Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8708. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\ IRC\1st approach\2nd method.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # irc=(forward,maxpoints=150,calcall) rhf/3-21g geom=connectivity ----------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=150,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=150,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=150,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41253 0.00011 -0.27762 H -1.8044 0.00008 -1.27956 C -0.97698 1.20628 0.25669 H -0.82278 1.27825 1.31736 H -1.30054 2.12586 -0.19878 C -0.97721 -1.20608 0.25682 H -1.30104 -2.12564 -0.19848 H -0.82285 -1.2779 1.31748 C 1.41252 -0.00017 0.27763 H 1.80444 -0.00026 1.27956 C 0.97696 -1.20625 -0.25682 H 0.82263 -1.27804 -1.31749 H 1.30062 -2.12589 0.19844 C 0.97723 1.20609 -0.2567 H 1.301 2.12558 0.1988 H 0.82305 1.27811 -1.31737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 150 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 -1.412527 0.000111 -0.277623 2 1 0 -1.804403 0.000085 -1.279564 3 6 0 -0.976984 1.206285 0.256687 4 1 0 -0.822782 1.278253 1.317363 5 1 0 -1.300542 2.125861 -0.198775 6 6 0 -0.977213 -1.206079 0.256824 7 1 0 -1.301037 -2.125637 -0.198478 8 1 0 -0.822851 -1.277898 1.317484 9 6 0 1.412522 -0.000166 0.277635 10 1 0 1.804436 -0.000258 1.279560 11 6 0 0.976962 -1.206254 -0.256823 12 1 0 0.822625 -1.278041 -1.317487 13 1 0 1.300621 -2.125892 0.198441 14 6 0 0.977227 1.206091 -0.256695 15 1 0 1.301000 2.125576 0.198801 16 1 0 0.823054 1.278112 -1.317371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389259 2.121228 0.000000 4 H 2.127305 3.056358 1.074240 0.000000 5 H 2.130157 2.437397 1.075990 1.801491 0.000000 6 C 1.389254 2.121217 2.412364 2.705642 3.378452 7 H 2.130140 2.437379 3.378445 3.756723 4.251498 8 H 2.127297 3.056361 2.705589 2.556151 3.756701 9 C 2.879099 3.574000 2.676883 2.777044 3.479608 10 H 3.574027 4.424120 3.199736 2.922036 4.043111 11 C 2.676828 3.199569 3.146735 3.448176 4.036506 12 H 2.776850 2.921698 3.447969 4.022989 4.164841 13 H 3.479612 4.042951 4.036617 4.165217 5.000123 14 C 2.676892 3.199715 2.020520 2.392258 2.457145 15 H 3.479628 4.043118 2.457165 2.545503 2.631746 16 H 2.777082 2.922039 2.392270 3.106541 2.545505 6 7 8 9 10 6 C 0.000000 7 H 1.075987 0.000000 8 H 1.074237 1.801517 0.000000 9 C 2.676844 3.479614 2.776829 0.000000 10 H 3.199619 4.042993 2.921719 1.075849 0.000000 11 C 2.020553 2.457224 2.392259 1.389247 2.121229 12 H 2.392290 2.545691 3.106552 2.127289 3.056360 13 H 2.457233 2.631762 2.545680 2.130142 2.437410 14 C 3.146760 4.036618 3.447974 1.389261 2.121234 15 H 4.036526 5.000124 4.164833 2.130125 2.437347 16 H 3.448225 4.165236 4.023015 2.127325 3.056369 11 12 13 14 15 11 C 0.000000 12 H 1.074235 0.000000 13 H 1.075990 1.801491 0.000000 14 C 2.412345 2.705567 3.378438 0.000000 15 H 3.378415 3.756671 4.251468 1.075992 0.000000 16 H 2.705647 2.556153 3.756727 1.074239 1.801501 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): 4.5907143 4.0334949 2.4715519 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 231.7576701041 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322469 A.U. after 10 cycles NFock= 10 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=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= 4.84D-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 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 31 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= 8.88D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03226 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50793 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47900 -0.33709 -0.28107 Alpha virt. eigenvalues -- 0.14416 0.20674 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32785 0.33096 0.34110 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41868 0.53029 0.53983 Alpha virt. eigenvalues -- 0.57310 0.57358 0.88002 0.88841 0.89370 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98264 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12133 1.14692 1.20026 Alpha virt. eigenvalues -- 1.26119 1.28953 1.29577 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45972 1.48853 1.61268 1.62740 1.67686 Alpha virt. eigenvalues -- 1.77722 1.95836 2.00055 2.28245 2.30803 Alpha virt. eigenvalues -- 2.75407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303720 0.407691 0.438442 -0.049729 -0.044484 0.438457 2 H 0.407691 0.468734 -0.042378 0.002274 -0.002379 -0.042381 3 C 0.438442 -0.042378 5.373092 0.397083 0.387644 -0.112839 4 H -0.049729 0.002274 0.397083 0.474387 -0.024076 0.000555 5 H -0.044484 -0.002379 0.387644 -0.024076 0.471765 0.003385 6 C 0.438457 -0.042381 -0.112839 0.000555 0.003385 5.373098 7 H -0.044486 -0.002378 0.003385 -0.000042 -0.000062 0.387646 8 H -0.049731 0.002274 0.000556 0.001854 -0.000042 0.397084 9 C -0.052643 0.000010 -0.055789 -0.006385 0.001083 -0.055794 10 H 0.000010 0.000004 0.000217 0.000397 -0.000016 0.000216 11 C -0.055795 0.000216 -0.018452 0.000460 0.000187 0.093313 12 H -0.006388 0.000398 0.000461 -0.000005 -0.000011 -0.020999 13 H 0.001083 -0.000016 0.000187 -0.000011 0.000000 -0.010547 14 C -0.055788 0.000218 0.093333 -0.021000 -0.010550 -0.018451 15 H 0.001083 -0.000016 -0.010550 -0.000563 -0.000292 0.000187 16 H -0.006385 0.000397 -0.021000 0.000959 -0.000563 0.000460 7 8 9 10 11 12 1 C -0.044486 -0.049731 -0.052643 0.000010 -0.055795 -0.006388 2 H -0.002378 0.002274 0.000010 0.000004 0.000216 0.000398 3 C 0.003385 0.000556 -0.055789 0.000217 -0.018452 0.000461 4 H -0.000042 0.001854 -0.006385 0.000397 0.000460 -0.000005 5 H -0.000062 -0.000042 0.001083 -0.000016 0.000187 -0.000011 6 C 0.387646 0.397084 -0.055794 0.000216 0.093313 -0.020999 7 H 0.471752 -0.024072 0.001083 -0.000016 -0.010547 -0.000563 8 H -0.024072 0.474381 -0.006387 0.000398 -0.021000 0.000959 9 C 0.001083 -0.006387 5.303727 0.407693 0.438455 -0.049731 10 H -0.000016 0.000398 0.407693 0.468725 -0.042377 0.002274 11 C -0.010547 -0.021000 0.438455 -0.042377 5.373105 0.397085 12 H -0.000563 0.000959 -0.049731 0.002274 0.397085 0.474385 13 H -0.000292 -0.000563 -0.044485 -0.002378 0.387645 -0.024075 14 C 0.000187 0.000461 0.438441 -0.042377 -0.112846 0.000556 15 H 0.000000 -0.000011 -0.044490 -0.002379 0.003386 -0.000042 16 H -0.000011 -0.000005 -0.049725 0.002274 0.000555 0.001854 13 14 15 16 1 C 0.001083 -0.055788 0.001083 -0.006385 2 H -0.000016 0.000218 -0.000016 0.000397 3 C 0.000187 0.093333 -0.010550 -0.021000 4 H -0.000011 -0.021000 -0.000563 0.000959 5 H 0.000000 -0.010550 -0.000292 -0.000563 6 C -0.010547 -0.018451 0.000187 0.000460 7 H -0.000292 0.000187 0.000000 -0.000011 8 H -0.000563 0.000461 -0.000011 -0.000005 9 C -0.044485 0.438441 -0.044490 -0.049725 10 H -0.002378 -0.042377 -0.002379 0.002274 11 C 0.387645 -0.112846 0.003386 0.000555 12 H -0.024075 0.000556 -0.000042 0.001854 13 H 0.471760 0.003385 -0.000062 -0.000042 14 C 0.003385 5.373094 0.387643 0.397084 15 H -0.000062 0.387643 0.471773 -0.024075 16 H -0.000042 0.397084 -0.024075 0.474379 Mulliken charges: 1 1 C -0.225057 2 H 0.207331 3 C -0.433392 4 H 0.223841 5 H 0.218411 6 C -0.433391 7 H 0.218415 8 H 0.223844 9 C -0.225062 10 H 0.207336 11 C -0.433389 12 H 0.223841 13 H 0.218411 14 C -0.433390 15 H 0.218407 16 H 0.223843 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017726 3 C 0.008860 6 C 0.008868 9 C -0.017726 11 C 0.008863 14 C 0.008860 APT charges: 1 1 C -0.373724 2 H 0.467476 3 C -0.980271 4 H 0.401502 5 H 0.531885 6 C -0.980236 7 H 0.531914 8 H 0.401452 9 C -0.373728 10 H 0.467500 11 C -0.980266 12 H 0.401470 13 H 0.531915 14 C -0.980278 15 H 0.531872 16 H 0.401517 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093752 3 C -0.046884 6 C -0.046870 9 C 0.093772 11 C -0.046880 14 C -0.046889 Electronic spatial extent (au): = 569.9007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3746 YY= -35.6420 ZZ= -36.8765 XY= 0.0009 XZ= 2.0260 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4102 YY= 3.3224 ZZ= 2.0878 XY= 0.0009 XZ= 2.0260 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= -0.0010 ZZZ= -0.0001 XYY= -0.0001 XXY= -0.0010 XXZ= 0.0001 XZZ= 0.0002 YZZ= 0.0006 YYZ= -0.0002 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6649 YYYY= -308.2235 ZZZZ= -86.4939 XXXY= 0.0063 XXXZ= 13.2410 YYYX= 0.0015 YYYZ= -0.0008 ZZZX= 2.6548 ZZZY= -0.0004 XXYY= -111.4869 XXZZ= -73.4661 YYZZ= -68.8235 XXYZ= -0.0002 YYXZ= 4.0269 ZZXY= 0.0004 N-N= 2.317576701041D+02 E-N=-1.001856201622D+03 KE= 2.312267689792D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.867 0.001 69.193 7.398 -0.001 45.875 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 0.000004376 -0.000002516 -0.000014811 2 1 0.000001011 0.000000104 -0.000002346 3 6 0.000019605 0.000006200 0.000010099 4 1 -0.000001248 -0.000000976 0.000000325 5 1 -0.000006296 -0.000000162 0.000003515 6 6 0.000009492 0.000006487 0.000005842 7 1 -0.000000424 -0.000003924 0.000004144 8 1 -0.000005788 -0.000003527 0.000001124 9 6 -0.000003334 0.000001772 0.000006168 10 1 -0.000003691 -0.000000729 0.000003181 11 6 -0.000003059 -0.000007575 -0.000006871 12 1 0.000001206 -0.000000621 -0.000002834 13 1 -0.000000969 -0.000002014 -0.000001134 14 6 -0.000014456 0.000007184 0.000000560 15 1 0.000002878 0.000002914 -0.000007157 16 1 0.000000698 -0.000002615 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019605 RMS 0.000005809 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 -1.412526 0.007053 -0.277624 2 1 0 -1.804397 0.002965 -1.279567 3 6 0 -0.999759 1.202802 0.259906 4 1 0 -0.812243 1.275856 1.314559 5 1 0 -1.300448 2.126975 -0.200946 6 6 0 -0.954438 -1.209566 0.253602 7 1 0 -1.301130 -2.124523 -0.196306 8 1 0 -0.833386 -1.280290 1.320291 9 6 0 1.412523 0.006776 0.277635 10 1 0 1.804432 0.002622 1.279562 11 6 0 0.954187 -1.209737 -0.253602 12 1 0 0.833161 -1.280435 -1.320294 13 1 0 1.300714 -2.124777 0.196269 14 6 0 1.000002 1.202604 -0.259915 15 1 0 1.300910 2.126690 0.200970 16 1 0 0.812513 1.275717 -1.314567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075857 0.000000 3 C 1.374457 2.111168 0.000000 4 H 2.122556 3.055177 1.073681 0.000000 5 H 2.124267 2.434914 1.075590 1.805409 0.000000 6 C 1.404353 2.131495 2.412803 2.706136 3.385091 7 H 2.136033 2.439864 3.371950 3.752905 4.251500 8 H 2.132132 3.057592 2.705151 2.556240 3.760553 9 C 2.879099 3.573999 2.692563 2.763215 3.476276 10 H 3.574026 4.424114 3.216149 2.910212 4.042902 11 C 2.661294 3.183243 3.146735 3.428932 4.027381 12 H 2.790680 2.933511 3.467434 4.022987 4.173209 13 H 3.482951 4.043154 4.045864 4.156858 5.000122 14 C 2.692573 3.216128 2.066219 2.401784 2.479922 15 H 3.476298 4.042911 2.479944 2.535629 2.632223 16 H 2.763251 2.910213 2.401794 3.090653 2.535626 6 7 8 9 10 6 C 0.000000 7 H 1.076920 0.000000 8 H 1.075863 1.797659 0.000000 9 C 2.661310 3.482953 2.790659 0.000000 10 H 3.183293 4.043197 2.933531 1.075856 0.000000 11 C 1.974869 2.434455 2.382758 1.404346 2.131507 12 H 2.382788 2.555588 3.122509 2.132123 3.057589 13 H 2.434463 2.631294 2.555576 2.136034 2.439894 14 C 3.146760 4.045865 3.467438 1.374459 2.111173 15 H 4.027402 5.000125 4.173202 2.124234 2.434864 16 H 3.428980 4.156877 4.023013 2.122577 3.055189 11 12 13 14 15 11 C 0.000000 12 H 1.075861 0.000000 13 H 1.076923 1.797632 0.000000 14 C 2.412784 2.705129 3.371943 0.000000 15 H 3.385055 3.760523 4.251470 1.075591 0.000000 16 H 2.706141 2.556242 3.752909 1.073680 1.805419 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): 4.5906222 4.0326627 2.4712237 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 231.7565083108 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.620547281 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= 7.37D-12 4.29D-07. 29 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= 7.22D-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 -0.000055110 0.003553493 -0.000367283 2 1 -0.000048606 0.000133545 0.000012382 3 6 -0.012532233 -0.001219202 0.002203366 4 1 0.000491380 -0.000161021 -0.000497057 5 1 -0.000065349 -0.000090189 -0.000007214 6 6 0.012691539 -0.002333758 -0.001539393 7 1 0.000004004 0.000189534 0.000170181 8 1 -0.000405268 -0.000070613 -0.000251371 9 6 0.000056723 0.003557654 0.000358542 10 1 0.000045977 0.000132686 -0.000011578 11 6 -0.012685577 -0.002345349 0.001538293 12 1 0.000400672 -0.000067804 0.000249714 13 1 -0.000005399 0.000191452 -0.000167131 14 6 0.012537234 -0.001220798 -0.002192632 15 1 0.000062068 -0.000087073 0.000003533 16 1 -0.000492055 -0.000162556 0.000497648 ------------------------------------------------------------------- Cartesian Forces: Max 0.012691539 RMS 0.003796376 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 = 0.000006100 at pt 1 Maximum DWI gradient std dev = 0.024406582 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 -1.412486 0.013571 -0.278084 2 1 0 -1.805966 0.005635 -1.279338 3 6 0 -1.022526 1.200133 0.263287 4 1 0 -0.800911 1.273145 1.310430 5 1 0 -1.302949 2.127873 -0.201950 6 6 0 -0.931487 -1.213429 0.250241 7 1 0 -1.301568 -2.123178 -0.193658 8 1 0 -0.841389 -1.282273 1.321297 9 6 0 1.412487 0.013294 0.278088 10 1 0 1.805968 0.005279 1.279341 11 6 0 0.931241 -1.213606 -0.250243 12 1 0 0.841129 -1.282418 -1.321299 13 1 0 1.301144 -2.123433 0.193644 14 6 0 1.022770 1.199933 -0.263287 15 1 0 1.303380 2.127618 0.201947 16 1 0 0.801170 1.272987 -1.310432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075825 0.000000 3 C 1.361279 2.102450 0.000000 4 H 2.117529 3.053460 1.072825 0.000000 5 H 2.118506 2.432630 1.075074 1.808286 0.000000 6 C 1.419865 2.142531 2.415314 2.706308 3.392162 7 H 2.141291 2.442327 3.366164 3.748059 4.251060 8 H 2.136207 3.058172 2.704539 2.555761 3.763298 9 C 2.879201 3.575482 2.708891 2.748105 3.474978 10 H 3.575484 4.426387 3.234257 2.899011 4.045367 11 C 2.645712 3.168262 3.147547 3.408809 4.019878 12 H 2.801190 2.944138 3.485280 4.019103 4.180921 13 H 3.486130 4.044346 4.055907 4.147600 5.001140 14 C 2.708901 3.234262 2.111993 2.409929 2.504756 15 H 3.474990 4.045374 2.504762 2.527232 2.637439 16 H 2.748117 2.899019 2.409931 3.071739 2.527228 6 7 8 9 10 6 C 0.000000 7 H 1.077799 0.000000 8 H 1.077041 1.792756 0.000000 9 C 2.645721 3.486137 2.801203 0.000000 10 H 3.168274 4.044359 2.944155 1.075825 0.000000 11 C 1.928793 2.411630 2.369952 1.419864 2.142534 12 H 2.369950 2.563123 3.132758 2.136202 3.058170 13 H 2.411629 2.631371 2.563123 2.141292 2.442334 14 C 3.147562 4.055917 3.485304 1.361278 2.102451 15 H 4.019896 5.001153 4.180949 2.118506 2.432631 16 H 3.408822 4.147606 4.019123 2.117529 3.053461 11 12 13 14 15 11 C 0.000000 12 H 1.077040 0.000000 13 H 1.077798 1.792755 0.000000 14 C 2.415309 2.704524 3.366161 0.000000 15 H 3.392159 3.763284 4.251059 1.075075 0.000000 16 H 2.706301 2.555741 3.748051 1.072826 1.808286 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): 4.5882837 4.0304238 2.4694506 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 231.7414308484 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.chk" B after Tr= -0.000002 0.000009 0.000000 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623967604 A.U. after 10 cycles NFock= 10 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=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= 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 -0.000006627 0.005628385 -0.000699080 2 1 -0.000162264 0.000213675 0.000034297 3 6 -0.022680943 -0.001868938 0.003944442 4 1 0.000829242 -0.000255914 -0.000673994 5 1 -0.000351556 -0.000018387 0.000004934 6 6 0.022897200 -0.003815949 -0.003346197 7 1 0.000088602 0.000252391 0.000248273 8 1 -0.000530335 -0.000134028 -0.000224960 9 6 0.000008223 0.005627938 0.000698349 10 1 0.000162022 0.000213503 -0.000034245 11 6 -0.022897186 -0.003812983 0.003346625 12 1 0.000530182 -0.000134560 0.000224323 13 1 -0.000088405 0.000252192 -0.000248075 14 6 0.022679942 -0.001872824 -0.003943876 15 1 0.000351221 -0.000018623 -0.000005060 16 1 -0.000829319 -0.000255878 0.000674244 ------------------------------------------------------------------- Cartesian Forces: Max 0.022897200 RMS 0.006823797 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 = 0.000017066 at pt 18 Maximum DWI gradient std dev = 0.017233353 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.62859 # 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 -1.412419 0.019151 -0.278774 2 1 0 -1.808440 0.007794 -1.278940 3 6 0 -1.045465 1.198205 0.266980 4 1 0 -0.790650 1.270538 1.305848 5 1 0 -1.308795 2.128710 -0.201835 6 6 0 -0.908398 -1.217102 0.246585 7 1 0 -1.300413 -2.121641 -0.191330 8 1 0 -0.846667 -1.283936 1.321004 9 6 0 1.412421 0.018874 0.278778 10 1 0 1.808440 0.007437 1.278943 11 6 0 0.908152 -1.217276 -0.246587 12 1 0 0.846406 -1.284086 -1.321006 13 1 0 1.299991 -2.121896 0.191317 14 6 0 1.045708 1.198001 -0.266980 15 1 0 1.309224 2.128454 0.201833 16 1 0 0.790909 1.270382 -1.305849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075776 0.000000 3 C 1.350063 2.095012 0.000000 4 H 2.112722 3.051483 1.072106 0.000000 5 H 2.113503 2.430655 1.074695 1.810536 0.000000 6 C 1.434699 2.153526 2.419279 2.706336 3.399391 7 H 2.145503 2.444480 3.361015 3.742763 4.250372 8 H 2.139486 3.058313 2.703980 2.555133 3.765468 9 C 2.879337 3.577786 2.726200 2.734055 3.476696 10 H 3.577786 4.429965 3.253732 2.889882 4.050884 11 C 2.629607 3.153794 3.148796 3.388982 4.014035 12 H 2.808374 2.952783 3.501806 4.013280 4.188629 13 H 3.487439 4.044697 4.065705 4.137821 5.002797 14 C 2.726208 3.253739 2.158267 2.418938 2.532617 15 H 3.476705 4.050891 2.532621 2.522764 2.648957 16 H 2.734065 2.889890 2.418939 3.053242 2.522763 6 7 8 9 10 6 C 0.000000 7 H 1.078719 0.000000 8 H 1.078264 1.787397 0.000000 9 C 2.629615 3.487445 2.808385 0.000000 10 H 3.153802 4.044706 2.952797 1.075776 0.000000 11 C 1.882305 2.387193 2.353970 1.434699 2.153528 12 H 2.353968 2.566418 3.137947 2.139482 3.058313 13 H 2.387192 2.628407 2.566420 2.145503 2.444486 14 C 3.148810 4.065714 3.501826 1.350063 2.095013 15 H 4.014050 5.002808 4.188653 2.113503 2.430657 16 H 3.388993 4.137825 4.013296 2.112721 3.051483 11 12 13 14 15 11 C 0.000000 12 H 1.078264 0.000000 13 H 1.078719 1.787396 0.000000 14 C 2.419276 2.703968 3.361013 0.000000 15 H 3.399389 3.765457 4.250372 1.074695 0.000000 16 H 2.706330 2.555115 3.742755 1.072106 1.810536 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): 4.5849359 4.0263969 2.4665759 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 231.7191382966 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.chk" B after Tr= 0.000000 0.000011 0.000000 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628959637 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= 4.44D-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 0.000099232 0.006009115 -0.001173357 2 1 -0.000314004 0.000202851 0.000058682 3 6 -0.029236061 -0.001579624 0.005335066 4 1 0.000920097 -0.000292176 -0.000776836 5 1 -0.000880195 0.000032576 0.000125109 6 6 0.029370514 -0.004493911 -0.004764716 7 1 0.000288457 0.000272283 0.000261576 8 1 -0.000355534 -0.000150070 -0.000300778 9 6 -0.000097919 0.006008741 0.001172705 10 1 0.000313888 0.000202714 -0.000058660 11 6 -0.029370664 -0.004489373 0.004764676 12 1 0.000355518 -0.000150405 0.000300772 13 1 -0.000288355 0.000272304 -0.000261448 14 6 0.029235160 -0.001585444 -0.005334571 15 1 0.000880101 0.000032409 -0.000125083 16 1 -0.000920234 -0.000291990 0.000776865 ------------------------------------------------------------------- Cartesian Forces: Max 0.029370664 RMS 0.008735994 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 = 0.010881689 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 = 0.94283 # 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 -1.412265 0.023625 -0.279719 2 1 0 -1.811893 0.009184 -1.278358 3 6 0 -1.068591 1.197046 0.271027 4 1 0 -0.782185 1.268234 1.301118 5 1 0 -1.319186 2.129524 -0.200230 6 6 0 -0.885325 -1.220427 0.242610 7 1 0 -1.297150 -2.120087 -0.189436 8 1 0 -0.848702 -1.285255 1.319464 9 6 0 1.412269 0.023347 0.279722 10 1 0 1.811893 0.008826 1.278361 11 6 0 0.885079 -1.220597 -0.242612 12 1 0 0.848440 -1.285407 -1.319466 13 1 0 1.296728 -2.120341 0.189424 14 6 0 1.068833 1.196837 -0.271027 15 1 0 1.319615 2.129265 0.200228 16 1 0 0.782444 1.268080 -1.301119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075728 0.000000 3 C 1.341026 2.089044 0.000000 4 H 2.108340 3.049459 1.071534 0.000000 5 H 2.109453 2.429189 1.074428 1.812246 0.000000 6 C 1.448502 2.164212 2.424576 2.706384 3.406833 7 H 2.148698 2.446325 3.356730 3.737333 4.249681 8 H 2.141998 3.058102 2.703588 2.554421 3.767166 9 C 2.879404 3.580926 2.744505 2.721878 3.482409 10 H 3.580925 4.434933 3.274717 2.883724 4.060449 11 C 2.612902 3.139871 3.150500 3.370038 4.010472 12 H 2.811660 2.958890 3.516710 4.005932 4.196790 13 H 3.486450 4.043858 4.075101 4.127976 5.005616 14 C 2.744513 3.274724 2.205086 2.429611 2.564674 15 H 3.482419 4.060456 2.564678 2.524064 2.669014 16 H 2.721888 2.883733 2.429612 3.036396 2.524062 6 7 8 9 10 6 C 0.000000 7 H 1.079653 0.000000 8 H 1.079425 1.781805 0.000000 9 C 2.612909 3.486455 2.811670 0.000000 10 H 3.139877 4.043865 2.958901 1.075728 0.000000 11 C 1.835694 2.360939 2.334579 1.448502 2.164214 12 H 2.334577 2.564609 3.137554 2.141996 3.058102 13 H 2.360939 2.621400 2.564611 2.148698 2.446330 14 C 3.150512 4.075110 3.516729 1.341026 2.089045 15 H 4.010486 5.005626 4.196812 2.109454 2.429191 16 H 3.370048 4.127980 4.005946 2.108340 3.049459 11 12 13 14 15 11 C 0.000000 12 H 1.079425 0.000000 13 H 1.079653 1.781805 0.000000 14 C 2.424574 2.703578 3.356728 0.000000 15 H 3.406832 3.767156 4.249682 1.074428 0.000000 16 H 2.706378 2.554406 3.737326 1.071534 1.812246 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): 4.5807290 4.0202249 2.4625675 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 231.6862344183 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.chk" B after Tr= 0.000000 0.000005 0.000000 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634825314 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. 