285 42 -0.00465 -0.62861 43 -0.00123 -0.31436 44 0.00000 0.00000 45 -0.00123 0.31436 46 -0.00465 0.62860 47 -0.00964 0.94285 48 -0.01550 1.25707 49 -0.02166 1.57127 50 -0.02766 1.88545 51 -0.03324 2.19958 52 -0.03821 2.51360 53 -0.04254 2.82752 54 -0.04629 3.14142 55 -0.04954 3.45545 56 -0.05239 3.76961 57 -0.05490 4.08385 58 -0.05712 4.39813 59 -0.05907 4.71242 60 -0.06079 5.02673 61 -0.06230 5.34103 62 -0.06363 5.65533 63 -0.06481 5.96963 64 -0.06584 6.28393 65 -0.06674 6.59824 66 -0.06754 6.91256 67 -0.06823 7.22689 68 -0.06883 7.54122 69 -0.06936 7.85555 70 -0.06980 8.16987 71 -0.07018 8.48418 72 -0.07050 8.79844 73 -0.07077 9.11265 74 -0.07098 9.42678 75 -0.07117 9.74082 76 -0.07132 10.05482 77 -0.07145 10.36885 78 -0.07156 10.68297 79 -0.07167 10.99718 80 -0.07176 11.31144 81 -0.07185 11.62574 82 -0.07193 11.94004 83 -0.07201 12.25435 84 -0.07208 12.56867 85 -0.07215 12.88298 86 -0.07221 13.19729 87 -0.07226 13.51160 -------------------------------------------------------------------------- Total number of points: 86 Total number of gradient calculations: 87 Total number of Hessian calculations: 87 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 -1.518994 -0.076596 -0.277889 2 1 0 -1.614956 -0.109093 -1.350474 3 6 0 -0.730586 1.089750 0.262282 4 1 0 -1.206421 2.017909 -0.042915 5 1 0 -0.725897 1.066240 1.346904 6 6 0 -2.066487 -1.022623 0.454700 7 1 0 -2.613766 -1.834167 0.014329 8 1 0 -1.987439 -1.027729 1.526736 9 6 0 1.518993 -0.076617 0.277889 10 1 0 1.614954 -0.109116 1.350474 11 6 0 2.066472 -1.022652 -0.454700 12 1 0 2.613741 -1.834203 -0.014329 13 1 0 1.987424 -1.027756 -1.526736 14 6 0 0.730601 1.089740 -0.262282 15 1 0 1.206449 2.017892 0.042915 16 1 0 0.725912 1.066230 -1.346904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507891 2.195522 0.000000 4 H 2.130697 2.529970 1.086758 0.000000 5 H 2.138932 3.073708 1.084887 1.751621 0.000000 6 C 1.315827 2.072938 2.506746 3.198776 2.637528 7 H 2.091165 2.415821 3.486709 4.101511 3.708391 8 H 2.093027 3.043185 2.768075 3.514215 2.451230 9 C 3.088407 3.531891 2.534021 3.452222 2.736504 10 H 3.531891 4.210397 2.850087 3.798148 2.619362 11 C 3.712392 3.897424 3.577686 4.486246 3.925121 12 H 4.498683 4.758483 4.450903 5.425239 4.628035 13 H 3.841783 3.721848 3.882267 4.656012 4.472666 14 C 2.534021 2.850087 1.552493 2.159091 2.170581 15 H 3.452222 3.798148 2.159091 2.414395 2.517934 16 H 2.736504 2.619362 2.170581 2.517934 3.060123 6 7 8 9 10 6 C 0.000000 7 H 1.073334 0.000000 8 H 1.074958 1.824830 0.000000 9 C 3.712392 4.498683 3.841783 0.000000 10 H 3.897424 4.758483 3.721848 1.077360 0.000000 11 C 4.231827 4.773173 4.512240 1.315827 2.072938 12 H 4.773173 5.227585 4.918957 2.091165 2.415821 13 H 4.512240 4.918957 5.012307 2.093027 3.043185 14 C 3.577686 4.450903 3.882267 1.507891 2.195522 15 H 4.486246 5.425239 4.656012 2.130697 2.529970 16 H 3.925121 4.628035 4.472666 2.138932 3.073708 11 12 13 14 15 11 C 0.000000 12 H 1.073334 0.000000 13 H 1.074958 1.824830 0.000000 14 C 2.506746 3.486709 2.768075 0.000000 15 H 3.198776 4.101511 3.514215 1.086758 0.000000 16 H 2.637528 3.708391 2.451230 1.084887 1.751621 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): 5.5326604 2.2748310 1.8233900 ********************************************************************** 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 -0.51982 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267896 0.398272 0.268844 -0.048455 -0.049950 0.548312 2 H 0.398272 0.462423 -0.041344 -0.000441 0.002264 -0.040426 3 C 0.268844 -0.041344 5.459646 0.387635 0.391173 -0.078620 4 H -0.048455 -0.000441 0.387635 0.504488 -0.023300 0.000915 5 H -0.049950 0.002264 0.391173 -0.023300 0.500305 0.001887 6 C 0.548312 -0.040426 -0.078620 0.000915 0.001887 5.185862 7 H -0.051179 -0.002170 0.002621 -0.000063 0.000054 0.396277 8 H -0.054759 0.002328 -0.002003 0.000067 0.002350 0.399826 9 C 