28 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= 3.05D-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 0.000275592 0.005138843 -0.001598650 2 1 -0.000461996 0.000112274 0.000087144 3 6 -0.032431221 -0.000849533 0.006269151 4 1 0.000772375 -0.000258456 -0.000795870 5 1 -0.001562360 0.000067647 0.000309707 6 6 0.032028746 -0.004346354 -0.005684034 7 1 0.000572282 0.000261969 0.000219220 8 1 -0.000002631 -0.000125416 -0.000400029 9 6 -0.000274588 0.005138556 0.001598120 10 1 0.000461923 0.000112136 -0.000087146 11 6 -0.032028966 -0.004341053 0.005684021 12 1 0.000002648 -0.000125627 0.000400029 13 1 -0.000572179 0.000262053 -0.000219113 14 6 0.032430530 -0.000856088 -0.006268795 15 1 0.001562324 0.000067318 -0.000309656 16 1 -0.000772480 -0.000258268 0.000795901 ------------------------------------------------------------------- Cartesian Forces: Max 0.032431221 RMS 0.009579799 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 = 0.007882296 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 = 1.25704 # 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 -1.411987 0.026973 -0.280885 2 1 0 -1.816327 0.009555 -1.277542 3 6 0 -1.091963 1.196544 0.275410 4 1 0 -0.776108 1.266510 1.296486 5 1 0 -1.335055 2.130266 -0.196943 6 6 0 -0.862602 -1.223266 0.238380 7 1 0 -1.291540 -2.118646 -0.188067 8 1 0 -0.847428 -1.286168 1.316896 9 6 0 1.411991 0.026695 0.280888 10 1 0 1.816326 0.009196 1.277545 11 6 0 0.862356 -1.223432 -0.238382 12 1 0 0.847167 -1.286322 -1.316899 13 1 0 1.291119 -2.118899 0.188056 14 6 0 1.092205 1.196330 -0.275410 15 1 0 1.335484 2.130005 0.196941 16 1 0 0.776365 1.266357 -1.296486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.334083 2.084539 0.000000 4 H 2.104494 3.047558 1.071100 0.000000 5 H 2.106374 2.428319 1.074267 1.813512 0.000000 6 C 1.461012 2.174272 2.430937 2.706668 3.414513 7 H 2.151000 2.447774 3.353375 3.732137 4.249144 8 H 2.143821 3.057576 2.703396 2.553755 3.768489 9 C 2.879313 3.584834 2.763759 2.712260 3.492792 10 H 3.584833 4.441242 3.297304 2.881303 4.074832 11 C 2.595757 3.126571 3.152717 3.352639 4.009691 12 H 2.811022 2.962270 3.529914 3.997718 4.205885 13 H 3.483024 4.041598 4.083978 4.118620 5.010032 14 C 2.763767 3.297311 2.252553 2.442616 2.601920 15 H 3.492801 4.074839 2.601923 2.532477 2.699430 16 H 2.712269 2.881312 2.442618 3.022197 2.532475 6 7 8 9 10 6 C 0.000000 7 H 1.080532 0.000000 8 H 1.080455 1.776279 0.000000 9 C 2.595762 3.483028 2.811031 0.000000 10 H 3.126576 4.041603 2.962280 1.075694 0.000000 11 C 1.789632 2.333068 2.312182 1.461012 2.174273 12 H 2.312181 2.557556 3.131857 2.143819 3.057576 13 H 2.333068 2.609903 2.557558 2.151000 2.447778 14 C 3.152728 4.083985 3.529931 1.334083 2.084540 15 H 4.009703 5.010041 4.205905 2.106374 2.428321 16 H 3.352648 4.118624 3.997731 2.104493 3.047558 11 12 13 14 15 11 C 0.000000 12 H 1.080455 0.000000 13 H 1.080532 1.776279 0.000000 14 C 2.430936 2.703387 3.353373 0.000000 15 H 3.414512 3.768481 4.249145 1.074267 0.000000 16 H 2.706663 2.553742 3.732130 1.071100 1.813513 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): 4.5761415 4.0111856 2.4573525 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 231.6405724468 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640976781 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. 29 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= 4.72D-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 0.000479680 0.003721163 -0.001858748 2 1 -0.000580266 -0.000025215 0.000119622 3 6 -0.033103179 -0.000151845 0.006699475 4 1 0.000470016 -0.000166669 -0.000741358 5 1 -0.002272710 0.000072204 0.000509912 6 6 0.031430987 -0.003596317 -0.006010538 7 1 0.000842075 0.000224027 0.000150913 8 1 0.000371160 -0.000076347 -0.000466475 9 6 -0.000479016 0.003720967 0.001858303 10 1 0.000580198 -0.000025361 -0.000119633 11 6 -0.031431135 -0.003590953 0.006010535 12 1 -0.000371125 -0.000076445 0.000466477 13 1 -0.000841988 0.000224171 -0.000150820 14 6 0.033102698 -0.000158571 -0.006699192 15 1 0.002272696 0.000071722 -0.000509855 16 1 -0.000470091 -0.000166532 0.000741381 ------------------------------------------------------------------- Cartesian Forces: Max 0.033103179 RMS 0.009580614 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= -0.0033215070 Current lowest Hessian eigenvalue = 0.0004356224 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011630 at pt 45 Maximum DWI gradient std dev = 0.006453571 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.57124 # 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 -1.411577 0.029280 -0.282212 2 1 0 -1.821723 0.008711 -1.276421 3 6 0 -1.115732 1.196504 0.280081 4 1 0 -0.772876 1.265637 1.292145 5 1 0 -1.357159 2.130773 -0.191884 6 6 0 -0.840710 -1.225499 0.234045 7 1 0 -1.283769 -2.117403 -0.187196 8 1 0 -0.843215 -1.286600 1.313632 9 6 0 1.411581 0.029002 0.282214 10 1 0 1.821722 0.008351 1.276424 11 6 0 0.840464 -1.225661 -0.234047 12 1 0 0.842954 -1.286754 -1.313635 13 1 0 1.283349 -2.117655 0.187186 14 6 0 1.115974 1.196286 -0.280081 15 1 0 1.357587 2.130506 0.191883 16 1 0 0.773133 1.265486 -1.292146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075683 0.000000 3 C 1.328951 2.081339 0.000000 4 H 2.101219 3.045895 1.070796 0.000000 5 H 2.104137 2.428000 1.074195 1.814439 0.000000 6 C 1.472033 2.183385 2.438003 2.707386 3.422381 7 H 2.152582 2.448707 3.350905 3.727522 4.248812 8 H 2.145062 3.056744 2.703387 2.553296 3.769503 9 C 2.879028 3.589431 2.783950 2.705749 3.508295 10 H 3.589430 4.448787 3.321602 2.883219 4.094617 11 C 2.578543 3.114074 3.155616 3.337468 4.012103 12 H 2.806900 2.963127 3.541603 3.989448 4.216434 13 H 3.477397 4.037951 4.092416 4.110433 5.016484 14 C 2.783958 3.321609 2.300932 2.458547 2.645265 15 H 3.508303 4.094624 2.645269 2.549009 2.741738 16 H 2.705758 2.883228 2.458549 3.011429 2.549008 6 7 8 9 10 6 C 0.000000 7 H 1.081313 0.000000 8 H 1.081318 1.771103 0.000000 9 C 2.578548 3.477401 2.806909 0.000000 10 H 3.114078 4.037956 2.963135 1.075683 0.000000 11 C 1.745124 2.304293 2.287750 1.472033 2.183386 12 H 2.287748 2.545937 3.121810 2.145060 3.056744 13 H 2.304293 2.594274 2.545940 2.152582 2.448711 14 C 3.155626 4.092423 3.541618 1.328951 2.081340 15 H 4.012114 5.016493 4.216452 2.104138 2.428002 16 H 3.337477 4.110437 3.989461 2.101218 3.045895 11 12 13 14 15 11 C 0.000000 12 H 1.081318 0.000000 13 H 1.081313 1.771103 0.000000 14 C 2.438002 2.703379 3.350904 0.000000 15 H 3.422381 3.769496 4.248813 1.074195 0.000000 16 H 2.707382 2.553285 3.727517 1.070796 1.814439 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): 4.5718284 3.9980995 2.4507410 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 231.5774323979 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646984121 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. 28 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= 4.72D-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 0.000617303 0.002295687 -0.001914727 2 1 -0.000656664 -0.000173357 0.000154003 3 6 -0.032122924 0.000255061 0.006663935 4 1 0.000105912 -0.000041059 -0.000640117 5 1 -0.002896458 0.000033364 0.000683330 6 6 0.028301823 -0.002528088 -0.005712875 7 1 0.001007046 0.000174117 0.000088954 8 1 0.000643110 -0.000014574 -0.000472540 9 6 -0.000616938 0.002295559 0.001914351 10 1 0.000656588 -0.000173509 -0.000154017 11 6 -0.028301834 -0.002523186 0.005712874 12 1 -0.000643060 -0.000014590 0.000472543 13 1 -0.001006980 0.000174298 -0.000088871 14 6 0.032122584 0.000248518 -0.006663705 15 1 0.002896444 0.000032753 -0.000683274 16 1 -0.000105952 -0.000040995 0.000640135 ------------------------------------------------------------------- Cartesian Forces: Max 0.032122924 RMS 0.008984063 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 = 0.000008716 at pt 33 Maximum DWI gradient std dev = 0.005515115 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 1.88541 # 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 -1.411095 0.030686 -0.283628 2 1 0 -1.828064 0.006525 -1.274924 3 6 0 -1.140155 1.196700 0.284981 4 1 0 -0.772854 1.265856 1.288231 5 1 0 -1.386090 2.130755 -0.185068 6 6 0 -0.820299 -1.227034 0.229841 7 1 0 -1.274473 -2.116367 -0.186660 8 1 0 -0.836820 -1.286445 1.310085 9 6 0 1.411100 0.030409 0.283630 10 1 0 1.828061 0.006163 1.274927 11 6 0 0.820052 -1.227192 -0.229843 12 1 0 0.836560 -1.286599 -1.310088 13 1 0 1.274053 -2.116617 0.186651 14 6 0 1.140396 1.196476 -0.284981 15 1 0 1.386518 2.130483 0.185068 16 1 0 0.773110 1.265705 -1.288231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075693 0.000000 3 C 1.325260 2.079192 0.000000 4 H 2.098508 3.044527 1.070608 0.000000 5 H 2.102529 2.428061 1.074192 1.815136 0.000000 6 C 1.481401 2.191250 2.445370 2.708678 3.430308 7 H 2.153580 2.448969 3.349164 3.723756 4.248589 8 H 2.145821 3.055586 2.703490 2.553196 3.770203 9 C 2.878639 3.594696 2.805198 2.702814 3.529221 10 H 3.594695 4.457465 3.347787 2.889942 4.120224 11 C 2.561868 3.102704 3.159543 3.325235 4.018069 12 H 2.800145 2.962030 3.552242 3.982022 4.228966 13 H 3.470172 4.033244 4.100748 4.104197 5.025406 14 C 2.805205 3.347794 2.350696 2.477970 2.695551 15 H 3.529230 4.120232 2.695554 2.574381 2.797205 16 H 2.702823 2.889951 2.477971 3.004689 2.574379 6 7 8 9 10 6 C 0.000000 7 H 1.081971 0.000000 8 H 1.082003 1.766510 0.000000 9 C 2.561873 3.470175 2.800153 0.000000 10 H 3.102707 4.033248 2.962037 1.075693 0.000000 11 C 1.703544 2.275858 2.262768 1.481402 2.191251 12 H 2.262766 2.531218 3.108940 2.145819 3.055586 13 H 2.275859 2.575722 2.531220 2.153580 2.448972 14 C 3.159552 4.100755 3.552255 1.325260 2.079193 15 H 4.018079 5.025414 4.228982 2.102529 2.428063 16 H 3.325243 4.104201 3.982034 2.098508 3.044527 11 12 13 14 15 11 C 0.000000 12 H 1.082003 0.000000 13 H 1.081971 1.766510 0.000000 14 C 2.445369 2.703484 3.349163 0.000000 15 H 3.430308 3.770198 4.248589 1.074192 0.000000 16 H 2.708676 2.553186 3.723751 1.070608 1.815136 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): 4.5685056 3.9792210 2.4423507 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 231.4853838609 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.chk" B after Tr= 0.000000 -0.000032 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652558566 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= 5.55D-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 0.000572556 0.001139104 -0.001786115 2 1 -0.000689308 -0.000302401 0.000184783 3 6 -0.030162361 0.000333520 0.006255450 4 1 -0.000250524 0.000091362 -0.000518650 5 1 -0.003349080 -0.000053105 0.000802658 6 6 0.023394868 -0.001388707 -0.004850062 7 1 0.001017240 0.000129113 0.000055637 8 1 0.000754350 0.000052530 -0.000416487 9 6 -0.000572410 0.001139004 0.001785800 10 1 0.000689220 -0.000302554 -0.000184798 11 6 -0.023394727 -0.001384638 0.004850058 12 1 -0.000754288 0.000052560 0.000416491 13 1 -0.001017192 0.000129299 -0.000055563 14 6 0.030162086 0.000327370 -0.006255262 15 1 0.003349051 -0.000053805 -0.000802605 16 1 0.000250517 0.000091349 0.000518664 ------------------------------------------------------------------- Cartesian Forces: Max 0.030162361 RMS 0.008013477 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 = 0.000006370 at pt 33 Maximum DWI gradient std dev = 0.005025614 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 2.19953 # 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 -1.410714 0.031346 -0.285055 2 1 0 -1.835326 0.002949 -1.273012 3 6 0 -1.165540 1.196911 0.290046 4 1 0 -0.776386 1.267351 1.284838 5 1 0 -1.422188 2.129823 -0.176632 6 6 0 -0.802201 -1.227800 0.226085 7 1 0 -1.264687 -2.115469 -0.186168 8 1 0 -0.829291 -1.285552 1.306721 9 6 0 1.410718 0.031068 0.285057 10 1 0 1.835323 0.002585 1.273015 11 6 0 0.801955 -1.227955 -0.226087 12 1 0 0.829031 -1.285706 -1.306724 13 1 0 1.264267 -2.115717 0.186160 14 6 0 1.165781 1.196682 -0.290045 15 1 0 1.422616 2.129544 0.176632 16 1 0 0.776643 1.267200 -1.284838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075715 0.000000 3 C 1.322646 2.077814 0.000000 4 H 2.096340 3.043463 1.070520 0.000000 5 H 2.101308 2.428236 1.074236 1.815713 0.000000 6 C 1.488959 2.197586 2.452617 2.710609 3.438052 7 H 2.154046 2.448378 3.347905 3.720990 4.248224 8 H 2.146165 3.054074 2.703575 2.553545 3.770498 9 C 2.878455 3.600718 2.827776 2.703957 3.555740 10 H 3.600717 4.467205 3.376066 2.901861 4.151867 11 C 2.546609 3.092965 3.165028 3.316716 4.027895 12 H 2.791933 2.959826 3.562495 3.976387 4.243930 13 H 3.462289 4.028078 4.109533 4.100794 5.037189 14 C 2.827783 3.376073 2.402408 2.501452 2.753398 15 H 3.555748 4.151874 2.753401 2.609043 2.866654 16 H 2.703965 2.901870 2.501454 3.002521 2.609042 6 7 8 9 10 6 C 0.000000 7 H 1.082498 0.000000 8 H 1.082518 1.762683 0.000000 9 C 2.546613 3.462292 2.791940 0.000000 10 H 3.092967 4.028080 2.959831 1.075715 0.000000 11 C 1.666666 2.249507 2.239147 1.488959 2.197586 12 H 2.239146 2.515513 3.095178 2.146164 3.054074 13 H 2.249507 2.556215 2.515515 2.154046 2.448380 14 C 3.165037 4.109539 3.562508 1.322646 2.077814 15 H 4.027904 5.037197 4.243945 2.101309 2.428237 16 H 3.316724 4.100798 3.976398 2.096340 3.043463 11 12 13 14 15 11 C 0.000000 12 H 1.082518 0.000000 13 H 1.082498 1.762683 0.000000 14 C 2.452616 2.703569 3.347904 0.000000 15 H 3.438052 3.770493 4.248224 1.074236 0.000000 16 H 2.710607 2.553537 3.720986 1.070520 1.815713 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): 4.5668601 3.9523133 2.4315952 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 231.3436272991 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.chk" B after Tr= 0.000000 -0.000050 0.000000 Rot= 1.000000 0.000000 -0.000192 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657534877 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 5.90D-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 0.000249200 0.000338063 -0.001522155 2 1 -0.000682943 -0.000392751 0.000204576 3 6 -0.027677588 0.000176988 0.005584302 4 1 -0.000557491 0.000206612 -0.000395517 5 1 -0.003578105 -0.000178709 0.000855672 6 6 0.017569378 -0.000366340 -0.003595681 7 1 0.000876685 0.000098561 0.000058803 8 1 0.000710040 0.000119333 -0.000314648 9 6 -0.000249189 0.000337930 0.001521896 10 1 0.000682848 -0.000392899 -0.000204590 11 6 -0.017569104 -0.000363303 0.003595673 12 1 -0.000709967 0.000119375 0.000314652 13 1 -0.000876651 0.000098722 -0.000058738 14 6 0.027677325 0.000171342 -0.005584146 15 1 0.003578049 -0.000179452 -0.000855626 16 1 0.000557512 0.000206529 0.000395528 ------------------------------------------------------------------- Cartesian Forces: Max 0.027677588 RMS 0.006884847 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 = 0.000004339 at pt 33 Maximum DWI gradient std dev = 0.004926403 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 2.51355 # 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 -1.410755 0.031412 -0.286402 2 1 0 -1.843443 -0.001938 -1.270723 3 6 0 -1.192070 1.196952 0.295171 4 1 0 -0.783788 1.270195 1.282057 5 1 0 -1.465140 2.127561 -0.166912 6 6 0 -0.787323 -1.227769 0.223126 7 1 0 -1.255698 -2.114595 -0.185327 8 1 0 -0.821800 -1.283745 1.304008 9 6 0 1.410759 0.031134 0.286404 10 1 0 1.843439 -0.002303 1.270726 11 6 0 0.787077 -1.227922 -0.223128 12 1 0 0.821541 -1.283898 -1.304011 13 1 0 1.255279 -2.114842 0.185319 14 6 0 1.192311 1.196718 -0.295170 15 1 0 1.465567 2.127273 0.166912 16 1 0 0.784045 1.270042 -1.282057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075742 0.000000 3 C 1.320808 2.076932 0.000000 4 H 2.094692 3.042676 1.070515 0.000000 5 H 2.100257 2.428226 1.074300 1.816267 0.000000 6 C 1.494598 2.202189 2.459325 2.713148 3.445258 7 H 2.153974 2.446804 3.346830 3.719236 4.247364 8 H 2.146138 3.052217 2.703463 2.554317 3.770213 9 C 2.879071 3.607710 2.852005 2.709730 3.587660 10 H 3.607709 4.477953 3.406499 2.919196 4.189251 11 C 2.533849 3.085471 3.172644 3.312670 4.041647 12 H 2.783651 2.957478 3.573042 3.973439 4.261451 13 H 3.454948 4.023245 4.119413 4.101110 5.052003 14 C 2.852011 3.406506 2.456374 2.529429 2.818682 15 H 3.587667 4.189258 2.818685 2.652872 2.949658 16 H 2.709738 2.919205 2.529431 3.005458 2.652871 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 2.533852 3.454950 2.783657 0.000000 10 H 3.085473 4.023247 2.957482 1.075742 0.000000 11 C 1.636422 2.227229 2.218951 1.494598 2.202190 12 H 2.218950 2.501286 3.082585 2.146137 3.052217 13 H 2.227229 2.538185 2.501288 2.153974 2.446806 14 C 3.172651 4.119418 3.573053 1.320808 2.076933 15 H 4.041655 5.052009 4.261464 2.100257 2.428227 16 H 3.312677 4.101114 3.973449 2.094692 3.042676 11 12 13 14 15 11 C 0.000000 12 H 1.082880 0.000000 13 H 1.082899 1.759744 0.000000 14 C 2.459325 2.703458 3.346829 0.000000 15 H 3.445259 3.770208 4.247364 1.074300 0.000000 16 H 2.713146 2.554310 3.719233 1.070515 1.816268 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): 4.5674569 3.9152551 2.4178436 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 231.1252334545 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661866986 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. 27 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= 4.16D-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 -0.000374673 -0.000128970 -0.001183694 2 1 -0.000647222 -0.000436088 0.000207219 3 6 -0.024977794 -0.000076841 0.004762008 4 1 -0.000793003 0.000286587 -0.000281713 5 1 -0.003566332 -0.000320096 0.000842669 6 6 0.011867598 0.000415619 -0.002235932 7 1 0.000643377 0.000082582 0.000091914 8 1 0.000566027 0.000179294 -0.000195812 9 6 0.000374622 -0.000129199 0.001183485 10 1 0.000647126 -0.000436227 -0.000207231 11 6 -0.011867233 0.000417628 0.002235920 12 1 -0.000565949 0.000179326 0.000195816 13 1 -0.000643352 0.000082699 -0.000091859 14 6 0.024977518 -0.000081934 -0.004761881 15 1 0.003566245 -0.000320831 -0.000842630 16 1 0.000793045 0.000286449 0.000281721 ------------------------------------------------------------------- Cartesian Forces: Max 0.024977794 RMS 0.005809208 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 = 0.000002425 at pt 33 Maximum DWI gradient std dev = 0.005024573 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 = 2.82745 # 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 -1.411656 0.031043 -0.287572 2 1 0 -1.852248 -0.007877 -1.268203 3 6 0 -1.219606 1.196703 0.300187 4 1 0 -0.795163 1.274252 1.279969 5 1 0 -1.513441 2.123700 -0.156518 6 6 0 -0.776215 -1.226985 0.221210 7 1 0 -1.248597 -2.113649 -0.183746 8 1 0 -0.815310 -1.280899 1.302282 9 6 0 1.411660 0.030765 0.287574 10 1 0 1.852242 -0.008244 1.268205 11 6 0 0.775970 -1.227136 -0.221212 12 1 0 0.815052 -1.281053 -1.302284 13 1 0 1.248178 -2.113895 0.183739 14 6 0 1.219847 1.196464 -0.300186 15 1 0 1.513868 2.123401 0.156520 16 1 0 0.795421 1.274098 -1.279968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075766 0.000000 3 C 1.319510 2.076318 0.000000 4 H 2.093518 3.042115 1.070578 0.000000 5 H 2.099225 2.427808 1.074357 1.816860 0.000000 6 C 1.498425 2.205090 2.465177 2.716159 3.451561 7 H 2.153386 2.444324 3.345664 3.718325 4.245705 8 H 2.145800 3.050118 2.702992 2.555329 3.769189 9 C 2.881303 3.615941 2.878043 2.720511 3.624061 10 H 3.615940 4.489612 3.438780 2.941715 4.231176 11 C 2.524505 3.080635 3.182637 3.313449 4.058779 12 H 2.776592 2.955779 3.584274 3.973714 4.281005 13 H 3.449291 4.019464 4.130808 4.105667 5.069470 14 C 2.878050 3.438787 2.512245 2.561875 2.889857 15 H 3.624068 4.231183 2.889859 2.704591 3.043451 16 H 2.720519 2.941725 2.561877 3.013840 2.704590 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 2.524508 3.449293 2.776597 0.000000 10 H 3.080636 4.019465 2.955782 1.075766 0.000000 11 C 1.614006 2.210471 2.203655 1.498425 2.205090 12 H 2.203654 2.490581 3.072759 2.145799 3.050119 13 H 2.210471 2.523674 2.490583 2.153386 2.444326 14 C 3.182643 4.130813 3.584284 1.319510 2.076318 15 H 4.058787 5.069476 4.281016 2.099226 2.427808 16 H 3.313456 4.105672 3.973724 2.093518 3.042115 11 12 13 14 15 11 C 0.000000 12 H 1.083122 0.000000 13 H 1.083193 1.757694 0.000000 14 C 2.465177 2.702988 3.345663 0.000000 15 H 3.451561 3.769185 4.245705 1.074357 0.000000 16 H 2.716158 2.555323 3.718322 1.070578 1.816860 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): 4.5705975 3.8673342 2.4008095 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 230.8106586246 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665609683 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. 26 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= 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 -0.001195024 -0.000348899 -0.000834573 2 1 -0.000595327 -0.000437221 0.000191680 3 6 -0.022288130 -0.000312778 0.003901275 4 1 -0.000948215 0.000322888 -0.000184503 5 1 -0.003345355 -0.000441185 0.000774148 6 6 0.007282371 0.000919396 -0.001076263 7 1 0.000406480 0.000074844 0.000138237 8 1 0.000401403 0.000225270 -0.000091470 9 6 0.001194957 -0.000349268 0.000834409 10 1 0.000595236 -0.000437347 -0.000191690 11 6 -0.007281962 0.000920576 0.001076249 12 1 -0.000401322 0.000225286 0.000091472 13 1 -0.000406460 0.000074916 -0.000138191 14 6 0.022287840 -0.000317320 -0.003901174 15 1 0.003345242 -0.000441869 -0.000774116 16 1 0.000948267 0.000322711 0.000184509 ------------------------------------------------------------------- Cartesian Forces: Max 0.022288130 RMS 0.004930218 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 = 0.000000847 at pt 33 Maximum DWI gradient std dev = 0.005248786 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 = 3.14135 # 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 -1.413802 0.030383 -0.288491 2 1 0 -1.861509 -0.014500 -1.265664 3 6 0 -1.247744 1.196131 0.304904 4 1 0 -0.810217 1.279162 1.278592 5 1 0 -1.564615 2.118288 -0.146208 6 6 0 -0.768595 -1.225563 0.220339 7 1 0 -1.243688 -2.112610 -0.181183 8 1 0 -0.810150 -1.277027 1.301601 9 6 0 1.413807 0.030104 0.288492 10 1 0 1.861502 -0.014869 1.265666 11 6 0 0.768351 -1.225713 -0.220341 12 1 0 0.809894 -1.277180 -1.301603 13 1 0 1.243269 -2.112854 0.181177 14 6 0 1.247985 1.195885 -0.304903 15 1 0 1.565040 2.117979 0.146210 16 1 0 0.810476 1.279005 -1.278591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075789 0.000000 3 C 1.318583 2.075817 0.000000 4 H 2.092729 3.041712 1.070697 0.000000 5 H 2.098175 2.426955 1.074376 1.817500 0.000000 6 C 1.500867 2.206658 2.470089 2.719427 3.456783 7 H 2.152411 2.441284 3.344258 3.717923 4.243196 8 H 2.145252 3.047979 2.702110 2.556292 3.767431 9 C 2.885876 3.625615 2.905812 2.736188 3.663397 10 H 3.625613 4.502049 3.472319 2.968631 4.275750 11 C 2.518772 3.078295 3.194660 3.318595 4.078060 12 H 2.771451 2.955003 3.596110 3.977065 4.301446 13 H 3.445879 4.016975 4.143651 4.114232 5.088611 14 C 2.905817 3.472326 2.569149 2.598189 2.964242 15 H 3.663403 4.275757 2.964244 2.761838 3.143287 16 H 2.736196 2.968640 2.598191 3.027512 2.761837 6 7 8 9 10 6 C 0.000000 7 H 1.083413 0.000000 8 H 1.083283 1.756361 0.000000 9 C 2.518774 3.445880 2.771455 0.000000 10 H 3.078295 4.016975 2.955006 1.075789 0.000000 11 C 1.598875 2.199185 2.193309 1.500867 2.206658 12 H 2.193308 2.484045 3.066140 2.145252 3.047979 13 H 2.199186 2.513216 2.484047 2.152411 2.441285 14 C 3.194666 4.143655 3.596118 1.318583 2.075818 15 H 4.078067 5.088617 4.301455 2.098175 2.426956 16 H 3.318602 4.114236 3.977074 2.092728 3.041712 11 12 13 14 15 11 C 0.000000 12 H 1.083283 0.000000 13 H 1.083413 1.756360 0.000000 14 C 2.470089 2.702107 3.344257 0.000000 15 H 3.456784 3.767428 4.243196 1.074376 0.000000 16 H 2.719426 2.556288 3.717921 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): 4.5762425 3.8100811 2.3808414 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 230.4025597361 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668862760 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 4.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-12 2.54D-07. 27 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= 3.05D-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 -0.002009516 -0.000435017 -0.000527061 2 1 -0.000539116 -0.000412372 0.000164097 3 6 -0.019757285 -0.000481416 0.003099771 4 1 -0.001027102 0.000320587 -0.000109319 5 1 -0.002994373 -0.000511130 0.000668771 6 6 0.004244775 0.001199544 -0.000273169 7 1 0.000234410 0.000068440 0.000180958 8 1 0.000275742 0.000253750 -0.000019191 9 6 0.002009453 -0.000435527 0.000526935 10 1 0.000539033 -0.000412485 -0.000164105 11 6 -0.004244358 0.001200182 0.000273156 12 1 -0.000275664 0.000253755 0.000019192 13 1 -0.000234394 0.000068479 -0.000180923 14 6 0.019756992 -0.000485439 -0.003099691 15 1 0.002994246 -0.000511738 -0.000668746 16 1 0.001027156 0.000320387 0.000109324 ------------------------------------------------------------------- Cartesian Forces: Max 0.019757285 RMS 0.004261199 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 = 0.005696653 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 3.45537 # 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 -1.417361 0.029519 -0.289134 2 1 0 -1.871037 -0.021529 -1.263276 3 6 0 -1.276119 1.195261 0.309191 4 1 0 -0.828376 1.284497 1.277853 5 1 0 -1.616345 2.111641 -0.136600 6 6 0 -0.763515 -1.223619 0.220323 7 1 0 -1.240445 -2.111527 -0.177578 8 1 0 -0.805992 -1.272232 1.301798 9 6 0 1.417365 0.029240 0.289135 10 1 0 1.871029 -0.021900 1.263278 11 6 0 0.763271 -1.223768 -0.220325 12 1 0 0.805737 -1.272385 -1.301800 13 1 0 1.240026 -2.111771 0.177572 14 6 0 1.276358 1.195010 -0.309190 15 1 0 1.616768 2.111321 0.136602 16 1 0 0.828635 1.284336 -1.277853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.317913 2.075369 0.000000 4 H 2.092205 3.041411 1.070861 0.000000 5 H 2.097163 2.425836 1.074354 1.818170 0.000000 6 C 1.502471 2.207417 2.474195 2.722723 3.461022 7 H 2.151238 2.438130 3.342613 3.717668 4.240062 8 H 2.144619 3.046011 2.700890 2.556939 3.765137 9 C 2.893107 3.636777 2.935108 2.756190 3.704193 10 H 3.636775 4.515145 3.506608 2.998945 4.321277 11 C 2.516072 3.077775 3.207990 3.327051 4.098114 12 H 2.768142 2.954868 3.608142 3.982785 4.321551 13 H 3.444510 4.015454 4.157496 4.125959 5.108304 14 C 2.935114 3.506614 2.626316 2.637540 3.039364 15 H 3.704199 4.321284 3.039366 2.822201 3.244636 16 H 2.756198 2.998954 2.637542 3.045869 2.822201 6 7 8 9 10 6 C 0.000000 7 H 1.083590 0.000000 8 H 1.083400 1.755482 0.000000 9 C 2.516074 3.444511 2.768146 0.000000 10 H 3.077776 4.015454 2.954869 1.075816 0.000000 11 C 1.589102 2.191990 2.186731 1.502471 2.207418 12 H 2.186730 2.480906 3.062089 2.144619 3.046011 13 H 2.191990 2.505767 2.480907 2.151238 2.438131 14 C 3.207995 4.157500 3.608150 1.317913 2.075370 15 H 4.098120 5.108309 4.321560 2.097163 2.425836 16 H 3.327057 4.125964 3.982793 2.092205 3.041411 11 12 13 14 15 11 C 0.000000 12 H 1.083400 0.000000 13 H 1.083590 1.755482 0.000000 14 C 2.474195 2.700888 3.342612 0.000000 15 H 3.461023 3.765135 4.240062 1.074354 0.000000 16 H 2.722723 2.556935 3.717667 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): 4.5841753 3.7463523 2.3587155 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 229.9231970690 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.chk" B after Tr= 0.000000 -0.000101 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671714323 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. 26 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= 4.72D-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 -0.002639290 -0.000472978 -0.000285726 2 1 -0.000483793 -0.000379046 0.000133664 3 6 -0.017449345 -0.000589838 0.002410191 4 1 -0.001044989 0.000294300 -0.000057266 5 1 -0.002601069 -0.000526569 0.000548915 6 6 0.002514561 0.001348101 0.000212856 7 1 0.000139934 0.000060767 0.000212684 8 1 0.000204113 0.000267583 0.000023495 9 6 0.002639231 -0.000473597 0.000285633 10 1 0.000483719 -0.000379147 -0.000133671 11 6 -0.002514151 0.001348441 -0.000212867 12 1 -0.000204038 0.000267585 -0.000023494 13 1 -0.000139921 0.000060787 -0.000212658 14 6 0.017449058 -0.000593388 -0.002410129 15 1 0.002600940 -0.000527093 -0.000548895 16 1 0.001045038 0.000294092 0.000057270 ------------------------------------------------------------------- Cartesian Forces: Max 0.017449345 RMS 0.003737166 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 = 0.000000455 at pt 70 Maximum DWI gradient std dev = 0.006134316 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 = 3.76953 # 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 -1.422267 0.028478 -0.289516 2 1 0 -1.880688 -0.028862 -1.261121 3 6 0 -1.304526 1.194129 0.312993 4 1 0 -0.849041 1.289934 1.277627 5 1 0 -1.667199 2.104117 -0.128050 6 6 0 -0.759979 -1.221213 0.220962 7 1 0 -1.238084 -2.110461 -0.172941 8 1 0 -0.802256 -1.266602 1.302677 9 6 0 1.422271 0.028197 0.289517 10 1 0 1.880678 -0.029235 1.261123 11 6 0 0.759736 -1.221361 -0.220964 12 1 0 0.802002 -1.266755 -1.302679 13 1 0 1.237666 -2.110705 0.172935 14 6 0 1.304766 1.193872 -0.312992 15 1 0 1.667620 2.103787 0.128053 16 1 0 0.849301 1.289769 -1.277627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.317431 2.074971 0.000000 4 H 2.091841 3.041178 1.071058 0.000000 5 H 2.096269 2.424670 1.074304 1.818848 0.000000 6 C 1.503642 2.207772 2.477676 2.725864 3.464488 7 H 2.150016 2.435186 3.340787 3.717282 4.236605 8 H 2.143997 3.044352 2.699434 2.557086 3.762559 9 C 2.902873 3.649284 2.965699 2.779784 3.745482 10 H 3.649282 4.528752 3.541341 3.031806 4.366741 11 C 2.515538 3.078282 3.221938 3.337745 4.117943 12 H 2.766134 2.954815 3.619918 3.990060 4.340447 13 H 3.444591 4.014314 4.171844 4.139932 5.127724 14 C 2.965704 3.541347 2.683331 2.679213 3.113732 15 H 3.745487 4.366748 3.113733 2.884001 3.344639 16 H 2.779791 3.031814 2.679215 3.068174 2.884001 6 7 8 9 10 6 C 0.000000 7 H 1.083746 0.000000 8 H 1.083492 1.754848 0.000000 9 C 2.515540 3.444592 2.766137 0.000000 10 H 3.078282 4.014314 2.954816 1.075851 0.000000 11 C 1.582667 2.187256 2.182509 1.503642 2.207772 12 H 2.182509 2.479940 3.059661 2.143996 3.044352 13 H 2.187256 2.499794 2.479941 2.150016 2.435187 14 C 3.221943 4.171848 3.619925 1.317431 2.074971 15 H 4.117948 5.127728 4.340455 2.096269 2.424670 16 H 3.337751 4.139936 3.990067 2.091841 3.041178 11 12 13 14 15 11 C 0.000000 12 H 1.083492 0.000000 13 H 1.083746 1.754848 0.000000 14 C 2.477676 2.699432 3.340787 0.000000 15 H 3.464488 3.762557 4.236604 1.074304 0.000000 16 H 2.725864 2.557084 3.717281 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): 4.5942257 3.6788887 2.3352423 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 229.3998963181 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674225329 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= 5.00D-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 -0.003010301 -0.000499523 -0.000109774 2 1 -0.000429003 -0.000347015 0.000106335 3 6 -0.015372542 -0.000659246 0.001840987 4 1 -0.001021278 0.000258521 -0.000024356 5 1 -0.002224167 -0.000505844 0.000432780 6 6 0.001605090 0.001429297 0.000501483 7 1 0.000098754 0.000053040 0.000235017 8 1 0.000172441 0.000272936 0.000047686 9 6 0.003010242 -0.000500202 0.000109706 10 1 0.000428937 -0.000347104 -0.000106340 11 6 -0.001604693 0.001429491 -0.000501493 12 1 -0.000172370 0.000272941 -0.000047686 13 1 -0.000098742 0.000053053 -0.000234998 14 6 0.015372266 -0.000662371 -0.001840941 15 1 0.002224044 -0.000506289 -0.000432765 16 1 0.001021321 0.000258315 0.000024359 ------------------------------------------------------------------- Cartesian Forces: Max 0.015372542 RMS 0.003299755 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 = 0.006333074 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 4.08376 # 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 -1.428310 0.027250 -0.289668 2 1 0 -1.890303 -0.036507 -1.259225 3 6 0 -1.332874 1.192758 0.316302 4 1 0 -0.871734 1.295299 1.277793 5 1 0 -1.716537 2.095981 -0.120719 6 6 0 -0.757290 -1.218364 0.222145 7 1 0 -1.236023 -2.109439 -0.167236 8 1 0 -0.798440 -1.260143 1.304129 9 6 0 1.428314 0.026968 0.289669 10 1 0 1.890292 -0.036882 1.259227 11 6 0 0.757048 -1.218512 -0.222147 12 1 0 0.798188 -1.260296 -1.304132 13 1 0 1.235605 -2.109683 0.167231 14 6 0 1.333113 1.192495 -0.316300 15 1 0 1.716956 2.095641 0.120722 16 1 0 0.871995 1.295129 -1.277793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.317086 2.074633 0.000000 4 H 2.091568 3.040995 1.071275 0.000000 5 H 2.095534 2.423612 1.074242 1.819511 0.000000 6 C 1.504584 2.207931 2.480659 2.728734 3.467360 7 H 2.148815 2.432605 3.338816 3.716592 4.233038 8 H 2.143434 3.043064 2.697804 2.556628 3.759875 9 C 2.914779 3.662830 2.997322 2.806292 3.786730 10 H 3.662828 4.542631 3.576300 3.066568 4.411640 11 C 2.516401 3.079145 3.236035 3.349925 4.137000 12 H 2.764816 2.954261 3.631074 3.998255 4.357625 13 H 3.445531 4.012996 4.186338 4.155494 5.146423 14 C 2.997326 3.576306 2.740014 2.722693 3.186676 15 H 3.786734 4.411646 3.186677 2.946299 3.441971 16 H 2.806299 3.066576 2.722695 3.093803 2.946300 6 7 8 9 10 6 C 0.000000 7 H 1.083890 0.000000 8 H 1.083572 1.754338 0.000000 9 C 2.516402 3.445532 2.764818 0.000000 10 H 3.079144 4.012996 2.954261 1.075892 0.000000 11 C 1.578168 2.183827 2.179632 1.504585 2.207931 12 H 2.179631 2.480240 3.058144 2.143433 3.043064 13 H 2.183827 2.494157 2.480241 2.148815 2.432606 14 C 3.236039 4.186341 3.631080 1.317086 2.074633 15 H 4.137004 5.146426 4.357631 2.095534 2.423612 16 H 3.349930 4.155498 3.998261 2.091568 3.040995 11 12 13 14 15 11 C 0.000000 12 H 1.083572 0.000000 13 H 1.083890 1.754338 0.000000 14 C 2.480659 2.697802 3.338815 0.000000 15 H 3.467361 3.759874 4.233038 1.074242 0.000000 16 H 2.728734 2.556626 3.716591 1.071276 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): 4.6063124 3.6097340 2.3110768 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 228.8554684152 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676439217 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. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 9.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 -0.003137435 -0.000520320 0.000013332 2 1 -0.000373053 -0.000318514 0.000083532 3 6 -0.013515097 -0.000702538 0.001379955 4 1 -0.000973107 0.000222294 -0.000004682 5 1 -0.001889159 -0.000468500 0.000329882 6 6 0.001129272 0.001467848 0.000690178 7 1 0.000083178 0.000046912 0.000252306 8 1 0.000162571 0.000274789 0.000062329 9 6 0.003137372 -0.000521012 -0.000013380 10 1 0.000372993 -0.000318591 -0.000083536 11 6 -0.001128889 0.001467975 -0.000690187 12 1 -0.000162504 0.000274800 -0.000062329 13 1 -0.000083168 0.000046922 -0.000252293 14 6 0.013514835 -0.000705283 -0.001379920 15 1 0.001889047 -0.000468876 -0.000329872 16 1 0.000973144 0.000222096 0.000004684 ------------------------------------------------------------------- Cartesian Forces: Max 0.013515097 RMS 0.002918292 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 = 0.006342427 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.39803 # 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 -1.435226 0.025826 -0.289620 2 1 0 -1.899667 -0.044499 -1.257603 3 6 0 -1.361117 1.191160 0.319128 4 1 0 -0.896126 1.300523 1.278266 5 1 0 -1.764171 2.087388 -0.114668 6 6 0 -0.755039 -1.215083 0.223850 7 1 0 -1.233974 -2.108461 -0.160360 8 1 0 -0.794196 -1.252795 1.306130 9 6 0 1.435229 0.025542 0.289620 10 1 0 1.899655 -0.044876 1.257605 11 6 0 0.754798 -1.215231 -0.223852 12 1 0 0.793947 -1.252948 -1.306132 13 1 0 1.233556 -2.108704 0.160355 14 6 0 1.361355 1.190892 -0.319127 15 1 0 1.764588 2.087039 0.114671 16 1 0 0.896388 1.300348 -1.278265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075938 0.000000 3 C 1.316841 2.074360 0.000000 4 H 2.091350 3.040857 1.071504 0.000000 5 H 2.094959 2.422726 1.074177 1.820144 0.000000 6 C 1.505377 2.207973 2.483227 2.731295 3.469764 7 H 2.147648 2.430438 3.336701 3.715502 4.229462 8 H 2.142944 3.042166 2.696014 2.555504 3.757172 9 C 2.928315 3.677002 3.029701 2.835175 3.827639 10 H 3.677000 4.556437 3.611254 3.102727 4.455705 11 C 2.518085 3.079844 3.250021 3.363172 4.155048 12 H 2.763651 2.952670 3.641350 4.006953 4.372802 13 H 3.446896 4.011065 4.200791 4.172302 5.164223 14 C 3.029705 3.611259 2.796287 2.767653 3.257979 15 H 3.827644 4.455710 3.257979 3.008647 3.536204 16 H 2.835181 3.102736 2.767656 3.122333 3.008649 6 7 8 9 10 6 C 0.000000 7 H 1.084029 0.000000 8 H 1.083644 1.753898 0.000000 9 C 2.518086 3.446897 2.763653 0.000000 10 H 3.079843 4.011064 2.952670 1.075938 0.000000 11 C 1.574816 2.181078 2.177530 1.505377 2.207973 12 H 2.177530 2.481362 3.057141 2.142943 3.042166 13 H 2.181079 2.488285 2.481363 2.147647 2.430439 14 C 3.250025 4.200793 3.641355 1.316841 2.074360 15 H 4.155051 5.164226 4.372807 2.094959 2.422726 16 H 3.363177 4.172306 4.006959 2.091350 3.040857 11 12 13 14 15 11 C 0.000000 12 H 1.083644 0.000000 13 H 1.084029 1.753898 0.000000 14 C 2.483227 2.696012 3.336700 0.000000 15 H 3.469764 3.757171 4.229461 1.074177 0.000000 16 H 2.731296 2.555502 3.715501 1.071504 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): 4.6203666 3.5402806 2.2866951 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 228.3059440451 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678390817 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 3.