0.001074 0.000144 -0.091709 0.003914 -0.001501 0.000818 10 H 0.000144 0.000013 -0.000211 -0.000032 0.001932 0.000025 11 C 0.000818 0.000025 0.000742 -0.000048 0.000118 -0.000011 12 H 0.000007 0.000000 -0.000071 0.000001 0.000000 0.000009 13 H 0.000060 0.000032 -0.000006 0.000000 0.000006 0.000002 14 C -0.091709 -0.000211 0.246644 -0.044728 -0.041275 0.000742 15 H 0.003914 -0.000032 -0.044728 -0.001539 -0.000989 -0.000048 16 H -0.001501 0.001932 -0.041275 -0.000989 0.002894 0.000118 7 8 9 10 11 12 1 C -0.051179 -0.054759 0.001074 0.000144 0.000818 0.000007 2 H -0.002170 0.002328 0.000144 0.000013 0.000025 0.000000 3 C 0.002621 -0.002003 -0.091709 -0.000211 0.000742 -0.000071 4 H -0.000063 0.000067 0.003914 -0.000032 -0.000048 0.000001 5 H 0.000054 0.002350 -0.001501 0.001932 0.000118 0.000000 6 C 0.396277 0.399826 0.000818 0.000025 -0.000011 0.000009 7 H 0.467699 -0.021811 0.000007 0.000000 0.000009 0.000000 8 H -0.021811 0.471516 0.000060 0.000032 0.000002 0.000000 9 C 0.000007 0.000060 5.267896 0.398272 0.548312 -0.051179 10 H 0.000000 0.000032 0.398272 0.462423 -0.040426 -0.002170 11 C 0.000009 0.000002 0.548312 -0.040426 5.185862 0.396277 12 H 0.000000 0.000000 -0.051179 -0.002170 0.396277 0.467699 13 H 0.000000 0.000000 -0.054759 0.002328 0.399826 -0.021811 14 C -0.000071 -0.000006 0.268844 -0.041344 -0.078620 0.002621 15 H 0.000001 0.000000 -0.048455 -0.000441 0.000915 -0.000063 16 H 0.000000 0.000006 -0.049950 0.002264 0.001887 0.000054 13 14 15 16 1 C 0.000060 -0.091709 0.003914 -0.001501 2 H 0.000032 -0.000211 -0.000032 0.001932 3 C -0.000006 0.246644 -0.044728 -0.041275 4 H 0.000000 -0.044728 -0.001539 -0.000989 5 H 0.000006 -0.041275 -0.000989 0.002894 6 C 0.000002 0.000742 -0.000048 0.000118 7 H 0.000000 -0.000071 0.000001 0.000000 8 H 0.000000 -0.000006 0.000000 0.000006 9 C -0.054759 0.268844 -0.048455 -0.049950 10 H 0.002328 -0.041344 -0.000441 0.002264 11 C 0.399826 -0.078620 0.000915 0.001887 12 H -0.021811 0.002621 -0.000063 0.000054 13 H 0.471516 -0.002003 0.000067 0.002350 14 C -0.002003 5.459646 0.387635 0.391173 15 H 0.000067 0.387635 0.504488 -0.023300 16 H 0.002350 0.391173 -0.023300 0.500305 Mulliken charges: 1 1 C -0.191790 2 H 0.217192 3 C -0.457340 4 H 0.222575 5 H 0.214034 6 C -0.415688 7 H 0.208625 8 H 0.202393 9 C -0.191790 10 H 0.217192 11 C -0.415688 12 H 0.208625 13 H 0.202393 14 C -0.457340 15 H 0.222575 16 H 0.214034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025401 3 C -0.020731 6 C -0.004670 9 C 0.025401 11 C -0.004670 14 C -0.020731 APT charges: 1 1 C -0.480147 2 H 0.423352 3 C -0.914512 4 H 0.501431 5 H 0.382131 6 C -0.903150 7 H 0.595984 8 H 0.394910 9 C -0.480147 10 H 0.423352 11 C -0.903150 12 H 0.595984 13 H 0.394910 14 C -0.914512 15 H 0.501431 16 H 0.382131 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056795 3 C -0.030950 6 C 0.087745 9 C -0.056795 11 C 0.087745 14 C -0.030950 Electronic spatial extent (au): = 723.6985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9479 YY= -38.1942 ZZ= -36.3209 XY= 0.0000 XZ= 0.5882 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1269 YY= 0.6268 ZZ= 2.5001 XY= 0.0000 XZ= 0.5882 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.6044 ZZZ= 0.0000 XYY= 0.0001 XXY= -7.6816 XXZ= 0.0000 XZZ= 0.0000 YZZ= -1.1670 YYZ= 0.0000 XYZ= 0.9344 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1915 YYYY= -258.7947 ZZZZ= -99.8131 XXXY= 0.0020 XXXZ= 37.9907 YYYX= 0.0010 YYYZ= -0.0002 ZZZX= 28.6592 ZZZY= -0.0002 XXYY= -131.7682 XXZZ= -117.7536 YYZZ= -63.0232 XXYZ= -0.0001 YYXZ= 11.5254 ZZXY= 0.0004 N-N= 2.192355568620D+02 E-N=-9.767324037056D+02 KE= 2.312753299389D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.613 0.000 52.554 -4.474 0.000 52.012 This type of calculation cannot be archived. IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 9 minutes 42.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 13:59:23 2015.