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-12 2.22D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-15 9.96D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 -0.003075571 -0.000531427 0.000098225 2 1 -0.000315342 -0.000292563 0.000064525 3 6 -0.011861190 -0.000725235 0.001010343 4 1 -0.000913011 0.000189511 0.000006804 5 1 -0.001600965 -0.000426331 0.000242744 6 6 0.000867316 0.001469576 0.000830711 7 1 0.000076466 0.000042914 0.000267356 8 1 0.000162561 0.000275315 0.000071873 9 6 0.003075503 -0.000532096 -0.000098259 10 1 0.000315288 -0.000292628 -0.000064528 11 6 -0.000866952 0.001469673 -0.000830718 12 1 -0.000162497 0.000275332 -0.000071873 13 1 -0.000076457 0.000042924 -0.000267347 14 6 0.011860944 -0.000727642 -0.001010318 15 1 0.001600864 -0.000426648 -0.000242736 16 1 0.000913041 0.000189324 -0.000006803 ------------------------------------------------------------------- Cartesian Forces: Max 0.011861190 RMS 0.002579047 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 = 0.006287234 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 = 4.71232 # 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 -1.442742 0.024202 -0.289394 2 1 0 -1.908515 -0.052852 -1.256281 3 6 0 -1.389229 1.189348 0.321492 4 1 0 -0.922021 1.305598 1.279001 5 1 0 -1.810107 2.078426 -0.109926 6 6 0 -0.752999 -1.211393 0.226103 7 1 0 -1.231849 -2.107514 -0.152155 8 1 0 -0.789291 -1.244468 1.308702 9 6 0 1.442746 0.023916 0.289395 10 1 0 1.908501 -0.053231 1.256283 11 6 0 0.752758 -1.211541 -0.226105 12 1 0 0.789043 -1.244620 -1.308704 13 1 0 1.231431 -2.107758 0.152150 14 6 0 1.389467 1.189074 -0.321490 15 1 0 1.810521 2.078068 0.109929 16 1 0 0.922284 1.305418 -1.279001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.316667 2.074147 0.000000 4 H 2.091170 3.040758 1.071738 0.000000 5 H 2.094518 2.422016 1.074114 1.820736 0.000000 6 C 1.506047 2.207917 2.485447 2.733571 3.471787 7 H 2.146514 2.428705 3.334428 3.713966 4.225904 8 H 2.142529 3.041668 2.694062 2.553691 3.754490 9 C 2.942964 3.691335 3.062571 2.866034 3.868012 10 H 3.691333 4.569746 3.645937 3.139870 4.498725 11 C 2.520176 3.079967 3.263777 3.377310 4.172009 12 H 2.762203 2.949556 3.650563 4.015915 4.385805 13 H 3.448393 4.008188 4.215144 4.190244 5.181098 14 C 3.062575 3.645942 2.852117 2.813916 3.327608 15 H 3.868016 4.498731 3.327609 3.070867 3.627297 16 H 2.866040 3.139878 2.813919 3.153543 3.070869 6 7 8 9 10 6 C 0.000000 7 H 1.084163 0.000000 8 H 1.083711 1.753513 0.000000 9 C 2.520177 3.448394 2.762205 0.000000 10 H 3.079966 4.008188 2.949555 1.075988 0.000000 11 C 1.572195 2.178738 2.175921 1.506047 2.207917 12 H 2.175921 2.483183 3.056461 2.142529 3.041669 13 H 2.178738 2.482005 2.483183 2.146514 2.428706 14 C 3.263780 4.215147 3.650567 1.316667 2.074147 15 H 4.172012 5.181100 4.385809 2.094518 2.422016 16 H 3.377314 4.190248 4.015920 2.091170 3.040758 11 12 13 14 15 11 C 0.000000 12 H 1.083711 0.000000 13 H 1.084163 1.753513 0.000000 14 C 2.485447 2.694061 3.334428 0.000000 15 H 3.471787 3.754489 4.225904 1.074114 0.000000 16 H 2.733571 2.553689 3.713965 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): 4.6362795 3.4714697 2.2624332 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 227.7618082331 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680110123 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= 8.95D-15 1.03D-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 -0.002885159 -0.000529653 0.000157449 2 1 -0.000256723 -0.000267847 0.000048449 3 6 -0.010394188 -0.000731090 0.000716613 4 1 -0.000849007 0.000161022 0.000013454 5 1 -0.001355871 -0.000384612 0.000170474 6 6 0.000713130 0.001438129 0.000942987 7 1 0.000071739 0.000040924 0.000280699 8 1 0.000166187 0.000274679 0.000077751 9 6 0.002885088 -0.000530274 -0.000157473 10 1 0.000256674 -0.000267900 -0.000048452 11 6 -0.000712787 0.001438214 -0.000942993 12 1 -0.000166125 0.000274701 -0.000077751 13 1 -0.000071731 0.000040933 -0.000280692 14 6 0.010393959 -0.000733195 -0.000716595 15 1 0.001355782 -0.000384881 -0.000170469 16 1 0.000849031 0.000160848 -0.000013452 ------------------------------------------------------------------- Cartesian Forces: Max 0.010394188 RMS 0.002275584 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 = 0.006256600 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.02661 # 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 -1.450610 0.022382 -0.289005 2 1 0 -1.916550 -0.061552 -1.255297 3 6 0 -1.417195 1.187333 0.323416 4 1 0 -0.949318 1.310534 1.279990 5 1 0 -1.854403 2.069147 -0.106514 6 6 0 -0.751034 -1.207326 0.228949 7 1 0 -1.229651 -2.106586 -0.142464 8 1 0 -0.783558 -1.235077 1.311880 9 6 0 1.450614 0.022095 0.289006 10 1 0 1.916535 -0.061933 1.255298 11 6 0 0.750794 -1.207473 -0.228951 12 1 0 0.783312 -1.235228 -1.311883 13 1 0 1.229234 -2.106829 0.142459 14 6 0 1.417432 1.187053 -0.323415 15 1 0 1.854815 2.068780 0.106517 16 1 0 0.949582 1.310349 -1.279989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.316543 2.073983 0.000000 4 H 2.091022 3.040697 1.071970 0.000000 5 H 2.094182 2.421455 1.074052 1.821281 0.000000 6 C 1.506608 2.207762 2.487385 2.735621 3.473505 7 H 2.145415 2.427425 3.331984 3.711964 4.222364 8 H 2.142195 3.041584 2.691956 2.551202 3.751859 9 C 2.958242 3.705356 3.095689 2.898586 3.907684 10 H 3.705354 4.582098 3.680057 3.177639 4.540485 11 C 2.522366 3.079163 3.277252 3.392292 4.187873 12 H 2.760122 2.944482 3.658584 4.025012 4.396516 13 H 3.449821 4.004102 4.229401 4.209327 5.197074 14 C 3.095692 3.680062 2.907490 2.861409 3.395591 15 H 3.907687 4.540490 3.395592 3.132913 3.715331 16 H 2.898591 3.177646 2.861411 3.187368 3.132915 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 2.522367 3.449822 2.760123 0.000000 10 H 3.079162 4.004102 2.944481 1.076041 0.000000 11 C 1.570082 2.176705 2.174663 1.506608 2.207762 12 H 2.174663 2.485725 3.056013 2.142195 3.041584 13 H 2.176705 2.475338 2.485725 2.145415 2.427425 14 C 3.277255 4.229403 3.658587 1.316543 2.073983 15 H 4.187876 5.197077 4.396520 2.094182 2.421455 16 H 3.392296 4.209330 4.025016 2.091022 3.040697 11 12 13 14 15 11 C 0.000000 12 H 1.083775 0.000000 13 H 1.084293 1.753181 0.000000 14 C 2.487385 2.691955 3.331984 0.000000 15 H 3.473505 3.751859 4.222363 1.074052 0.000000 16 H 2.735621 2.551200 3.711963 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): 4.6539052 3.4039566 2.2385332 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 227.2299566034 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681623758 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 1.04D-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 -0.002617953 -0.000514496 0.000199972 2 1 -0.000199033 -0.000243565 0.000035001 3 6 -0.009096999 -0.000724329 0.000485828 4 1 -0.000785562 0.000136342 0.000017073 5 1 -0.001148052 -0.000345346 0.000111329 6 6 0.000617099 0.001379727 0.001031349 7 1 0.000067240 0.000040753 0.000291496 8 1 0.000170244 0.000272269 0.000080034 9 6 0.002617881 -0.000515055 -0.000199989 10 1 0.000198989 -0.000243606 -0.000035004 11 6 -0.000616781 0.001379806 -0.001031352 12 1 -0.000170184 0.000272294 -0.000080034 13 1 -0.000067232 0.000040762 -0.000291491 14 6 0.009096788 -0.000726168 -0.000485815 15 1 0.001147974 -0.000345573 -0.000111325 16 1 0.000785582 0.000136182 -0.000017071 ------------------------------------------------------------------- Cartesian Forces: Max 0.009096999 RMS 0.002004251 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 = 0.006312886 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.34091 # 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 -1.458609 0.020383 -0.288457 2 1 0 -1.923487 -0.070557 -1.254688 3 6 0 -1.444999 1.185124 0.324929 4 1 0 -0.977973 1.315338 1.281244 5 1 0 -1.897126 2.059586 -0.104441 6 6 0 -0.749054 -1.202918 0.232426 7 1 0 -1.227413 -2.105658 -0.131163 8 1 0 -0.776883 -1.224566 1.315688 9 6 0 1.458612 0.020094 0.288458 10 1 0 1.923470 -0.070939 1.254690 11 6 0 0.748815 -1.203065 -0.232428 12 1 0 0.776639 -1.224716 -1.315690 13 1 0 1.226996 -2.105901 0.131159 14 6 0 1.445236 1.184838 -0.324927 15 1 0 1.897535 2.059210 0.104445 16 1 0 0.978238 1.315147 -1.281243 --------------------------------------------------------------------- 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 2.090905 3.040667 1.072198 0.000000 5 H 2.093922 2.421007 1.073993 1.821777 0.000000 6 C 1.507067 2.207497 2.489104 2.737524 3.474979 7 H 2.144351 2.426616 3.329356 3.709492 4.218826 8 H 2.141945 3.041919 2.689719 2.548085 3.749315 9 C 2.973720 3.718617 3.128831 2.932615 3.946502 10 H 3.718616 4.593044 3.713319 3.215718 4.580756 11 C 2.524418 3.077140 3.290428 3.408131 4.202651 12 H 2.757139 2.937088 3.665329 4.034180 4.404859 13 H 3.451034 3.998592 4.243577 4.229594 5.212190 14 C 3.128834 3.713323 2.962393 2.910113 3.461962 15 H 3.946504 4.580760 3.461962 3.194801 3.800406 16 H 2.932620 3.215725 2.910115 3.223834 3.194803 6 7 8 9 10 6 C 0.000000 7 H 1.084419 0.000000 8 H 1.083835 1.752906 0.000000 9 C 2.524418 3.451034 2.757139 0.000000 10 H 3.077139 3.998592 2.937087 1.076096 0.000000 11 C 1.568343 2.174950 2.173678 1.507067 2.207497 12 H 2.173678 2.489054 3.055745 2.141945 3.041919 13 H 2.174950 2.468388 2.489054 2.144351 2.426616 14 C 3.290430 4.243579 3.665332 1.316454 2.073855 15 H 4.202653 5.212192 4.404862 2.093922 2.421007 16 H 3.408134 4.229596 4.034184 2.090905 3.040667 11 12 13 14 15 11 C 0.000000 12 H 1.083835 0.000000 13 H 1.084419 1.752906 0.000000 14 C 2.489104 2.689718 3.329355 0.000000 15 H 3.474979 3.749315 4.218825 1.073993 0.000000 16 H 2.737524 2.548084 3.709491 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): 4.6730875 3.3382066 2.2151757 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 226.7151531470 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682955632 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= 8.16D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002314212 -0.000487075 0.000231128 2 1 -0.000144504 -0.000219381 0.000024350 3 6 -0.007952619 -0.000709294 0.000307701 4 1 -0.000724698 0.000114598 0.000018401 5 1 -0.000971988 -0.000309285 0.000063836 6 6 0.000553951 0.001301933 0.001094125 7 1 0.000063056 0.000042275 0.000298477 8 1 0.000172840 0.000267406 0.000078420 9 6 0.002314140 -0.000487566 -0.000231141 10 1 0.000144464 -0.000219412 -0.000024352 11 6 -0.000553659 0.001302010 -0.001094127 12 1 -0.000172783 0.000267434 -0.000078420 13 1 -0.000063047 0.000042284 -0.000298474 14 6 0.007952424 -0.000710897 -0.000307691 15 1 0.000971919 -0.000309477 -0.000063834 16 1 0.000724715 0.000114450 -0.000018399 ------------------------------------------------------------------- Cartesian Forces: Max 0.007952619 RMS 0.001762360 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 = 0.006524061 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.65520 # 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 -1.466553 0.018224 -0.287751 2 1 0 -1.929084 -0.079799 -1.254481 3 6 0 -1.472626 1.182726 0.326062 4 1 0 -1.007954 1.320001 1.282785 5 1 0 -1.938338 2.049770 -0.103695 6 6 0 -0.746999 -1.198206 0.236549 7 1 0 -1.225162 -2.104707 -0.118199 8 1 0 -0.769207 -1.212920 1.320115 9 6 0 1.466555 0.017933 0.287752 10 1 0 1.929065 -0.080182 1.254483 11 6 0 0.746761 -1.198353 -0.236551 12 1 0 0.768966 -1.213069 -1.320117 13 1 0 1.224745 -2.104949 0.118194 14 6 0 1.472862 1.182435 -0.326061 15 1 0 1.938745 2.049385 0.103698 16 1 0 1.008219 1.319803 -1.282784 --------------------------------------------------------------------- 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 2.090818 3.040664 1.072419 0.000000 5 H 2.093713 2.420631 1.073938 1.822224 0.000000 6 C 1.507432 2.207110 2.490660 2.739357 3.476263 7 H 2.143327 2.426293 3.326533 3.706556 4.215270 8 H 2.141785 3.042667 2.687389 2.544422 3.746898 9 C 2.989035 3.730738 3.161803 2.967940 3.984330 10 H 3.730736 4.602197 3.745451 3.253828 4.619323 11 C 2.526151 3.073677 3.303294 3.424838 4.216362 12 H 2.753072 2.927129 3.670760 4.043388 4.410815 13 H 3.451918 3.991505 4.257679 4.251058 5.226472 14 C 3.161806 3.745455 3.016814 2.960026 3.526755 15 H 3.984332 4.619327 3.526755 3.256575 3.882626 16 H 2.967945 3.253834 2.960029 3.262989 3.256578 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 2.526151 3.451918 2.753073 0.000000 10 H 3.073676 3.991504 2.927128 1.076155 0.000000 11 C 1.566889 2.173468 2.172920 1.507432 2.207110 12 H 2.172920 2.493225 3.055618 2.141784 3.042668 13 H 2.173468 2.461286 2.493225 2.143327 2.426293 14 C 3.303296 4.257680 3.670762 1.316385 2.073751 15 H 4.216364 5.226474 4.410818 2.093713 2.420631 16 H 3.424841 4.251061 4.043392 2.090818 3.040664 11 12 13 14 15 11 C 0.000000 12 H 1.083893 0.000000 13 H 1.084541 1.752690 0.000000 14 C 2.490660 2.687389 3.326532 0.000000 15 H 3.476263 3.746897 4.215270 1.073938 0.000000 16 H 2.739357 2.544421 3.706555 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): 4.6936868 3.2745383 2.1924936 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 226.2207574955 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684127190 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= 7.84D-15 1.03D-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 -0.002003831 -0.000449043 0.000253461 2 1 -0.000095286 -0.000195237 0.000016819 3 6 -0.006944697 -0.000689607 0.000174164 4 1 -0.000666942 0.000094956 0.000017632 5 1 -0.000822958 -0.000276752 0.000026986 6 6 0.000508934 0.001211807 0.001128049 7 1 0.000059635 0.000045319 0.000300431 8 1 0.000172710 0.000259568 0.000072735 9 6 0.002003764 -0.000449466 -0.000253471 10 1 0.000095252 -0.000195257 -0.000016821 11 6 -0.000508669 0.001211884 -0.001128049 12 1 -0.000172656 0.000259598 -0.000072736 13 1 -0.000059626 0.000045328 -0.000300428 14 6 0.006944518 -0.000691003 -0.000174157 15 1 0.000822898 -0.000276915 -0.000026985 16 1 0.000666955 0.000094821 -0.000017630 ------------------------------------------------------------------- Cartesian Forces: Max 0.006944697 RMS 0.001547447 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 = 0.006984839 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.96949 # 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 -1.474297 0.015936 -0.286889 2 1 0 -1.933180 -0.089187 -1.254680 3 6 0 -1.500060 1.180140 0.326862 4 1 0 -1.039214 1.324490 1.284630 5 1 0 -1.978115 2.039716 -0.104212 6 6 0 -0.744828 -1.193227 0.241301 7 1 0 -1.222909 -2.103699 -0.103607 8 1 0 -0.760537 -1.200178 1.325113 9 6 0 1.474300 0.015644 0.286889 10 1 0 1.933159 -0.089571 1.254682 11 6 0 0.744591 -1.193373 -0.241303 12 1 0 0.760299 -1.200325 -1.325115 13 1 0 1.222492 -2.103940 0.103603 14 6 0 1.500295 1.179843 -0.326860 15 1 0 1.978520 2.039324 0.104215 16 1 0 1.039479 1.324286 -1.284629 --------------------------------------------------------------------- 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 2.090761 3.040683 1.072630 0.000000 5 H 2.093535 2.420294 1.073887 1.822626 0.000000 6 C 1.507708 2.206591 2.492100 2.741186 3.477398 7 H 2.142344 2.426461 3.323508 3.703164 4.211676 8 H 2.141713 3.043801 2.685016 2.540324 3.744646 9 C 3.003905 3.741436 3.194442 3.004382 4.021069 10 H 3.741434 4.609281 3.776242 3.291727 4.656020 11 C 2.527444 3.068651 3.315845 3.442393 4.229041 12 H 2.747840 2.914518 3.674895 4.052617 4.414451 13 H 3.452395 3.982767 4.271687 4.273672 5.239939 14 C 3.194444 3.776246 3.070745 3.011133 3.590026 15 H 4.021071 4.656023 3.590026 3.318295 3.962121 16 H 3.004387 3.291733 3.011135 3.304853 3.318297 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 2.527444 3.452395 2.747840 0.000000 10 H 3.068650 3.982766 2.914517 1.076218 0.000000 11 C 1.565655 2.172258 2.172352 1.507708 2.206591 12 H 2.172352 2.498255 3.055593 2.141713 3.043801 13 H 2.172258 2.454164 2.498255 2.142344 2.426461 14 C 3.315847 4.271688 3.674898 1.316329 2.073658 15 H 4.229042 5.239940 4.414453 2.093535 2.420294 16 H 3.442396 4.273674 4.052620 2.090761 3.040683 11 12 13 14 15 11 C 0.000000 12 H 1.083948 0.000000 13 H 1.084657 1.752535 0.000000 14 C 2.492100 2.685015 3.323508 0.000000 15 H 3.477398 3.744645 4.211676 1.073887 0.000000 16 H 2.741186 2.540323 3.703164 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): 4.7155969 3.2131355 2.1705721 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 225.7489081346 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685157417 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 9.96D-09. 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 -0.001707950 -0.000402117 0.000267854 2 1 -0.000053111 -0.000171208 0.000012580 3 6 -0.006057752 -0.000667766 0.000078750 4 1 -0.000612027 0.000076791 0.000014861 5 1 -0.000696940 -0.000247835 0.000000011 6 6 0.000472468 0.001115029 0.001130317 7 1 0.000057251 0.000049553 0.000296403 8 1 0.000169012 0.000248417 0.000063202 9 6 0.001707888 -0.000402476 -0.000267863 10 1 0.000053081 -0.000171220 -0.000012582 11 6 -0.000472229 0.001115105 -0.001130316 12 1 -0.000168961 0.000248448 -0.000063202 13 1 -0.000057241 0.000049563 -0.000296401 14 6 0.006057586 -0.000668979 -0.000078745 15 1 0.000696887 -0.000247972 -0.000000011 16 1 0.000612037 0.000076668 -0.000014859 ------------------------------------------------------------------- Cartesian Forces: Max 0.006057752 RMS 0.001356941 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 = 0.007806703 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 = 6.28379 # 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 -1.481747 0.013557 -0.285874 2 1 0 -1.935716 -0.098610 -1.255264 3 6 0 -1.527292 1.177356 0.327385 4 1 0 -1.071676 1.328751 1.286790 5 1 0 -2.016562 2.029435 -0.105870 6 6 0 -0.742523 -1.188011 0.246621 7 1 0 -1.220645 -2.102593 -0.087536 8 1 0 -0.750954 -1.186432 1.330587 9 6 0 1.481749 0.013264 0.285875 10 1 0 1.935694 -0.098995 1.255265 11 6 0 0.742287 -1.188158 -0.246623 12 1 0 0.750718 -1.186578 -1.330589 13 1 0 1.220228 -2.102835 0.087531 14 6 0 1.527527 1.177054 -0.327383 15 1 0 2.016965 2.029036 0.105873 16 1 0 1.071942 1.328540 -1.286789 --------------------------------------------------------------------- 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 2.090733 3.040718 1.072830 0.000000 5 H 2.093369 2.419964 1.073840 1.822984 0.000000 6 C 1.507903 2.205938 2.493462 2.743061 3.478418 7 H 2.141403 2.427110 3.320280 3.699336 4.208026 8 H 2.141724 3.045266 2.682650 2.535927 3.742590 9 C 3.018146 3.750559 3.226634 3.041762 4.056673 10 H 3.750558 4.614172 3.805563 3.329223 4.690761 11 C 2.528238 3.062054 3.328083 3.460729 4.240751 12 H 2.741469 2.899358 3.677824 4.061855 4.415939 13 H 3.452422 3.972405 4.285563 4.297304 5.252606 14 C 3.226636 3.805567 3.124203 3.063400 3.651875 15 H 4.056674 4.690764 3.651875 3.380039 4.039081 16 H 3.041766 3.329228 3.063402 3.349388 3.380042 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 2.528238 3.452422 2.741469 0.000000 10 H 3.062053 3.972404 2.899357 1.076284 0.000000 11 C 1.564593 2.171314 2.171949 1.507903 2.205938 12 H 2.171949 2.504104 3.055630 2.141724 3.045266 13 H 2.171314 2.447143 2.504104 2.141403 2.427111 14 C 3.328084 4.285565 3.677826 1.316279 2.073567 15 H 4.240752 5.252607 4.415941 2.093369 2.419964 16 H 3.460731 4.297306 4.061858 2.090733 3.040718 11 12 13 14 15 11 C 0.000000 12 H 1.084000 0.000000 13 H 1.084768 1.752436 0.000000 14 C 2.493462 2.682650 3.320280 0.000000 15 H 3.478418 3.742589 4.208026 1.073840 0.000000 16 H 2.743061 2.535926 3.699335 1.072830 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): 4.7387553 3.1540443 2.1494429 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 225.3004301900 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686062747 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. 23 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= 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 -0.001440135 -0.000347987 0.000274489 2 1 -0.000019083 -0.000147435 0.000011446 3 6 -0.005277103 -0.000645164 0.000015994 4 1 -0.000559357 0.000059717 0.000010373 5 1 -0.000590436 -0.000222399 -0.000017882 6 6 0.000438111 0.001015759 0.001099715 7 1 0.000055850 0.000054428 0.000285820 8 1 0.000161302 0.000233819 0.000050553 9 6 0.001440081 -0.000348288 -0.000274497 10 1 0.000019057 -0.000147440 -0.000011448 11 6 -0.000437898 0.001015833 -0.001099713 12 1 -0.000161254 0.000233848 -0.000050553 13 1 -0.000055839 0.000054437 -0.000285819 14 6 0.005276950 -0.000646218 -0.000015990 15 1 0.000590389 -0.000222516 0.000017882 16 1 0.000559364 0.000059606 -0.000010372 ------------------------------------------------------------------- Cartesian Forces: Max 0.005277103 RMS 0.001188064 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 = 0.009074328 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.59809 # 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 -1.488858 0.011134 -0.284720 2 1 0 -1.936746 -0.107942 -1.256189 3 6 0 -1.554335 1.174363 0.327707 4 1 0 -1.105237 1.332702 1.289270 5 1 0 -2.053826 2.018932 -0.108476 6 6 0 -0.740087 -1.182588 0.252408 7 1 0 -1.218346 -2.101344 -0.070240 8 1 0 -0.740614 -1.171836 1.336401 9 6 0 1.488860 0.010839 0.284721 10 1 0 1.936722 -0.108327 1.256190 11 6 0 0.739852 -1.182733 -0.252410 12 1 0 0.740382 -1.171979 -1.336403 13 1 0 1.217929 -2.101585 0.070236 14 6 0 1.554569 1.174056 -0.327705 15 1 0 2.054227 2.018525 0.108479 16 1 0 1.105503 1.332485 -1.289269 --------------------------------------------------------------------- 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 2.090731 3.040761 1.073017 0.000000 5 H 2.093205 2.419618 1.073798 1.823301 0.000000 6 C 1.508024 2.205158 2.494772 2.745014 3.479350 7 H 2.140500 2.428214 3.316852 3.695096 4.204303 8 H 2.141803 3.046986 2.680346 2.531379 3.740747 9 C 3.031677 3.758096 3.258324 3.079899 4.091169 10 H 3.758095 4.616905 3.833387 3.366181 4.723560 11 C 2.528540 3.054002 3.340020 3.479734 4.251590 12 H 2.734100 2.881948 3.679716 4.071105 4.415577 13 H 3.451995 3.960555 4.299253 4.321744 5.264502 14 C 3.258325 3.833391 3.177239 3.116784 3.712464 15 H 4.091171 4.723563 3.712464 3.441922 4.113778 16 H 3.079903 3.366186 3.116786 3.396503 3.441925 6 7 8 9 10 6 C 0.000000 7 H 1.084871 0.000000 8 H 1.084047 1.752385 0.000000 9 C 2.528540 3.451995 2.734100 0.000000 10 H 3.054001 3.960554 2.881947 1.076353 0.000000 11 C 1.563669 2.170615 2.171686 1.508024 2.205158 12 H 2.171686 2.510677 3.055688 2.141803 3.046986 13 H 2.170615 2.440322 2.510677 2.140500 2.428215 14 C 3.340022 4.299254 3.679718 1.316229 2.073469 15 H 4.251591 5.264503 4.415578 2.093205 2.419618 16 H 3.479736 4.321746 4.071107 2.090731 3.040761 11 12 13 14 15 11 C 0.000000 12 H 1.084047 0.000000 13 H 1.084871 1.752385 0.000000 14 C 2.494772 2.680345 3.316852 0.000000 15 H 3.479350 3.740747 4.204303 1.073798 0.000000 16 H 2.745014 2.531379 3.695096 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): 4.7631487 3.0971737 2.1290786 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 224.8747120935 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686857046 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= 4.16D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001207339 -0.000288259 0.000273446 2 1 0.000006494 -0.000124070 0.000012792 3 6 -0.004588836 -0.000622426 -0.000019034 4 1 -0.000508402 0.000043522 0.000004767 5 1 -0.000500270 -0.000200064 -0.000027726 6 6 0.000401654 0.000916861 0.001037358 7 1 0.000055071 0.000059185 0.000268593 8 1 0.000149568 0.000215879 0.000035996 9 6 0.001207295 -0.000288510 -0.000273453 10 1 -0.000006515 -0.000124070 -0.000012793 11 6 -0.000401465 0.000916932 -0.001037355 12 1 -0.000149524 0.000215907 -0.000035996 13 1 -0.000055060 0.000059195 -0.000268592 14 6 0.004588694 -0.000623341 0.000019037 15 1 0.000500228 -0.000200163 0.000027726 16 1 0.000508406 0.000043421 -0.000004766 ------------------------------------------------------------------- Cartesian Forces: Max 0.004588836 RMS 0.001037921 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 = 0.010812028 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.91240 # 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 -1.495634 0.008719 -0.283448 2 1 0 -1.936412 -0.117036 -1.257402 3 6 0 -1.581221 1.171139 0.327924 4 1 0 -1.139783 1.336240 1.292085 5 1 0 -2.090093 2.008203 -0.111775 6 6 0 -0.737544 -1.176980 0.258520 7 1 0 -1.215977 -2.099901 -0.052079 8 1 0 -0.729746 -1.156590 1.342388 9 6 0 1.495635 0.008423 0.283449 10 1 0 1.936386 -0.117421 1.257403 11 6 0 0.737310 -1.177125 -0.258522 12 1 0 0.729517 -1.156731 -1.342390 13 1 0 1.215561 -2.100142 0.052075 14 6 0 1.581454 1.170826 -0.327922 15 1 0 2.090492 2.007789 0.111778 16 1 0 1.140050 1.336016 -1.292083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.316177 2.073358 0.000000 4 H 2.090752 3.040808 1.073188 0.000000 5 H 2.093034 2.419240 1.073761 1.823580 0.000000 6 C 1.508082 2.204265 2.496051 2.747058 3.480215 7 H 2.139631 2.429729 3.313232 3.690481 4.200496 8 H 2.141932 3.048872 2.678146 2.526829 3.739124 9 C 3.044513 3.764161 3.289518 3.118633 4.124654 10 H 3.764160 4.617663 3.859777 3.402521 4.754520 11 C 2.528416 3.044723 3.351693 3.499266 4.261697 12 H 2.725973 2.862755 3.680820 4.080397 4.413777 13 H 3.451152 3.947452 4.312698 4.346722 5.275670 14 C 3.289520 3.859780 3.229961 3.171264 3.772026 15 H 4.124655 4.754523 3.772026 3.504108 4.186557 16 H 3.118636 3.402526 3.171266 3.446094 3.504110 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 2.528416 3.451152 2.725973 0.000000 10 H 3.044722 3.947451 2.862753 1.076423 0.000000 11 C 1.562858 2.170130 2.171540 1.508082 2.204265 12 H 2.171540 2.517820 3.055728 2.141932 3.048873 13 H 2.170130 2.433768 2.517820 2.139631 2.429730 14 C 3.351695 4.312699 3.680822 1.316177 2.073358 15 H 4.261698 5.275671 4.413778 2.093034 2.419240 16 H 3.499268 4.346723 4.080399 2.090752 3.040808 11 12 13 14 15 11 C 0.000000 12 H 1.084088 0.000000 13 H 1.084967 1.752368 0.000000 14 C 2.496051 2.678146 3.313232 0.000000 15 H 3.480215 3.739124 4.200495 1.073761 0.000000 16 H 2.747058 2.526828 3.690480 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): 4.7888100 3.0423118 2.1093965 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 224.4697403077 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687551775 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= 6.58D-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= 3.89D-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 -0.001010779 -0.000224530 0.000264960 2 1 0.000024034 -0.000101256 0.000015705 3 6 -0.003979877 -0.000599723 -0.000031043 4 1 -0.000458754 0.000028122 -0.000001177 5 1 -0.000423691 -0.000180264 -0.000030804 6 6 0.000360953 0.000820146 0.000946834 7 1 0.000054322 0.000063011 0.000245223 8 1 0.000134230 0.000195031 0.000021043 9 6 0.001010744 -0.000224740 -0.000264966 10 1 -0.000024050 -0.000101253 -0.000015706 11 6 -0.000360786 0.000820211 -0.000946831 12 1 -0.000134191 0.000195056 -0.000021043 13 1 -0.000054310 0.000063021 -0.000245222 14 6 0.003979744 -0.000600514 0.000031046 15 1 0.000423654 -0.000180348 0.000030804 16 1 0.000458756 0.000028031 0.000001177 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979877 RMS 0.000903709 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 = 0.012973970 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.22672 # 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 -1.502113 0.006377 -0.282090 2 1 0 -1.934910 -0.125723 -1.258857 3 6 0 -1.608008 1.167655 0.328153 4 1 0 -1.175211 1.339230 1.295268 5 1 0 -2.125579 1.997246 -0.115458 6 6 0 -0.734935 -1.171208 0.264787 7 1 0 -1.213507 -2.098217 -0.033486 8 1 0 -0.718632 -1.140934 1.348364 9 6 0 1.502114 0.006080 0.282090 10 1 0 1.934883 -0.126108 1.258858 11 6 0 0.734703 -1.171352 -0.264789 12 1 0 0.718406 -1.141073 -1.348366 13 1 0 1.213091 -2.098458 0.033482 14 6 0 1.608240 1.167337 -0.328151 15 1 0 2.125975 1.996824 0.115461 16 1 0 1.175478 1.338999 -1.295267 --------------------------------------------------------------------- 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 2.090794 3.040853 1.073343 0.000000 5 H 2.092853 2.418824 1.073727 1.823824 0.000000 6 C 1.508092 2.203286 2.497309 2.749188 3.481030 7 H 2.138789 2.431603 3.309432 3.685526 4.196595 8 H 2.142089 3.050834 2.676080 2.522399 3.737706 9 C 3.056743 3.768956 3.320277 3.157830 4.157276 10 H 3.768954 4.616730 3.884857 3.438201 4.783799 11 C 2.527982 3.034526 3.363157 3.519172 4.271244 12 H 2.717405 2.842364 3.681459 4.089803 4.411049 13 H 3.449964 3.933413 4.325844 4.371932 5.286179 14 C 3.320278 3.884860 3.282527 3.226862 3.830847 15 H 4.157277 4.783801 3.830847 3.566820 4.257821 16 H 3.157832 3.438205 3.226863 3.498087 3.566822 6 7 8 9 10 6 C 0.000000 7 H 1.085055 0.000000 8 H 1.084123 1.752371 0.000000 9 C 2.527982 3.449964 2.717405 0.000000 10 H 3.034525 3.933412 2.842363 1.076494 0.000000 11 C 1.562141 2.169816 2.171490 1.508092 2.203286 12 H 2.171490 2.525336 3.055721 2.142089 3.050835 13 H 2.169816 2.427522 2.525336 2.138789 2.431603 14 C 3.363158 4.325844 3.681460 1.316121 2.073232 15 H 4.271245 5.286179 4.411050 2.092853 2.418824 16 H 3.519174 4.371933 4.089805 2.090794 3.040853 11 12 13 14 15 11 C 0.000000 12 H 1.084123 0.000000 13 H 1.085055 1.752371 0.000000 14 C 2.497309 2.676080 3.309431 0.000000 15 H 3.481030 3.737706 4.196595 1.073727 0.000000 16 H 2.749188 2.522398 3.685525 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): 4.8158123 2.9891604 2.0902717 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 224.0823819611 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688156384 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 9.32D-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= 6.43D-15 9.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000847367 -0.000158290 0.000249648 2 1 0.000034709 -0.000079112 0.000019166 3 6 -0.003438341 -0.000577116 -0.000024707 4 1 -0.000410400 0.000013465 -0.000006646 5 1 -0.000358202 -0.000162331 -0.000028646 6 6 0.000315523 0.000726719 0.000834166 7 1 0.000052955 0.000065138 0.000216803 8 1 0.000116123 0.000171986 0.000007238 9 6 0.000847344 -0.000158466 -0.000249653 10 1 -0.000034722 -0.000079107 -0.000019167 11 6 -0.000315375 0.000726776 -0.000834162 12 1 -0.000116089 0.000172008 -0.000007238 13 1 -0.000052942 0.000065148 -0.000216802 14 6 0.003438215 -0.000577799 0.000024709 15 1 0.000358169 -0.000162402 0.000028646 16 1 0.000410400 0.000013384 0.000006646 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438341 RMS 0.000782993 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 = 0.015485164 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.54105 # 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 -1.508349 0.004180 -0.280690 2 1 0 -1.932437 -0.133801 -1.260536 3 6 0 -1.634769 1.163875 0.328531 4 1 0 -1.211452 1.341498 1.298900 5 1 0 -2.160498 1.986061 -0.119179 6 6 0 -0.732320 -1.165291 0.271022 7 1 0 -1.210913 -2.096251 -0.014952 8 1 0 -0.707594 -1.125132 1.354147 9 6 0 1.508350 0.003881 0.280690 10 1 0 1.932408 -0.134185 1.260537 11 6 0 0.732089 -1.165435 -0.271024 12 1 0 0.707371 -1.125269 -1.354149 13 1 0 1.210498 -2.096491 0.014948 14 6 0 1.635001 1.163551 -0.328529 15 1 0 2.160893 1.985632 0.119182 16 1 0 1.211719 1.341259 -1.298899 --------------------------------------------------------------------- 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 2.090854 3.040895 1.073482 0.000000 5 H 2.092662 2.418372 1.073697 1.824034 0.000000 6 C 1.508068 2.202254 2.498546 2.751380 3.481805 7 H 2.137965 2.433781 3.305459 3.680262 4.192594 8 H 2.142252 3.052793 2.674153 2.518171 3.736461 9 C 3.068488 3.772711 3.350682 3.197388 4.189198 10 H 3.772710 4.614416 3.908753 3.473178 4.811543 11 C 2.527381 3.023756 3.374488 3.539311 4.280426 12 H 2.708761 2.821410 3.682012 4.099450 4.407970 13 H 3.448529 3.918807 4.338648 4.397060 5.296115 14 C 3.350683 3.908755 3.335135 3.283669 3.889237 15 H 4.189199 4.811545 3.889237 3.630337 4.327960 16 H 3.197390 3.473182 3.283670 3.552509 3.630339 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 2.527381 3.448529 2.708761 0.000000 10 H 3.023755 3.918807 2.821409 1.076563 0.000000 11 C 1.561507 2.169619 2.171518 1.508068 2.202254 12 H 2.171518 2.532996 3.055649 2.142252 3.052793 13 H 2.169619 2.421596 2.532996 2.137965 2.433781 14 C 3.374488 4.338648 3.682013 1.316064 2.073090 15 H 4.280426 5.296116 4.407971 2.092662 2.418372 16 H 3.539312 4.397061 4.099451 2.090854 3.040895 11 12 13 14 15 11 C 0.000000 12 H 1.084151 0.000000 13 H 1.085136 1.752380 0.000000 14 C 2.498546 2.674153 3.305458 0.000000 15 H 3.481805 3.736461 4.192594 1.073697 0.000000 16 H 2.751380 2.518171 3.680261 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): 4.8442537 2.9373877 2.0715618 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 223.7089092138 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688678869 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 9.08D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 7.20D-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= 6.13D-15 9.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000711136 -0.000090874 0.000228566 2 1 0.000040233 -0.000057711 0.000022353 3 6 -0.002953970 -0.000554802 -0.000004713 4 1 -0.000363709 -0.000000515 -0.000011077 5 1 -0.000301685 -0.000145587 -0.000022911 6 6 0.000266375 0.000637191 0.000707137 7 1 0.000050400 0.000065009 0.000184921 8 1 0.000096393 0.000147680 -0.000004097 9 6 0.000711125 -0.000091022 -0.000228571 10 1 -0.000040242 -0.000057705 -0.000022353 11 6 -0.000266247 0.000637240 -0.000707134 12 1 -0.000096363 0.000147698 0.000004097 13 1 -0.000050387 0.000065019 -0.000184920 14 6 0.002953851 -0.000555388 0.000004714 15 1 0.000301656 -0.000145647 0.000022910 16 1 0.000363706 -0.000000587 0.000011077 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953970 RMS 0.000673908 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 = 0.018285060 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.85537 # 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 -1.514385 0.002213 -0.279306 2 1 0 -1.929116 -0.141016 -1.262473 3 6 0 -1.661583 1.159751 0.329224 4 1 0 -1.248495 1.342814 1.303123 5 1 0 -2.195029 1.974667 -0.122565 6 6 0 -0.729768 -1.159252 0.277028 7 1 0 -1.208200 -2.093969 0.003004 8 1 0 -0.696977 -1.109468 1.359561 9 6 0 1.514385 0.001913 0.279306 10 1 0 1.929087 -0.141400 1.262473 11 6 0 0.729538 -1.159396 -0.277030 12 1 0 0.696757 -1.109603 -1.359563 13 1 0 1.207785 -2.094208 -0.003008 14 6 0 1.661814 1.159423 -0.329222 15 1 0 2.195421 1.974232 0.122569 16 1 0 1.248763 1.342569 -1.303121 --------------------------------------------------------------------- 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 2.090930 3.040933 1.073608 0.000000 5 H 2.092467 2.417894 1.073669 1.824212 0.000000 6 C 1.508023 2.201205 2.499756 2.753595 3.482544 7 H 2.137155 2.436222 3.301314 3.674699 4.188484 8 H 2.142400 3.054690 2.672343 2.514169 3.735338 9 C 3.079853 3.775607 3.380807 3.237240 4.220546 10 H 3.775606 4.610974 3.931521 3.507359 4.837809 11 C 2.526763 3.012746 3.385772 3.559572 4.289441 12 H 2.700415 2.800500 3.682898 4.109532 4.405146 13 H 3.446960 3.904019 4.351081 4.421811 5.305580 14 C 3.380808 3.931523 3.387996 3.341867 3.947476 15 H 4.220547 4.837811 3.947475 3.694990 4.397287 16 H 3.237242 3.507362 3.341869 3.609544 3.694991 6 7 8 9 10 6 C 0.000000 7 H 1.085210 0.000000 8 H 1.084174 1.752381 0.000000 9 C 2.526763 3.446960 2.700415 0.000000 10 H 3.012746 3.904019 2.800499 1.076631 0.000000 11 C 1.560947 2.169488 2.171605 1.508023 2.201205 12 H 2.171605 2.540556 3.055508 2.142400 3.054690 13 H 2.169488 2.415993 2.540556 2.137155 2.436223 14 C 3.385773 4.351082 3.682899 1.316005 2.072937 15 H 4.289442 5.305581 4.405147 2.092467 2.417894 16 H 3.559574 4.421812 4.109533 2.090930 3.040933 11 12 13 14 15 11 C 0.000000 12 H 1.084174 0.000000 13 H 1.085211 1.752381 0.000000 14 C 2.499757 2.672343 3.301314 0.000000 15 H 3.482544 3.735337 4.188484 1.073669 0.000000 16 H 2.753595 2.514169 3.674699 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): 4.8742343 2.8866899 2.0531360 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 223.3456828870 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689126380 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. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-15 9.18D-09. 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 -0.000595048 -0.000023363 0.000203272 2 1 0.000042592 -0.000037055 0.000024915 3 6 -0.002518566 -0.000533292 0.000024211 4 1 -0.000319379 -0.000013920 -0.000014360 5 1 -0.000252475 -0.000129416 -0.000015273 6 6 0.000215578 0.000551901 0.000574395 7 1 0.000046287 0.000062348 0.000151452 8 1 0.000076337 0.000123131 -0.000012057 9 6 0.000595049 -0.000023487 -0.000203275 10 1 -0.000042598 -0.000037048 -0.000024915 11 6 -0.000215467 0.000551940 -0.000574392 12 1 -0.000076312 0.000123145 0.000012057 13 1 -0.000046275 0.000062356 -0.000151452 14 6 0.002518453 -0.000533790 -0.000024210 15 1 0.000252449 -0.000129466 0.000015272 16 1 0.000319374 -0.000013983 0.000014359 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518566 RMS 0.000575258 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 = 0.021391736 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 8.16968 # 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 -1.520221 0.000584 -0.278010 2 1 0 -1.924941 -0.147038 -1.264764 3 6 0 -1.688515 1.155230 0.330420 4 1 0 -1.286407 1.342881 1.308159 5 1 0 -2.229269 1.963111 -0.125234 6 6 0 -0.727358 -1.153126 0.282606 7 1 0 -1.205406 -2.091348 0.019844 8 1 0 -0.687134 -1.094244 1.364450 9 6 0 1.520221 0.000282 0.278010 10 1 0 1.924911 -0.147421 1.264765 11 6 0 0.727129 -1.153269 -0.282608 12 1 0 0.686917 -1.094377 -1.364452 13 1 0 1.204991 -2.091586 -0.019848 14 6 0 1.688745 1.154896 -0.330419 15 1 0 2.229658 1.962669 0.125238 16 1 0 1.286674 1.342628 -1.308158 --------------------------------------------------------------------- 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 2.091020 3.040973 1.073721 0.000000 5 H 2.092272 2.417410 1.073642 1.824360 0.000000 6 C 1.507968 2.200176 2.500923 2.755784 3.483246 7 H 2.136353 2.438912 3.296986 3.668820 4.184253 8 H 2.142512 3.056490 2.670602 2.510353 3.734268 9 C 3.090865 3.777698 3.410666 3.277337 4.251350 10 H 3.777697 4.606504 3.953068 3.540543 4.862473 11 C 2.526259 3.001768 3.397104 3.579893 4.298474 12 H 2.692723 2.780143 3.684563 4.120326 4.403184 13 H 3.445375 3.889417 4.363128 4.445923 5.314679 14 C 3.410667 3.953070 3.441307 3.401735 4.005763 15 H 4.251351 4.862475 4.005763 3.761137 4.465956 16 H 3.277339 3.540545 3.401736 3.669586 3.761139 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 2.692723 0.000000 10 H 3.001768 3.889417 2.780142 1.076696 0.000000 11 C 1.560449 2.169369 2.171734 1.507968 2.200176 12 H 2.171734 2.547766 3.055310 2.142512 3.056491 13 H 2.169369 2.410724 2.547766 2.136353 2.438912 14 C 3.397104 4.363128 3.684564 1.315948 2.072779 15 H 4.298475 5.314680 4.403185 2.092272 2.417410 16 H 3.579894 4.445924 4.120327 2.091020 3.040973 11 12 13 14 15 11 C 0.000000 12 H 1.084191 0.000000 13 H 1.085280 1.752366 0.000000 14 C 2.500923 2.670602 3.296986 0.000000 15 H 3.483246 3.734267 4.184253 1.073642 0.000000 16 H 2.755784 2.510353 3.668820 1.073721 1.824360 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): 4.9058265 2.8368526 2.0349063 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 222.9898696616 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689505771 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 2.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-12 1.46D-07. 24 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= 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 -0.000492772 0.000043578 0.000175871 2 1 0.000043691 -0.000017082 0.000027150 3 6 -0.002126246 -0.000513487 0.000057431 4 1 -0.000278338 -0.000026941 -0.000017090 5 1 -0.000209411 -0.000113366 -0.000007263 6 6 0.000165831 0.000471135 0.000444278 7 1 0.000040499 0.000057149 0.000118278 8 1 0.000057228 0.000099296 -0.000016225 9 6 0.000492785 0.000043475 -0.000175874 10 1 -0.000043693 -0.000017074 -0.000027149 11 6 -0.000165736 0.000471165 -0.000444276 12 1 -0.000057208 0.000099306 0.000016225 13 1 -0.000040488 0.000057157 -0.000118278 14 6 0.002126139 -0.000513907 -0.000057430 15 1 0.000209388 -0.000113408 0.000007263 16 1 0.000278331 -0.000026996 0.000017089 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126246 RMS 0.000486521 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 = 0.025007378 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 8.48398 # 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 -1.525796 -0.000578 -0.276885 2 1 0 -1.919717 -0.151436 -1.267581 3 6 0 -1.715599 1.150247 0.332339 4 1 0 -1.325334 1.341313 1.314322 5 1 0 -2.263199 1.951480 -0.126800 6 6 0 -0.725172 -1.146964 0.287562 7 1 0 -1.202611 -2.088373 0.035012 8 1 0 -0.678421 -1.079792 1.368675 9 6 0 1.525795 -0.000880 0.276885 10 1 0 1.919686 -0.151818 1.267582 11 6 0 0.724945 -1.147107 -0.287564 12 1 0 0.678207 -1.079924 -1.368677 13 1 0 1.202197 -2.088611 -0.035016 14 6 0 1.715827 1.149908 -0.332337 15 1 0 2.263586 1.951031 0.126803 16 1 0 1.325601 1.341052 -1.314321 --------------------------------------------------------------------- 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 2.091123 3.041022 1.073827 0.000000 5 H 2.092085 2.416944 1.073615 1.824480 0.000000 6 C 1.507912 2.199200 2.502025 2.757889 3.483902 7 H 2.135560 2.441867 3.292449 3.662573 4.179885 8 H 2.142572 3.058187 2.668858 2.506631 3.733172 9 C 3.101430 3.778835 3.440175 3.317634 4.281489 10 H 3.778835 4.600876 3.973077 3.572363 4.885150 11 C 2.525960 2.990991 3.408572 3.600266 4.307678 12 H 2.686005 2.760710 3.687468 4.132196 4.402674 13 H 3.443883 3.875334 4.374778 4.469172 5.323507 14 C 3.440176 3.973079 3.495208 3.463637 4.064162 15 H 4.281489 4.885151 4.064162 3.829139 4.533883 16 H 3.317635 3.572365 3.463638 3.733258 3.829140 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 2.686005 0.000000 10 H 2.990991 3.875333 2.760709 1.076760 0.000000 11 C 1.560003 2.169218 2.171887 1.507912 2.199200 12 H 2.171887 2.554367 3.055083 2.142572 3.058187 13 H 2.169218 2.405827 2.554367 2.135560 2.441868 14 C 3.408573 4.374779 3.687469 1.315894 2.072629 15 H 4.307678 5.323507 4.402674 2.092085 2.416944 16 H 3.600266 4.469173 4.132197 2.091123 3.041022 11 12 13 14 15 11 C 0.000000 12 H 1.084206 0.000000 13 H 1.085348 1.752332 0.000000 14 C 2.502025 2.668858 3.292449 0.000000 15 H 3.483902 3.733172 4.179885 1.073615 0.000000 16 H 2.757889 2.506631 3.662572 1.073827 1.824480 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): 4.9390371 2.7878043 2.0168545 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 222.6400864232 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689824013 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 1.40D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-15 8.47D-09. 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 -0.000400279 0.000109691 0.000148779 2 1 0.000045072 0.000002388 0.000030217 3 6 -0.001773446 -0.000496780 0.000090598 4 1 -0.000241578 -0.000039876 -0.000020694 5 1 -0.000171893 -0.000097117 -0.000000144 6 6 0.000119814 0.000395299 0.000323825 7 1 0.000033205 0.000049662 0.000087047 8 1 0.000040125 0.000076969 -0.000016698 9 6 0.000400304 0.000109607 -0.000148781 10 1 -0.000045070 0.000002396 -0.000030216 11 6 -0.000119734 0.000395320 -0.000323824 12 1 -0.000040110 0.000076977 0.000016698 13 1 -0.000033195 0.000049668 -0.000087046 14 6 0.001773344 -0.000497130 -0.000090598 15 1 0.000171874 -0.000097151 0.000000143 16 1 0.000241568 -0.000039923 0.000020693 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773446 RMS 0.000407801 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 = 0.029729510 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 = 8.79823 # 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 -1.530960 -0.001108 -0.276022 2 1 0 -1.913043 -0.153664 -1.271155 3 6 0 -1.742807 1.144736 0.335217 4 1 0 -1.365480 1.337637 1.321997 5 1 0 -2.296648 1.939916 -0.126884 6 6 0 -0.723295 -1.140848 0.291698 7 1 0 -1.199944 -2.085045 0.047926 8 1 0 -0.671194 -1.066500 1.372112 9 6 0 1.530960 -0.001412 0.276022 10 1 0 1.913012 -0.154045 1.271155 11 6 0 0.723069 -1.140990 -0.291700 12 1 0 0.670983 -1.066630 -1.372113 13 1 0 1.199530 -2.085283 -0.047930 14 6 0 1.743035 1.144391 -0.335215 15 1 0 2.297033 1.939461 0.126887 16 1 0 1.365747 1.337368 -1.321996 --------------------------------------------------------------------- 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 2.091241 3.041092 1.073928 0.000000 5 H 2.091912 2.416524 1.073587 1.824574 0.000000 6 C 1.507858 2.198304 2.503037 2.759856 3.484502 7 H 2.134785 2.445142 3.287662 3.655874 4.175360 8 H 2.142569 3.059790 2.667034 2.502882 3.731973 9 C 3.111287 3.778637 3.469108 3.358048 4.310646 10 H 3.778636 4.593696 3.990968 3.602251 4.905143 11 C 2.525911 2.980475 3.420251 3.620725 4.317157 12 H 2.680543 2.742424 3.692086 4.145590 4.404174 13 H 3.442585 3.862065 4.386020 4.491365 5.332141 14 C 3.469109 3.990969 3.549729 3.527969 4.122536 15 H 4.310647 4.905144 4.122536 3.899293 4.600686 16 H 3.358049 3.602253 3.527969 3.801355 3.899294 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 2.980475 3.862065 2.742424 1.076825 0.000000 11 C 1.559590 2.169000 2.172046 1.507858 2.198304 12 H 2.172046 2.560087 3.054867 2.142569 3.059790 13 H 2.169000 2.401388 2.560087 2.134785 2.445142 14 C 3.420251 4.386021 3.692087 1.315846 2.072499 15 H 4.317157 5.332141 4.404175 2.091912 2.416524 16 H 3.620726 4.491366 4.145591 2.091241 3.041092 11 12 13 14 15 11 C 0.000000 12 H 1.084222 0.000000 13 H 1.085416 1.752278 0.000000 14 C 2.503037 2.667033 3.287662 0.000000 15 H 3.484502 3.731973 4.175360 1.073587 0.000000 16 H 2.759856 2.502882 3.655874 1.073928 1.824574 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): 4.9737619 2.7396604 1.9990510 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 222.2968656750 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690088481 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. 24 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= 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 -0.000316719 0.000174984 0.000124384 2 1 0.000047756 0.000021611 0.000036235 3 6 -0.001458670 -0.000484886 0.000120002 4 1 -0.000210044 -0.000053149 -0.000027581 5 1 -0.000139790 -0.000080564 0.000005283 6 6 0.000079750 0.000325066 0.000218049 7 1 0.000024858 0.000040376 0.000059017 8 1 0.000025735 0.000056757 -0.000014084 9 6 0.000316756 0.000174917 -0.000124385 10 1 -0.000047751 0.000021619 -0.000036234 11 6 -0.000079685 0.000325080 -0.000218048 12 1 -0.000025723 0.000056762 0.000014084 13 1 -0.000024850 0.000040381 -0.000059016 14 6 0.001458571 -0.000485173 -0.000120002 15 1 0.000139774 -0.000080591 -0.000005283 16 1 0.000210032 -0.000053190 0.000027580 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458670 RMS 0.000339782 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 = 0.036949571 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 9.11243 # 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 -1.535490 -0.000819 -0.275508 2 1 0 -1.904361 -0.153074 -1.275733 3 6 0 -1.770025 1.138639 0.339289 4 1 0 -1.407037 1.331321 1.331587 5 1 0 -2.329273 1.928624 -0.125136 6 6 0 -0.721811 -1.134896 0.294821 7 1 0 -1.197575 -2.081381 0.057973 8 1 0 -0.665803 -1.054819 1.374649 9 6 0 1.535489 -0.001123 0.275508 10 1 0 1.904330 -0.153453 1.275733 11 6 0 0.721586 -1.135038 -0.294823 12 1 0 0.665594 -1.054948 -1.374651 13 1 0 1.197162 -2.081618 -0.057976 14 6 0 1.770251 1.138288 -0.339287 15 1 0 2.329656 1.928162 0.125139 16 1 0 1.407302 1.331045 -1.331585 --------------------------------------------------------------------- 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 2.091376 3.041197 1.074031 0.000000 5 H 2.091759 2.416173 1.073557 1.824645 0.000000 6 C 1.507806 2.197508 2.503935 2.761638 3.485033 7 H 2.134042 2.448813 3.282585 3.648630 4.170660 8 H 2.142496 3.061322 2.665058 2.498989 3.730605 9 C 3.120021 3.776507 3.497077 3.398407 4.338298 10 H 3.776507 4.584333 4.005910 3.629439 4.921471 11 C 2.526107 2.970191 3.432176 3.641315 4.326957 12 H 2.676578 2.725405 3.698872 4.160986 4.408199 13 H 3.441574 3.849891 4.396825 4.512305 5.340627 14 C 3.497078 4.005911 3.604722 3.595030 4.180501 15 H 4.338298 4.921472 4.180501 3.971726 4.665646 16 H 3.398408 3.629440 3.595031 3.874659 3.971727 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 2.676578 0.000000 10 H 2.970191 3.849891 2.725404 1.076892 0.000000 11 C 1.559190 2.168687 2.172192 1.507806 2.197508 12 H 2.172192 2.564639 3.054712 2.142496 3.061322 13 H 2.168687 2.397542 2.564639 2.134042 2.448813 14 C 3.432176 4.396826 3.698872 1.315806 2.072405 15 H 4.326958 5.340627 4.408199 2.091759 2.416173 16 H 3.641316 4.512305 4.160986 2.091376 3.041197 11 12 13 14 15 11 C 0.000000 12 H 1.084240 0.000000 13 H 1.085487 1.752212 0.000000 14 C 2.503935 2.665057 3.282585 0.000000 15 H 3.485033 3.730605 4.170660 1.073557 0.000000 16 H 2.761638 2.498989 3.648630 1.074031 1.824645 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): 5.0097385 2.6927510 1.9816634 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 221.9628643045 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690307077 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 7.73D-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= 2.90D-10 2.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-12 1.27D-07. 24 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= 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 -0.000244190 0.000239060 0.000104523 2 1 0.000052309 0.000040815 0.000048174 3 6 -0.001182034 -0.000479231 0.000142978 4 1 -0.000184567 -0.000067218 -0.000040959 5 1 -0.000113144 -0.000063895 0.000008823 6 6 0.000047033 0.000261344 0.000129852 7 1 0.000016259 0.000030160 0.000035072 8 1 0.000014335 0.000039125 -0.000009580 9 6 0.000244239 0.000239008 -0.000104523 10 1 -0.000052300 0.000040825 -0.000048173 11 6 -0.000046981 0.000261352 -0.000129851 12 1 -0.000014327 0.000039127 0.000009580 13 1 -0.000016253 0.000030163 -0.000035072 14 6 0.001181936 -0.000479463 -0.000142978 15 1 0.000113131 -0.000063918 -0.000008823 16 1 0.000184552 -0.000067254 0.000040958 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182034 RMS 0.000283619 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 = 0.049311282 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 9.42656 # 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 -1.539111 0.000481 -0.275411 2 1 0 -1.893082 -0.149009 -1.281500 3 6 0 -1.797018 1.131927 0.344733 4 1 0 -1.450056 1.321861 1.343391 5 1 0 -2.360570 1.917863 -0.121286 6 6 0 -0.720795 -1.129260 0.296759 7 1 0 -1.195695 -2.077419 0.064564 8 1 0 -0.662556 -1.045241 1.376196 9 6 0 1.539111 0.000175 0.275411 10 1 0 1.893051 -0.149386 1.281500 11 6 0 0.720571 -1.129402 -0.296761 12 1 0 0.662349 -1.045370 -1.376197 13 1 0 1.195284 -2.077656 -0.064568 14 6 0 1.797242 1.131571 -0.344731 15 1 0 2.360950 1.917395 0.121289 16 1 0 1.450319 1.321575 -1.343390 --------------------------------------------------------------------- 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 2.091530 3.041346 1.074140 0.000000 5 H 2.091627 2.415906 1.073527 1.824701 0.000000 6 C 1.507758 2.196827 2.504700 2.763196 3.485482 7 H 2.133351 2.452958 3.277191 3.640769 4.165784 8 H 2.142356 3.062805 2.662889 2.494876 3.729033 9 C 3.127116 3.771760 3.523552 3.438394 4.363761 10 H 3.771760 4.572065 4.016952 3.653049 4.933014 11 C 2.526510 2.960078 3.444325 3.662023 4.337055 12 H 2.674315 2.709734 3.708195 4.178780 4.415155 13 H 3.440933 3.839089 4.407132 4.531764 5.348970 14 C 3.523553 4.016953 3.659791 3.664822 4.237404 15 H 4.363761 4.933014 4.237403 4.046229 4.727748 16 H 3.438395 3.653050 3.664822 3.953602 4.046229 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 2.674315 0.000000 10 H 2.960078 3.839089 2.709733 1.076967 0.000000 11 C 1.558782 2.168264 2.172304 1.507758 2.196827 12 H 2.172304 2.567732 3.054675 2.142356 3.062805 13 H 2.168264 2.394464 2.567732 2.133351 2.452958 14 C 3.444325 4.407132 3.708195 1.315776 2.072356 15 H 4.337055 5.348971 4.415155 2.091627 2.415906 16 H 3.662023 4.531764 4.178780 2.091530 3.041346 11 12 13 14 15 11 C 0.000000 12 H 1.084267 0.000000 13 H 1.085565 1.752143 0.000000 14 C 2.504700 2.662889 3.277191 0.000000 15 H 3.485482 3.729033 4.165783 1.073527 0.000000 16 H 2.763196 2.494876 3.640769 1.074140 1.824701 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): 5.0465235 2.6476116 1.9649423 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 221.6426543108 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690488137 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= 1.18D-03 7.37D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-06 5.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-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. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-15 7.50D-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 -0.000186161 0.000300225 0.000089956 2 1 0.000058854 0.000059878 0.000069132 3 6 -0.000944652 -0.000479896 0.000158320 4 1 -0.000165627 -0.000082206 -0.000064037 5 1 -0.000091805 -0.000047799 0.000011047 6 6 0.000022092 0.000205014 0.000060347 7 1 0.000008573 0.000020465 0.000015843 8 1 0.000005756 0.000024450 -0.000005119 9 6 0.000186222 0.000300184 -0.000089956 10 1 -0.000058841 0.000059889 -0.000069131 11 6 -0.000022051 0.000205017 -0.000060346 12 1 -0.000005751 0.000024451 0.000005119 13 1 -0.000008569 0.000020466 -0.000015842 14 6 0.000944556 -0.000480082 -0.000158321 15 1 0.000091795 -0.000047818 -0.000011047 16 1 0.000165610 -0.000082238 0.000064035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944652 RMS 0.000240583 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 = 0.070590800 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 = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 9.74059 # 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 -1.541584 0.002927 -0.275745 2 1 0 -1.878803 -0.140996 -1.288465 3 6 0 -1.823452 1.124623 0.351594 4 1 0 -1.494339 1.308940 1.357445 5 1 0 -2.389984 1.907895 -0.115232 6 6 0 -0.720292 -1.124094 0.297406 7 1 0 -1.194469 -2.073223 0.067290 8 1 0 -0.661632 -1.038189 1.376709 9 6 0 1.541585 0.002621 0.275745 10 1 0 1.878775 -0.141371 1.288465 11 6 0 0.720069 -1.124237 -0.297408 12 1 0 0.661426 -1.038317 -1.376711 13 1 0 1.194058 -2.073459 -0.067293 14 6 0 1.823675 1.124262 -0.351592 15 1 0 2.390362 1.907421 0.115235 16 1 0 1.494599 1.308645 -1.357443 --------------------------------------------------------------------- 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 2.091701 3.041540 1.074255 0.000000 5 H 2.091519 2.415727 1.073499 1.824748 0.000000 6 C 1.507713 2.196274 2.505320 2.764504 3.485843 7 H 2.132735 2.457618 3.271493 3.632278 4.160754 8 H 2.142158 3.064248 2.660534 2.490539 3.727264 9 C 3.132104 3.763832 3.547973 3.477553 4.386361 10 H 3.763832 4.556310 4.023301 3.672336 4.938841 11 C 2.527062 2.950101 3.456599 3.682728 4.347349 12 H 2.673868 2.695503 3.720211 4.199113 4.425223 13 H 3.440722 3.829902 4.416850 4.549503 5.357129 14 C 3.547974 4.023301 3.714297 3.736861 4.292420 15 H 4.386362 4.938842 4.292420 4.122156 4.785898 16 H 3.477554 3.672337 3.736861 4.037866 4.122156 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 2.527062 3.440722 2.673868 0.000000 10 H 2.950100 3.829902 2.695503 1.077048 0.000000 11 C 1.558347 2.167726 2.172366 1.507713 2.196274 12 H 2.172366 2.569146 3.054800 2.142158 3.064248 13 H 2.167726 2.392315 2.569146 2.132735 2.457618 14 C 3.456599 4.416850 3.720211 1.315753 2.072354 15 H 4.347349 5.357130 4.425224 2.091519 2.415727 16 H 3.682729 4.549503 4.199113 2.091701 3.041540 11 12 13 14 15 11 C 0.000000 12 H 1.084304 0.000000 13 H 1.085653 1.752082 0.000000 14 C 2.505320 2.660534 3.271493 0.000000 15 H 3.485843 3.727264 4.160753 1.073499 0.000000 16 H 2.764504 2.490539 3.632278 1.074255 1.824748 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): 5.0835597 2.6048754 1.9491641 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 221.3417165851 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690640008 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= 8.92D-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= 2.64D-10 2.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-12 1.24D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-15 7.52D-09. 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 -0.000144929 0.000354546 0.000080233 2 1 0.000066912 0.000077886 0.000100303 3 6 -0.000747735 -0.000484399 0.000166378 4 1 -0.000152876 -0.000097351 -0.000097839 5 1 -0.000075044 -0.000033508 0.000013072 6 6 0.000004318 0.000156653 0.000009229 7 1 0.000003176 0.000013270 0.000001720 8 1 -0.000000542 0.000013006 -0.000003077 9 6 0.000145000 0.000354514 -0.000080232 10 1 -0.000066896 0.000077899 -0.000100301 11 6 -0.000004287 0.000156653 -0.000009229 12 1 0.000000545 0.000013006 0.000003077 13 1 -0.000003174 0.000013271 -0.000001720 14 6 0.000747638 -0.000484545 -0.000166378 15 1 0.000075037 -0.000033523 -0.000013072 16 1 0.000152856 -0.000097380 0.000097838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747735 RMS 0.000211102 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 = 0.103557942 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 = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 10.05459 # 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 -1.542796 0.006542 -0.276447 2 1 0 -1.861495 -0.128952 -1.296390 3 6 0 -1.848999 1.116807 0.359726 4 1 0 -1.539451 1.292582 1.373412 5 1 0 -2.417106 1.898893 -0.107116 6 6 0 -0.720293 -1.119504 0.296787 7 1 0 -1.193967 -2.068862 0.066114 8 1 0 -0.662975 -1.033839 1.376231 9 6 0 1.542797 0.006236 0.276447 10 1 0 1.861469 -0.129323 1.296390 11 6 0 0.720071 -1.119646 -0.296788 12 1 0 0.662770 -1.033968 -1.376233 13 1 0 1.193557 -2.069098 -0.066118 14 6 0 1.849221 1.116441 -0.359724 15 1 0 2.417482 1.898414 0.107119 16 1 0 1.539707 1.292279 -1.373410 --------------------------------------------------------------------- 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 2.091875 3.041762 1.074373 0.000000 5 H 2.091431 2.415623 1.073474 1.824789 0.000000 6 C 1.507676 2.195847 2.505798 2.765556 3.486120 7 H 2.132213 2.462775 3.265541 3.623216 4.155618 8 H 2.141920 3.065644 2.658047 2.486051 3.725347 9 C 3.134736 3.752505 3.569956 3.515433 4.405689 10 H 3.752505 4.536845 4.024643 3.687004 4.938592 11 C 2.527702 2.940265 3.468841 3.703222 4.357687 12 H 2.675203 2.682786 3.734752 4.221748 4.438239 13 H 3.440952 3.822444 4.425888 4.565356 5.365028 14 C 3.569956 4.024644 3.767551 3.810234 4.344834 15 H 4.405690 4.938593 4.344834 4.198553 4.839333 16 H 3.515433 3.687005 3.810234 4.126286 4.198553 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 2.527702 3.440952 2.675203 0.000000 10 H 2.940265 3.822444 2.682786 1.077132 0.000000 11 C 1.557877 2.167084 2.172366 1.507676 2.195847 12 H 2.172366 2.568822 3.055104 2.141920 3.065644 13 H 2.167084 2.391183 2.568822 2.132213 2.462775 14 C 3.468841 4.425888 3.734752 1.315737 2.072388 15 H 4.357687 5.365028 4.438239 2.091431 2.415623 16 H 3.703222 4.565356 4.221748 2.091875 3.041762 11 12 13 14 15 11 C 0.000000 12 H 1.084354 0.000000 13 H 1.085752 1.752036 0.000000 14 C 2.505798 2.658047 3.265541 0.000000 15 H 3.486120 3.725347 4.155618 1.073474 0.000000 16 H 2.765556 2.486051 3.623216 1.074373 1.824789 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): 5.1203776 2.5650436 1.9345280 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 221.0645595862 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690770295 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. 24 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= 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 -0.000119641 0.000397057 0.000074183 2 1 0.000075123 0.000093128 0.000138970 3 6 -0.000591118 -0.000488361 0.000168494 4 1 -0.000144688 -0.000110846 -0.000139227 5 1 -0.000061743 -0.000022350 0.000015887 6 6 -0.000007694 0.000116512 -0.000025245 7 1 0.000000960 0.000010146 -0.000007377 8 1 -0.000005221 0.000004800 -0.000005074 9 6 0.000119720 0.000397031 -0.000074182 10 1 -0.000075104 0.000093143 -0.000138969 11 6 0.000007717 0.000116509 0.000025245 12 1 0.000005222 0.000004799 0.000005074 13 1 -0.000000958 0.000010146 0.000007377 14 6 0.000591021 -0.000488476 -0.000168495 15 1 0.000061739 -0.000022362 -0.000015887 16 1 0.000144666 -0.000110874 0.000139225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591118 RMS 0.000193550 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 = 0.146698361 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 10.36861 # 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 -1.542802 0.011223 -0.277385 2 1 0 -1.841507 -0.113234 -1.304841 3 6 0 -1.873480 1.108580 0.368824 4 1 0 -1.584906 1.273155 1.390664 5 1 0 -2.441856 1.890867 -0.097305 6 6 0 -0.720727 -1.115496 0.295064 7 1 0 -1.194144 -2.064388 0.061448 8 1 0 -0.666280 -1.032032 1.374889 9 6 0 1.542804 0.010917 0.277385 10 1 0 1.841484 -0.113601 1.304841 11 6 0 0.720506 -1.115639 -0.295065 12 1 0 0.666075 -1.032161 -1.374891 13 1 0 1.193735 -2.064624 -0.061451 14 6 0 1.873699 1.108209 -0.368823 15 1 0 2.442231 1.890382 0.097308 16 1 0 1.585159 1.272843 -1.390662 --------------------------------------------------------------------- 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 2.092040 3.041984 1.074484 0.000000 5 H 2.091360 2.415571 1.073453 1.824824 0.000000 6 C 1.507648 2.195535 2.506151 2.766369 3.486324 7 H 2.131790 2.468365 3.259401 3.613682 4.150425 8 H 2.141654 3.066970 2.655506 2.481533 3.723353 9 C 3.135081 3.737969 3.589459 3.551789 4.421778 10 H 3.737969 4.513853 4.021295 3.697379 4.932637 11 C 2.528378 2.930593 3.480899 3.723297 4.367919 12 H 2.678117 2.671573 3.751354 4.246139 4.453713 13 H 3.441570 3.816626 4.434204 4.579329 5.372589 14 C 3.589460 4.021295 3.819094 3.883935 4.394348 15 H 4.421778 4.932637 4.394348 4.274526 4.887963 16 H 3.551789 3.697379 3.883935 4.217236 4.274526 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 3.441570 2.678117 0.000000 10 H 2.930592 3.816626 2.671573 1.077209 0.000000 11 C 1.557372 2.166359 2.172306 1.507648 2.195535 12 H 2.172306 2.566900 3.055562 2.141654 3.066970 13 H 2.166359 2.391040 2.566900 2.131790 2.468365 14 C 3.480899 4.434204 3.751354 1.315723 2.072440 15 H 4.367919 5.372589 4.453713 2.091360 2.415571 16 H 3.723298 4.579329 4.246139 2.092040 3.041984 11 12 13 14 15 11 C 0.000000 12 H 1.084414 0.000000 13 H 1.085861 1.752007 0.000000 14 C 2.506151 2.655506 3.259401 0.000000 15 H 3.486324 3.723353 4.150425 1.073453 0.000000 16 H 2.766369 2.481533 3.613682 1.074484 1.824824 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): 5.1568266 2.5282577 1.9210650 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 220.8128627941 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690885125 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= 9.45D-04 6.12D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-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= 2.50D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-12 1.23D-07. 24 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 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 -0.000106648 0.000424920 0.000070845 2 1 0.000081609 0.000103975 0.000179194 3 6 -0.000471693 -0.000488317 0.000166034 4 1 -0.000138592 -0.000120735 -0.000181812 5 1 -0.000050994 -0.000014913 0.000019621 6 6 -0.000015542 0.000084630 -0.000046192 7 1 0.000001634 0.000011053 -0.000012227 8 1 -0.000008736 -0.000000543 -0.000010702 9 6 0.000106732 0.000424898 -0.000070845 10 1 -0.000081588 0.000103991 -0.000179193 11 6 0.000015559 0.000084627 0.000046193 12 1 0.000008736 -0.000000545 0.000010702 13 1 -0.000001632 0.000011053 0.000012227 14 6 0.000471596 -0.000488409 -0.000166035 15 1 0.000050991 -0.000014923 -0.000019621 16 1 0.000138568 -0.000120763 0.000181811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488409 RMS 0.000184289 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 = 0.193860684 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 10.68272 # 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 -1.541793 0.016786 -0.278401 2 1 0 -1.819400 -0.094469 -1.313329 3 6 0 -1.896915 1.100029 0.378535 4 1 0 -1.630356 1.251202 1.408496 5 1 0 -2.464489 1.883671 -0.086255 6 6 0 -0.721489 -1.111991 0.292486 7 1 0 -1.194866 -2.059817 0.053989 8 1 0 -0.671091 -1.032347 1.372862 9 6 0 1.541796 0.016480 0.278401 10 1 0 1.819381 -0.094831 1.313329 11 6 0 0.721269 -1.112133 -0.292488 12 1 0 0.670887 -1.032478 -1.372864 13 1 0 1.194458 -2.060054 -0.053993 14 6 0 1.897133 1.099654 -0.378533 15 1 0 2.464863 1.883182 0.086258 16 1 0 1.630604 1.250881 -1.408494 --------------------------------------------------------------------- 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 2.092187 3.042186 1.074582 0.000000 5 H 2.091303 2.415551 1.073436 1.824849 0.000000 6 C 1.507629 2.195314 2.506404 2.766983 3.486472 7 H 2.131460 2.474307 3.253126 3.603774 4.145203 8 H 2.141371 3.068200 2.652990 2.477106 3.721352 9 C 3.133456 3.720692 3.606777 3.586670 4.435053 10 H 3.720692 4.487768 4.014024 3.704261 4.921875 11 C 2.529052 2.921088 3.492681 3.742838 4.377948 12 H 2.682304 2.661754 3.769428 4.271636 4.471003 13 H 3.442483 3.812190 4.441823 4.591607 5.379767 14 C 3.606777 4.014024 3.868843 3.957224 4.441155 15 H 4.435053 4.921875 4.441155 4.349544 4.932369 16 H 3.586670 3.704261 3.957224 4.309210 4.349544 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 2.682304 0.000000 10 H 2.921088 3.812190 2.661754 1.077274 0.000000 11 C 1.556838 2.165577 2.172193 1.507629 2.195314 12 H 2.172193 2.563663 3.056128 2.141371 3.068200 13 H 2.165577 2.391762 2.563663 2.131460 2.474307 14 C 3.492681 4.441823 3.769428 1.315710 2.072495 15 H 4.377948 5.379767 4.471003 2.091303 2.415551 16 H 3.742838 4.591608 4.271636 2.092187 3.042186 11 12 13 14 15 11 C 0.000000 12 H 1.084479 0.000000 13 H 1.085975 1.751987 0.000000 14 C 2.506404 2.652990 3.253126 0.000000 15 H 3.486472 3.721352 4.145203 1.073436 0.000000 16 H 2.766983 2.477106 3.603774 1.074582 1.824849 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): 5.1931370 2.4942695 1.9086366 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 220.5851015259 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690988862 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. 24 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= 2.78D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101680 0.000439338 0.000069803 2 1 0.000084997 0.000109914 0.000215450 3 6 -0.000383140 -0.000483749 0.000159933 4 1 -0.000132461 -0.000126126 -0.000219863 5 1 -0.000042373 -0.000010705 0.000023617 6 6 -0.000020481 0.000060618 -0.000057390 7 1 0.000003976 0.000014454 -0.000014088 8 1 -0.000011268 -0.000003684 -0.000017961 9 6 0.000101767 0.000439316 -0.000069803 10 1 -0.000084975 0.000109931 -0.000215449 11 6 0.000020494 0.000060614 0.000057390 12 1 0.000011267 -0.000003686 0.000017961 13 1 -0.000003973 0.000014455 0.000014088 14 6 0.000383044 -0.000483824 -0.000159934 15 1 0.000042371 -0.000010714 -0.000023617 16 1 0.000132436 -0.000126152 0.000219862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483824 RMS 0.000179452 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 = 0.238421622 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 10.99692 # 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 -1.540003 0.023037 -0.279347 2 1 0 -1.795745 -0.073318 -1.321431 3 6 0 -1.919468 1.091209 0.388547 4 1 0 -1.675637 1.227256 1.426304 5 1 0 -2.485440 1.877086 -0.074384 6 6 0 -0.722472 -1.108862 0.289309 7 1 0 -1.195974 -2.055141 0.044483 8 1 0 -0.676953 -1.034281 1.370327 9 6 0 1.540008 0.022731 0.279347 10 1 0 1.795730 -0.073676 1.321431 11 6 0 0.722252 -1.109005 -0.289310 12 1 0 0.676748 -1.034413 -1.370329 13 1 0 1.195567 -2.055378 -0.044486 14 6 0 1.919684 1.090829 -0.388545 15 1 0 2.485812 1.876593 0.074387 16 1 0 1.675880 1.226926 -1.426302 --------------------------------------------------------------------- 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 2.092316 3.042362 1.074664 0.000000 5 H 2.091258 2.415549 1.073421 1.824864 0.000000 6 C 1.507621 2.195165 2.506583 2.767441 3.486576 7 H 2.131207 2.480537 3.246743 3.593554 4.139958 8 H 2.141076 3.069317 2.650556 2.472863 3.719392 9 C 3.130273 3.701211 3.622367 3.620326 4.446121 10 H 3.701211 4.459081 4.003739 3.708613 4.907361 11 C 2.529707 2.911740 3.504157 3.761824 4.387735 12 H 2.687457 2.653170 3.788436 4.297675 4.489513 13 H 3.443590 3.808818 4.448816 4.602468 5.386555 14 C 3.622367 4.003739 3.917009 4.029717 4.485757 15 H 4.446121 4.907361 4.485757 4.423457 4.973478 16 H 3.620326 3.708613 4.029717 4.401139 4.423458 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 3.443590 2.687457 0.000000 10 H 2.911740 3.808818 2.653170 1.077324 0.000000 11 C 1.556287 2.164760 2.172039 1.507621 2.195165 12 H 2.172039 2.559427 3.056747 2.141076 3.069317 13 H 2.164760 2.393196 2.559427 2.131207 2.480537 14 C 3.504157 4.448816 3.788436 1.315700 2.072548 15 H 4.387735 5.386555 4.489513 2.091258 2.415549 16 H 3.761824 4.602468 4.297675 2.092316 3.042362 11 12 13 14 15 11 C 0.000000 12 H 1.084544 0.000000 13 H 1.086088 1.751971 0.000000 14 C 2.506583 2.650556 3.246743 0.000000 15 H 3.486576 3.719392 4.139958 1.073421 0.000000 16 H 2.767441 2.472863 3.593554 1.074664 1.824864 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): 5.2297825 2.4626098 1.8970133 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 220.3777511473 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691084307 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= 7.95D-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. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-15 7.84D-09. 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 -0.000101528 0.000444016 0.000070832 2 1 0.000084973 0.000111559 0.000245195 3 6 -0.000317498 -0.000476131 0.000150863 4 1 -0.000125215 -0.000127370 -0.000250873 5 1 -0.000035654 -0.000008690 0.000027147 6 6 -0.000023359 0.000043385 -0.000062242 7 1 0.000006748 0.000018598 -0.000014161 8 1 -0.000012901 -0.000005314 -0.000024906 9 6 0.000101616 0.000443995 -0.000070832 10 1 -0.000084951 0.000111576 -0.000245194 11 6 0.000023367 0.000043380 0.000062242 12 1 0.000012900 -0.000005317 0.000024906 13 1 -0.000006744 0.000018600 0.000014161 14 6 0.000317404 -0.000476193 -0.000150864 15 1 0.000035652 -0.000008697 -0.000027147 16 1 0.000125189 -0.000127395 0.000250872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476193 RMS 0.000176441 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 = 0.277069879 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 = 11.31118 # 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 -1.537651 0.029816 -0.280112 2 1 0 -1.771015 -0.050336 -1.328834 3 6 0 -1.941346 1.082144 0.398631 4 1 0 -1.720706 1.201742 1.443648 5 1 0 -2.505161 1.870892 -0.062013 6 6 0 -0.723589 -1.105984 0.285741 7 1 0 -1.197331 -2.050336 0.033558 8 1 0 -0.683487 -1.037382 1.367433 9 6 0 1.537656 0.029511 0.280112 10 1 0 1.771005 -0.050689 1.328833 11 6 0 0.723370 -1.106127 -0.285743 12 1 0 0.683282 -1.037515 -1.367434 13 1 0 1.196925 -2.050573 -0.033561 14 6 0 1.941560 1.081760 -0.398629 15 1 0 2.505532 1.870395 0.062016 16 1 0 1.720945 1.201404 -1.443646 --------------------------------------------------------------------- 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 2.092432 3.042513 1.074731 0.000000 5 H 2.091221 2.415558 1.073407 1.824869 0.000000 6 C 1.507623 2.195073 2.506708 2.767778 3.486649 7 H 2.131018 2.487011 3.240258 3.583056 4.134680 8 H 2.140773 3.070314 2.648240 2.468868 3.717508 9 C 3.125918 3.679998 3.636694 3.653064 4.455570 10 H 3.679998 4.428216 3.991258 3.711309 4.890043 11 C 2.530338 2.902532 3.515339 3.780287 4.397284 12 H 2.693326 2.645673 3.807967 4.323843 4.508783 13 H 3.444809 3.806225 4.455272 4.612188 5.392971 14 C 3.636694 3.991258 3.963910 4.101290 4.528727 15 H 4.455570 4.890043 4.528727 4.496342 5.012228 16 H 3.653064 3.711309 4.101290 4.492375 4.496342 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 2.530338 3.444809 2.693326 0.000000 10 H 2.902532 3.806225 2.645673 1.077358 0.000000 11 C 1.555726 2.163926 2.171857 1.507623 2.195073 12 H 2.171857 2.554465 3.057377 2.140773 3.070314 13 H 2.163926 2.395197 2.554465 2.131018 2.487011 14 C 3.515339 4.455272 3.807967 1.315696 2.072597 15 H 4.397284 5.392971 4.508783 2.091221 2.415558 16 H 3.780287 4.612188 4.323843 2.092432 3.042513 11 12 13 14 15 11 C 0.000000 12 H 1.084606 0.000000 13 H 1.086199 1.751951 0.000000 14 C 2.506708 2.648240 3.240258 0.000000 15 H 3.486649 3.717508 4.134680 1.073407 0.000000 16 H 2.767778 2.468868 3.583056 1.074731 1.824869 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): 5.2672979 2.4327815 1.8859595 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 220.1868341078 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691173113 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. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-15 8.09D-09. 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 -0.000104300 0.000442587 0.000073580 2 1 0.000081978 0.000109950 0.000268501 3 6 -0.000267125 -0.000466975 0.000139367 4 1 -0.000116601 -0.000125385 -0.000275067 5 1 -0.000030524 -0.000007920 0.000029837 6 6 -0.000024760 0.000031358 -0.000063184 7 1 0.000009244 0.000022410 -0.000013271 8 1 -0.000013759 -0.000005979 -0.000030558 9 6 0.000104387 0.000442566 -0.000073579 10 1 -0.000081956 0.000109966 -0.000268500 11 6 0.000024766 0.000031353 0.000063184 12 1 0.000013758 -0.000005982 0.000030558 13 1 -0.000009239 0.000022412 0.000013271 14 6 0.000267032 -0.000467027 -0.000139368 15 1 0.000030522 -0.000007926 -0.000029837 16 1 0.000116577 -0.000125409 0.000275067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467027 RMS 0.000173961 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 = 0.309868598 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 = 11.62546 # 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 -1.534907 0.037004 -0.280614 2 1 0 -1.745567 -0.025935 -1.335323 3 6 0 -1.962734 1.072845 0.408632 4 1 0 -1.765575 1.174967 1.460233 5 1 0 -2.524028 1.864910 -0.049359 6 6 0 -0.724778 -1.103256 0.281939 7 1 0 -1.198834 -2.045380 0.021685 8 1 0 -0.690421 -1.041299 1.364287 9 6 0 1.534914 0.036699 0.280614 10 1 0 1.745562 -0.026283 1.335323 11 6 0 0.724559 -1.103399 -0.281940 12 1 0 0.690215 -1.041434 -1.364289 13 1 0 1.198428 -2.045617 -0.021688 14 6 0 1.962947 1.072456 -0.408630 15 1 0 2.524398 1.864409 0.049362 16 1 0 1.765808 1.174620 -1.460232 --------------------------------------------------------------------- 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 2.092539 3.042647 1.074787 0.000000 5 H 2.091191 2.415574 1.073393 1.824867 0.000000 6 C 1.507636 2.195032 2.506791 2.768020 3.486698 7 H 2.130881 2.493702 3.233666 3.572290 4.129353 8 H 2.140466 3.071187 2.646065 2.465157 3.715718 9 C 3.120702 3.657422 3.650142 3.685158 4.463883 10 H 3.657422 4.395490 3.977223 3.713043 4.870662 11 C 2.530950 2.893453 3.526255 3.798275 4.406617 12 H 2.699731 2.639150 3.827736 4.349858 4.528491 13 H 3.446081 3.804190 4.461270 4.620993 5.399043 14 C 3.650142 3.977223 4.009849 4.171934 4.570558 15 H 4.463883 4.870662 4.570558 4.568343 5.049391 16 H 3.685158 3.713043 4.171934 4.582552 4.568343 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 2.530950 3.446081 2.699731 0.000000 10 H 2.893453 3.804190 2.639150 1.077381 0.000000 11 C 1.555165 2.163090 2.171656 1.507636 2.195032 12 H 2.171656 2.548987 3.057986 2.140466 3.071187 13 H 2.163090 2.397654 2.548987 2.130881 2.493702 14 C 3.526255 4.461270 3.827736 1.315699 2.072645 15 H 4.406617 5.399043 4.528491 2.091191 2.415574 16 H 3.798275 4.620993 4.349858 2.092539 3.042647 11 12 13 14 15 11 C 0.000000 12 H 1.084664 0.000000 13 H 1.086305 1.751925 0.000000 14 C 2.506791 2.646065 3.233666 0.000000 15 H 3.486698 3.715718 4.129353 1.073393 0.000000 16 H 2.768020 2.465157 3.572290 1.074787 1.824867 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): 5.3061650 2.4043673 1.8752791 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 220.0088704834 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691256129 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. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-15 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 -0.000109033 0.000437380 0.000077551 2 1 0.000076665 0.000105994 0.000286569 3 6 -0.000225782 -0.000456927 0.000125822 4 1 -0.000106709 -0.000121034 -0.000293807 5 1 -0.000026568 -0.000007770 0.000031634 6 6 -0.000025099 0.000022942 -0.000061674 7 1 0.000011238 0.000025491 -0.000011859 8 1 -0.000013996 -0.000006033 -0.000034750 9 6 0.000109120 0.000437358 -0.000077550 10 1 -0.000076643 0.000106010 -0.000286568 11 6 0.000025104 0.000022937 0.000061674 12 1 0.000013995 -0.000006036 0.000034749 13 1 -0.000011233 0.000025493 0.000011859 14 6 0.000225691 -0.000456972 -0.000125823 15 1 0.000026567 -0.000007775 -0.000031634 16 1 0.000106685 -0.000121055 0.000293807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456972 RMS 0.000171449 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 = 0.338625167 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.93976 # 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 -1.531901 0.044516 -0.280802 2 1 0 -1.719660 -0.000406 -1.340757 3 6 0 -1.983777 1.063312 0.418449 4 1 0 -1.810260 1.147141 1.475866 5 1 0 -2.542327 1.859007 -0.036565 6 6 0 -0.725996 -1.100599 0.278009 7 1 0 -1.200410 -2.040253 0.009195 8 1 0 -0.697565 -1.045781 1.360967 9 6 0 1.531910 0.044212 0.280802 10 1 0 1.719660 -0.000749 1.340757 11 6 0 0.725778 -1.100742 -0.278010 12 1 0 0.697357 -1.045917 -1.360969 13 1 0 1.200005 -2.040491 -0.009198 14 6 0 1.983988 1.062920 -0.418447 15 1 0 2.542695 1.858503 0.036568 16 1 0 1.810488 1.146785 -1.475865 --------------------------------------------------------------------- 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 2.092642 3.042769 1.074833 0.000000 5 H 2.091169 2.415598 1.073380 1.824862 0.000000 6 C 1.507661 2.195038 2.506840 2.768181 3.486729 7 H 2.130786 2.500593 3.226960 3.561253 4.123962 8 H 2.140157 3.071938 2.644042 2.461747 3.714032 9 C 3.114857 3.633752 3.663000 3.716817 4.471421 10 H 3.633752 4.361129 3.962112 3.714330 4.849767 11 C 2.531549 2.884500 3.536931 3.815829 4.415758 12 H 2.706547 2.633529 3.847553 4.375533 4.548426 13 H 3.447366 3.802557 4.466872 4.629051 5.404802 14 C 3.663000 3.962112 4.055066 4.241679 4.611628 15 H 4.471421 4.849767 4.611628 4.639595 5.085548 16 H 3.716818 3.714330 4.241679 4.671459 4.639595 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 3.447366 2.706547 0.000000 10 H 2.884500 3.802557 2.633529 1.077393 0.000000 11 C 1.554608 2.162260 2.171445 1.507661 2.195038 12 H 2.171445 2.543142 3.058553 2.140157 3.071938 13 H 2.162260 2.400485 2.543142 2.130786 2.500593 14 C 3.536931 4.466872 3.847553 1.315709 2.072694 15 H 4.415758 5.404802 4.548426 2.091169 2.415598 16 H 3.815829 4.629051 4.375533 2.092642 3.042769 11 12 13 14 15 11 C 0.000000 12 H 1.084718 0.000000 13 H 1.086406 1.751889 0.000000 14 C 2.506840 2.644042 3.226960 0.000000 15 H 3.486729 3.714032 4.123962 1.073380 0.000000 16 H 2.768181 2.461747 3.561253 1.074833 1.824862 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): 5.3467782 2.3770543 1.8648249 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 219.8411460231 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691333614 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 4.24D-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. 24 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= 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 -0.000115308 0.000429452 0.000082219 2 1 0.000069571 0.000100279 0.000300670 3 6 -0.000188780 -0.000445851 0.000110385 4 1 -0.000095650 -0.000114892 -0.000308500 5 1 -0.000023372 -0.000007888 0.000032618 6 6 -0.000024644 0.000016819 -0.000058444 7 1 0.000012745 0.000027798 -0.000010113 8 1 -0.000013748 -0.000005679 -0.000037668 9 6 0.000115393 0.000429429 -0.000082218 10 1 -0.000069551 0.000100293 -0.000300669 11 6 0.000024647 0.000016814 0.000058444 12 1 0.000013747 -0.000005682 0.000037668 13 1 -0.000012740 0.000027801 0.000010113 14 6 0.000188692 -0.000445889 -0.000110386 15 1 0.000023370 -0.000007892 -0.000032618 16 1 0.000095627 -0.000114912 0.000308500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445889 RMS 0.000168642 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 = 0.000000449 at pt 46 Maximum DWI gradient std dev = 0.365873091 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 12.25407 # 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 -1.528729 0.052293 -0.280639 2 1 0 -1.693490 0.026037 -1.345040 3 6 0 -2.004581 1.053547 0.428016 4 1 0 -1.854772 1.118415 1.490419 5 1 0 -2.560268 1.853084 -0.023725 6 6 0 -0.727216 -1.097957 0.274026 7 1 0 -1.202010 -2.034940 -0.003677 8 1 0 -0.704785 -1.050645 1.357529 9 6 0 1.528739 0.051989 0.280639 10 1 0 1.693495 0.025699 1.345040 11 6 0 0.726998 -1.098100 -0.274028 12 1 0 0.704577 -1.050782 -1.357530 13 1 0 1.201607 -2.035179 0.003674 14 6 0 2.004790 1.053151 -0.428014 15 1 0 2.560635 1.852577 0.023728 16 1 0 1.854993 1.118049 -1.490418 --------------------------------------------------------------------- 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 2.092742 3.042882 1.074873 0.000000 5 H 2.091155 2.415632 1.073368 1.824855 0.000000 6 C 1.507697 2.195091 2.506859 2.768266 3.486744 7 H 2.130726 2.507675 3.220130 3.549939 4.118495 8 H 2.139848 3.072565 2.642175 2.458648 3.712455 9 C 3.108560 3.609193 3.675485 3.748197 4.478456 10 H 3.609193 4.325298 3.946286 3.715557 4.827769 11 C 2.532144 2.875676 3.547390 3.832982 4.424733 12 H 2.713692 2.628768 3.867288 4.400738 4.568445 13 H 3.448638 3.801214 4.472129 4.636487 5.410272 14 C 3.675485 3.946286 4.099737 4.310552 4.652214 15 H 4.478456 4.827769 4.652214 4.710202 5.121123 16 H 3.748197 3.715557 4.310552 4.758965 4.710202 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 3.448638 2.713692 0.000000 10 H 2.875676 3.801214 2.628768 1.077397 0.000000 11 C 1.554059 2.161442 2.171228 1.507697 2.195091 12 H 2.171228 2.537037 3.059060 2.139848 3.072565 13 H 2.161442 2.403628 2.537037 2.130726 2.507675 14 C 3.547390 4.472129 3.867288 1.315727 2.072747 15 H 4.424733 5.410272 4.568445 2.091155 2.415632 16 H 3.832982 4.636487 4.400738 2.092742 3.042882 11 12 13 14 15 11 C 0.000000 12 H 1.084767 0.000000 13 H 1.086503 1.751842 0.000000 14 C 2.506859 2.642175 3.220130 0.000000 15 H 3.486744 3.712455 4.118495 1.073368 0.000000 16 H 2.768266 2.458648 3.549939 1.074873 1.824855 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): 5.3894572 2.3506138 1.8544890 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 219.6815921702 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691405365 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. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-15 8.46D-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 -0.000122997 0.000419038 0.000087098 2 1 0.000061040 0.000093114 0.000311703 3 6 -0.000152700 -0.000433173 0.000093013 4 1 -0.000083458 -0.000107262 -0.000320161 5 1 -0.000020588 -0.000008075 0.000032864 6 6 -0.000023546 0.000012023 -0.000053783 7 1 0.000013845 0.000029390 -0.000008089 8 1 -0.000013103 -0.000005021 -0.000039543 9 6 0.000123080 0.000419013 -0.000087097 10 1 -0.000061021 0.000093127 -0.000311703 11 6 0.000023548 0.000012018 0.000053783 12 1 0.000013102 -0.000005024 0.000039543 13 1 -0.000013839 0.000029392 0.000008089 14 6 0.000152614 -0.000433203 -0.000093014 15 1 0.000020586 -0.000008079 -0.000032864 16 1 0.000083437 -0.000107279 0.000320161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433203 RMS 0.000165389 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 = 0.394328837 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 12.56837 # 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 -1.525471 0.060286 -0.280101 2 1 0 -1.667221 0.053228 -1.348104 3 6 0 -2.025227 1.043549 0.437286 4 1 0 -1.899108 1.088906 1.503803 5 1 0 -2.578018 1.847066 -0.010906 6 6 0 -0.728415 -1.095283 0.270049 7 1 0 -1.203600 -2.029430 -0.016751 8 1 0 -0.711982 -1.055749 1.354015 9 6 0 1.525483 0.059983 0.280101 10 1 0 1.667231 0.052895 1.348104 11 6 0 0.728198 -1.095427 -0.270051 12 1 0 0.711772 -1.055887 -1.354017 13 1 0 1.203198 -2.029669 0.016747 14 6 0 2.025434 1.043149 -0.437284 15 1 0 2.578384 1.846555 0.010909 16 1 0 1.899324 1.088532 -1.503802 --------------------------------------------------------------------- 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 2.092840 3.042988 1.074906 0.000000 5 H 2.091149 2.415679 1.073356 1.824848 0.000000 6 C 1.507748 2.195189 2.506849 2.768276 3.486744 7 H 2.130697 2.514938 3.213164 3.538338 4.112941 8 H 2.139540 3.073070 2.640466 2.455860 3.710988 9 C 3.101958 3.583916 3.687770 3.779412 4.485205 10 H 3.583916 4.288136 3.930042 3.717034 4.805008 11 C 2.532745 2.866992 3.557653 3.849755 4.433564 12 H 2.721102 2.624839 3.886845 4.425378 4.588442 13 H 3.449879 3.800077 4.477080 4.643398 5.415481 14 C 3.687770 3.930042 4.143998 4.378578 4.692531 15 H 4.485205 4.805008 4.692531 4.780241 5.156448 16 H 3.779412 3.717034 4.378578 4.844974 4.780241 6 7 8 9 10 6 C 0.000000 7 H 1.086593 0.000000 8 H 1.084811 1.751783 0.000000 9 C 2.532745 3.449879 2.721102 0.000000 10 H 2.866992 3.800077 2.624839 1.077392 0.000000 11 C 1.553523 2.160641 2.171010 1.507748 2.195189 12 H 2.171010 2.530755 3.059496 2.139540 3.073070 13 H 2.160641 2.407031 2.530755 2.130697 2.514938 14 C 3.557653 4.477080 3.886845 1.315753 2.072805 15 H 4.433564 5.415481 4.588442 2.091149 2.415679 16 H 3.849755 4.643398 4.425378 2.092840 3.042988 11 12 13 14 15 11 C 0.000000 12 H 1.084811 0.000000 13 H 1.086593 1.751783 0.000000 14 C 2.506849 2.640466 3.213164 0.000000 15 H 3.486744 3.710988 4.112941 1.073356 0.000000 16 H 2.768276 2.455860 3.538338 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): 5.4344764 2.3248700 1.8441883 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 219.5285366429 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691470792 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. 23 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= 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 -0.000132109 0.000405943 0.000091770 2 1 0.000051253 0.000084635 0.000320107 3 6 -0.000115032 -0.000418153 0.000073541 4 1 -0.000070098 -0.000098261 -0.000329323 5 1 -0.000017956 -0.000008206 0.000032393 6 6 -0.000021874 0.000007884 -0.000047740 7 1 0.000014601 0.000030300 -0.000005792 8 1 -0.000012108 -0.000004111 -0.000040524 9 6 0.000132190 0.000405917 -0.000091769 10 1 -0.000051236 0.000084646 -0.000320107 11 6 0.000021876 0.000007880 0.000047740 12 1 0.000012107 -0.000004113 0.000040524 13 1 -0.000014595 0.000030303 0.000005792 14 6 0.000114949 -0.000418176 -0.000073541 15 1 0.000017955 -0.000008210 -0.000032393 16 1 0.000070078 -0.000098276 0.000329323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418176 RMS 0.000161589 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 = 0.427124187 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 12.88268 # 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 -1.522201 0.068452 -0.279168 2 1 0 -1.641009 0.081014 -1.349903 3 6 0 -2.045787 1.033319 0.446219 4 1 0 -1.943261 1.058721 1.515952 5 1 0 -2.595726 1.840880 0.001833 6 6 0 -0.729579 -1.092538 0.266128 7 1 0 -1.205151 -2.023715 -0.029865 8 1 0 -0.719066 -1.060965 1.350469 9 6 0 1.522215 0.068150 0.279168 10 1 0 1.641025 0.080686 1.349904 11 6 0 0.729362 -1.092682 -0.266130 12 1 0 0.718856 -1.061105 -1.350471 13 1 0 1.204750 -2.023954 0.029862 14 6 0 2.045991 1.032914 -0.446218 15 1 0 2.596091 1.840365 -0.001830 16 1 0 1.943471 1.058338 -1.515950 --------------------------------------------------------------------- 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 2.092935 3.043090 1.074935 0.000000 5 H 2.091152 2.415741 1.073344 1.824839 0.000000 6 C 1.507812 2.195333 2.506811 2.768212 3.486732 7 H 2.130689 2.522371 3.206053 3.526438 4.107286 8 H 2.139235 3.073452 2.638916 2.453386 3.709633 9 C 3.095191 3.558093 3.700012 3.810562 4.491873 10 H 3.558093 4.249789 3.913660 3.719037 4.781803 11 C 2.533366 2.858459 3.567741 3.866170 4.442275 12 H 2.728723 2.621717 3.906143 4.449372 4.608329 13 H 3.451076 3.799077 4.481769 4.649873 5.420456 14 C 3.700012 3.913660 4.187970 4.445774 4.732769 15 H 4.491873 4.781803 4.732769 4.849778 5.191818 16 H 3.810562 3.719037 4.445774 4.929413 4.849778 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 3.451076 2.728723 0.000000 10 H 2.858459 3.799077 2.621717 1.077380 0.000000 11 C 1.553000 2.159857 2.170794 1.507812 2.195333 12 H 2.170794 2.524365 3.059853 2.139235 3.073452 13 H 2.159857 2.410640 2.524365 2.130689 2.522371 14 C 3.567741 4.481769 3.906143 1.315787 2.072869 15 H 4.442275 5.420456 4.608329 2.091152 2.415741 16 H 3.866170 4.649873 4.449372 2.092935 3.043090 11 12 13 14 15 11 C 0.000000 12 H 1.084851 0.000000 13 H 1.086679 1.751710 0.000000 14 C 2.506811 2.638916 3.206053 0.000000 15 H 3.486732 3.709633 4.107286 1.073344 0.000000 16 H 2.768212 2.453386 3.526438 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): 5.4820976 2.2996699 1.8338503 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 219.3804502166 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691528983 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. 23 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= 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 -0.000142666 0.000389813 0.000095874 2 1 0.000040309 0.000074900 0.000325877 3 6 -0.000073886 -0.000400034 0.000051764 4 1 -0.000055508 -0.000087922 -0.000336061 5 1 -0.000015285 -0.000008175 0.000031161 6 6 -0.000019658 0.000003933 -0.000040284 7 1 0.000015031 0.000030496 -0.000003227 8 1 -0.000010781 -0.000002985 -0.000040645 9 6 0.000142743 0.000389785 -0.000095873 10 1 -0.000040294 0.000074908 -0.000325877 11 6 0.000019659 0.000003929 0.000040284 12 1 0.000010780 -0.000002987 0.000040645 13 1 -0.000015025 0.000030499 0.000003227 14 6 0.000073806 -0.000400049 -0.000051764 15 1 0.000015283 -0.000008178 -0.000031161 16 1 0.000055490 -0.000087933 0.000336061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400049 RMS 0.000157200 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 = 0.468311974 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 13.19698 # 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 -1.519002 0.076748 -0.277825 2 1 0 -1.615031 0.109234 -1.350405 3 6 0 -2.066336 1.022853 0.454781 4 1 0 -1.987215 1.027973 1.526811 5 1 0 -2.613551 1.834451 0.014429 6 6 0 -0.730689 -1.089676 0.262317 7 1 0 -1.206635 -2.017788 -0.042851 8 1 0 -0.725945 -1.066158 1.346938 9 6 0 1.519017 0.076447 0.277825 10 1 0 1.615052 0.108912 1.350405 11 6 0 0.730473 -1.089820 -0.262319 12 1 0 0.725734 -1.066300 -1.346940 13 1 0 1.206235 -2.018027 0.042848 14 6 0 2.066538 1.022445 -0.454779 15 1 0 2.613915 1.833933 -0.014426 16 1 0 1.987419 1.027581 -1.526809 --------------------------------------------------------------------- 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 2.093027 3.043185 1.074958 0.000000 5 H 2.091165 2.415821 1.073334 1.824830 0.000000 6 C 1.507891 2.195522 2.506746 2.768075 3.486709 7 H 2.130697 2.529962 3.198785 3.514228 4.101517 8 H 2.138932 3.073708 2.637530 2.451233 3.708392 9 C 3.088414 3.531920 3.712378 3.841748 4.498675 10 H 3.531920 4.210441 3.897442 3.721844 4.758509 11 C 2.534020 2.850096 3.577675 3.882249 4.450893 12 H 2.736495 2.619365 3.925100 4.472641 4.628013 13 H 3.452221 3.798149 4.486241 4.656005 5.425234 14 C 3.712378 3.897442 4.231778 4.512167 4.773128 15 H 4.498675 4.758509 4.773128 4.918880 5.227545 16 H 3.841748 3.721844 4.512167 5.012216 4.918880 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 2.534020 3.452221 2.736495 0.000000 10 H 2.850096 3.798149 2.619365 1.077360 0.000000 11 C 1.552493 2.159091 2.170581 1.507891 2.195522 12 H 2.170581 2.517941 3.060123 2.138932 3.073708 13 H 2.159091 2.414391 2.517941 2.130697 2.529962 14 C 3.577675 4.486241 3.925100 1.315827 2.072938 15 H 4.450893 5.425234 4.628013 2.091165 2.415821 16 H 3.882249 4.656005 4.472641 2.093027 3.043185 11 12 13 14 15 11 C 0.000000 12 H 1.084887 0.000000 13 H 1.086758 1.751621 0.000000 14 C 2.506746 2.637530 3.198785 0.000000 15 H 3.486709 3.708392 4.101517 1.073334 0.000000 16 H 2.768075 2.451233 3.514228 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): 5.5326025 2.2748585 1.8234017 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 219.2357183160 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\2nd method.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691578760 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. 23 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= 3.33D-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 -0.000154569 0.000370299 0.000099105 2 1 0.000028294 0.000063977 0.000328592 3 6 -0.000027772 -0.000378109 0.000027520 4 1 -0.000039651 -0.000076268 -0.000340016 5 1 -0.000012422 -0.000007866 0.000029068 6 6 -0.000016923 -0.000000187 -0.000031427 7 1 0.000015102 0.000029869 -0.000000439 8 1 -0.000009133 -0.000001693 -0.000039831 9 6 0.000154642 0.000370268 -0.000099104 10 1 -0.000028281 0.000063983 -0.000328592 11 6 0.000016923 -0.000000191 0.000031427 12 1 0.000009133 -0.000001695 0.000039831 13 1 -0.000015096 0.000029872 0.000000439 14 6 0.000027697 -0.000378114 -0.000027521 15 1 0.000012420 -0.000007868 -0.000029068 16 1 0.000039636 -0.000076276 0.000340016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378114 RMS 0.000152250 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 = 0.524141742 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 13.51128 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001434 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31436 3 -0.00465 0.62859 4 -0.00964 0.94283 5 -0.01550 1.25704 6 -0.02165 1.57124 7 -0.02766 1.88541 8 -0.03324 2.19953 9 -0.03821 2.51355 10 -0.04254 2.82745 11 -0.04629 3.14135 12 -0.04954 3.45537 13 -0.05239 3.76953 14 -0.05490 4.08376 15 -0.05712 4.39803 16 -0.05907 4.71232 17 -0.06079 5.02661 18 -0.06230 5.34091 19 -0.06363 5.65520 20 -0.06480 5.96949 21 -0.06583 6.28379 22 -0.06674 6.59809 23 -0.06753 6.91240 24 -0.06823 7.22672 25 -0.06883 7.54105 26 -0.06936 7.85537 27 -0.06980 8.16968 28 -0.07018 8.48398 29 -0.07050 8.79823 30 -0.07077 9.11243 31 -0.07098 9.42656 32 -0.07117 9.74059 33 -0.07132 10.05459 34 -0.07145 10.36861 35 -0.07156 10.68272 36 -0.07167 10.99692 37 -0.07176 11.31118 38 -0.07185 11.62546 39 -0.07193 11.93976 40 -0.07201 12.25407 41 -0.07208 12.56837 42 -0.07215 12.88268 43 -0.07221 13.19698 44 -0.07226 13.51128 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519002 0.076748 -0.277825 2 1 0 -1.615031 0.109234 -1.350405 3 6 0 -2.066336 1.022853 0.454781 4 1 0 -1.987215 1.027973 1.526811 5 1 0 -2.613551 1.834451 0.014429 6 6 0 -0.730689 -1.089676 0.262317 7 1 0 -1.206635 -2.017788 -0.042851 8 1 0 -0.725945 -1.066158 1.346938 9 6 0 1.519017 0.076447 0.277825 10 1 0 1.615052 0.108912 1.350405 11 6 0 0.730473 -1.089820 -0.262319 12 1 0 0.725734 -1.066300 -1.346940 13 1 0 1.206235 -2.018027 0.042848 14 6 0 2.066538 1.022445 -0.454779 15 1 0 2.613915 1.833933 -0.014426 16 1 0 1.987419 1.027581 -1.526809 --------------------------------------------------------------------- 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 2.093027 3.043185 1.074958 0.000000 5 H 2.091165 2.415821 1.073334 1.824830 0.000000 6 C 1.507891 2.195522 2.506746 2.768075 3.486709 7 H 2.130697 2.529962 3.198785 3.514228 4.101517 8 H 2.138932 3.073708 2.637530 2.451233 3.708392 9 C 3.088414 3.531920 3.712378 3.841748 4.498675 10 H 3.531920 4.210441 3.897442 3.721844 4.758509 11 C 2.534020 2.850096 3.577675 3.882249 4.450893 12 H 2.736495 2.619365 3.925100 4.472641 4.628013 13 H 3.452221 3.798149 4.486241 4.656005 5.425234 14 C 3.712378 3.897442 4.231778 4.512167 4.773128 15 H 4.498675 4.758509 4.773128 4.918880 5.227545 16 H 3.841748 3.721844 4.512167 5.012216 4.918880 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 2.534020 3.452221 2.736495 0.000000 10 H 2.850096 3.798149 2.619365 1.077360 0.000000 11 C 1.552493 2.159091 2.170581 1.507891 2.195522 12 H 2.170581 2.517941 3.060123 2.138932 3.073708 13 H 2.159091 2.414391 2.517941 2.130697 2.529962 14 C 3.577675 4.486241 3.925100 1.315827 2.072938 15 H 4.450893 5.425234 4.628013 2.091165 2.415821 16 H 3.882249 4.656005 4.472641 2.093027 3.043185 11 12 13 14 15 11 C 0.000000 12 H 1.084887 0.000000 13 H 1.086758 1.751621 0.000000 14 C 2.506746 2.637530 3.198785 0.000000 15 H 3.486709 3.708392 4.101517 1.073334 0.000000 16 H 2.768075 2.451233 3.514228 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): 5.5326025 2.2748585 1.8234017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -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 -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 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 -- 1.71652 1.77846 1.97616 2.18222 2.27661 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267897 0.398272 0.548311 -0.054759 -0.051179 0.268845 2 H 0.398272 0.462424 -0.040426 0.002328 -0.002170 -0.041344 3 C 0.548311 -0.040426 5.185861 0.399826 0.396277 -0.078620 4 H -0.054759 0.002328 0.399826 0.471516 -0.021811 -0.002003 5 H -0.051179 -0.002170 0.396277 -0.021811 0.467699 0.002621 6 C 0.268845 -0.041344 -0.078620 -0.002003 0.002621 5.459646 7 H -0.048455 -0.000441 0.000915 0.000067 -0.000063 0.387635 8 H -0.049950 0.002264 0.001887 0.002350 0.000054 0.391173 9 C 0.001074 0.000144 0.000819 0.000060 0.000007 -0.091709 10 H 0.000144 0.000013 0.000025 0.000032 0.000000 -0.000211 11 C -0.091709 -0.000211 0.000742 -0.000006 -0.000071 0.246644 12 H -0.001501 0.001932 0.000118 0.000006 0.000000 -0.041275 13 H 0.003914 -0.000032 -0.000048 0.000000 0.000001 -0.044728 14 C 0.000819 0.000025 -0.000011 0.000002 0.000009 0.000742 15 H 0.000007 0.000000 0.000009 0.000000 0.000000 -0.000071 16 H 0.000060 0.000032 0.000002 0.000000 0.000000 -0.000006 7 8 9 10 11 12 1 C -0.048455 -0.049950 0.001074 0.000144 -0.091709 -0.001501 2 H -0.000441 0.002264 0.000144 0.000013 -0.000211 0.001932 3 C 0.000915 0.001887 0.000819 0.000025 0.000742 0.000118 4 H 0.000067 0.002350 0.000060 0.000032 -0.000006 0.000006 5 H -0.000063 0.000054 0.000007 0.000000 -0.000071 0.000000 6 C 0.387635 0.391173 -0.091709 -0.000211 0.246644 -0.041275 7 H 0.504489 -0.023300 0.003914 -0.000032 -0.044728 -0.000989 8 H -0.023300 0.500305 -0.001501 0.001932 -0.041275 0.002894 9 C 0.003914 -0.001501 5.267897 0.398272 0.268845 -0.049950 10 H -0.000032 0.001932 0.398272 0.462424 -0.041344 0.002264 11 C -0.044728 -0.041275 0.268845 -0.041344 5.459646 0.391173 12 H -0.000989 0.002894 -0.049950 0.002264 0.391173 0.500305 13 H -0.001539 -0.000989 -0.048455 -0.000441 0.387635 -0.023300 14 C -0.000048 0.000118 0.548311 -0.040426 -0.078620 0.001887 15 H 0.000001 0.000000 -0.051179 -0.002170 0.002621 0.000054 16 H 0.000000 0.000006 -0.054759 0.002328 -0.002003 0.002350 13 14 15 16 1 C 0.003914 0.000819 0.000007 0.000060 2 H -0.000032 0.000025 0.000000 0.000032 3 C -0.000048 -0.000011 0.000009 0.000002 4 H 0.000000 0.000002 0.000000 0.000000 5 H 0.000001 0.000009 0.000000 0.000000 6 C -0.044728 0.000742 -0.000071 -0.000006 7 H -0.001539 -0.000048 0.000001 0.000000 8 H -0.000989 0.000118 0.000000 0.000006 9 C -0.048455 0.548311 -0.051179 -0.054759 10 H -0.000441 -0.040426 -0.002170 0.002328 11 C 0.387635 -0.078620 0.002621 -0.002003 12 H -0.023300 0.001887 0.000054 0.002350 13 H 0.504489 0.000915 -0.000063 0.000067 14 C 0.000915 5.185861 0.396277 0.399826 15 H -0.000063 0.396277 0.467699 -0.021811 16 H 0.000067 0.399826 -0.021811 0.471516 Mulliken charges: 1 1 C -0.191791 2 H 0.217191 3 C -0.415687 4 H 0.202393 5 H 0.208624 6 C -0.457339 7 H 0.222574 8 H 0.214034 9 C -0.191791 10 H 0.217191 11 C -0.457339 12 H 0.214034 13 H 0.222574 14 C -0.415687 15 H 0.208624 16 H 0.202393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025401 3 C -0.004669 6 C -0.020731 9 C 0.025401 11 C -0.020731 14 C -0.004669 APT charges: 1 1 C -0.480149 2 H 0.423357 3 C -0.903147 4 H 0.394905 5 H 0.595984 6 C -0.914512 7 H 0.501431 8 H 0.382130 9 C -0.480149 10 H 0.423357 11 C -0.914512 12 H 0.382130 13 H 0.501431 14 C -0.903147 15 H 0.595984 16 H 0.394905 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056792 3 C 0.087742 6 C -0.030950 9 C -0.056792 11 C -0.030950 14 C 0.087742 Electronic spatial extent (au): = 723.6948 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= -41.9478 YY= -38.1941 ZZ= -36.3210 XY= 0.0004 XZ= 0.5886 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1269 YY= 0.6269 ZZ= 2.5000 XY= 0.0004 XZ= 0.5886 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0023 YYY= -0.6043 ZZZ= 0.0000 XYY= -0.0016 XXY= 7.6813 XXZ= -0.0002 XZZ= 0.0001 YZZ= 1.1671 YYZ= 0.0002 XYZ= -0.9347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1776 YYYY= -258.7973 ZZZZ= -99.8176 XXXY= 0.0282 XXXZ= 38.0047 YYYX= 0.0135 YYYZ= -0.0035 ZZZX= 28.6689 ZZZY= -0.0029 XXYY= -131.7665 XXZZ= -117.7535 YYZZ= -63.0245 XXYZ= -0.0015 YYXZ= 11.5276 ZZXY= 0.0054 N-N= 2.192357183160D+02 E-N=-9.767327314248D+02 KE= 2.312753305535D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.612 0.002 52.555 -4.472 0.000 52.012 This type of calculation cannot be archived. ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 5 minutes 24.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 15:36:12 2013.