Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4436. 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 27-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 1.01036 1.20621 C 0.62771 1.29549 0. C 0. 1.01036 -1.20621 C 0. -1.01036 1.20621 C -0.62771 -1.29549 0. C 0. -1.01036 -1.20621 H 0.52232 1.20794 2.12592 H 1.69636 1.41967 0. H -1.69636 -1.41967 0. H 1.0651 -1.13052 -1.27754 H -0.52232 -1.20794 -2.12592 H -1.0651 1.13052 1.27754 H 0.52232 1.20794 -2.12592 H -1.0651 1.13052 -1.27754 H 1.0651 -1.13052 1.27754 H -0.52232 -1.20794 2.12592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010360 1.206209 2 6 0 0.627709 1.295491 0.000000 3 6 0 0.000000 1.010360 -1.206209 4 6 0 0.000000 -1.010360 1.206209 5 6 0 -0.627709 -1.295491 0.000000 6 6 0 0.000000 -1.010360 -1.206209 7 1 0 0.522316 1.207944 2.125922 8 1 0 1.696365 1.419669 0.000000 9 1 0 -1.696365 -1.419669 0.000000 10 1 0 1.065104 -1.130516 -1.277540 11 1 0 -0.522316 -1.207944 -2.125922 12 1 0 -1.065104 1.130516 1.277540 13 1 0 0.522316 1.207944 -2.125922 14 1 0 -1.065104 1.130516 -1.277540 15 1 0 1.065104 -1.130516 1.277540 16 1 0 -0.522316 -1.207944 2.125922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389337 0.000000 3 C 2.412417 1.389337 0.000000 4 C 2.020720 2.676921 3.146914 0.000000 5 C 2.676921 2.879108 2.676921 1.389337 0.000000 6 C 3.146914 2.676921 2.020720 2.412417 1.389337 7 H 1.075977 2.130332 3.378602 2.457552 3.479840 8 H 2.121350 1.075846 2.121350 3.199630 3.573991 9 H 3.199630 3.573991 3.199630 2.121350 1.075846 10 H 3.447724 2.776496 2.392255 2.705160 2.127191 11 H 4.036927 3.479840 2.457552 3.378602 2.130332 12 H 1.074231 2.127191 2.705160 2.392255 2.776496 13 H 3.378602 2.130332 1.075977 4.036927 3.479840 14 H 2.705160 2.127191 1.074231 3.447724 2.776496 15 H 2.392255 2.776496 3.447724 1.074231 2.127191 16 H 2.457552 3.479840 4.036927 1.075977 2.130332 6 7 8 9 10 6 C 0.000000 7 H 4.036927 0.000000 8 H 3.199630 2.437778 0.000000 9 H 2.121350 4.043073 4.424077 0.000000 10 H 1.074231 4.164921 2.921309 3.056374 0.000000 11 H 1.075977 5.000595 4.043073 2.437778 1.801568 12 H 3.447724 1.801568 3.056374 2.921309 4.022249 13 H 2.457552 4.251844 2.437778 4.043073 2.546128 14 H 2.392255 3.756255 3.056374 2.921309 3.106453 15 H 2.705160 2.546128 2.921309 3.056374 2.555080 16 H 3.378602 2.632066 4.043073 2.437778 3.756255 11 12 13 14 15 11 H 0.000000 12 H 4.164921 0.000000 13 H 2.632066 3.756255 0.000000 14 H 2.546128 2.555080 1.801568 0.000000 15 H 3.756255 3.106453 4.164921 4.022249 0.000000 16 H 4.251844 2.546128 5.000595 4.164921 1.801568 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Rotational constants (GHZ): 4.5904669 4.0331715 2.4714729 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 231.7512379709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322342 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.65D-02 9.95D-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= 3.06D-03 1.51D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-05 1.92D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-07 8.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-09 7.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-12 5.45D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.72D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10050 -1.03223 -0.95518 -0.87202 Alpha occ. eigenvalues -- -0.76458 -0.74767 -0.65471 -0.63084 -0.60680 Alpha occ. eigenvalues -- -0.57218 -0.52891 -0.50792 -0.50746 -0.50301 Alpha occ. eigenvalues -- -0.47906 -0.33704 -0.28107 Alpha virt. eigenvalues -- 0.14416 0.20669 0.28008 0.28803 0.30974 Alpha virt. eigenvalues -- 0.32779 0.33092 0.34104 0.37757 0.38018 Alpha virt. eigenvalues -- 0.38454 0.38830 0.41861 0.53028 0.53979 Alpha virt. eigenvalues -- 0.57311 0.57353 0.88004 0.88839 0.89365 Alpha virt. eigenvalues -- 0.93604 0.97947 0.98267 1.06955 1.07130 Alpha virt. eigenvalues -- 1.07484 1.09156 1.12134 1.14690 1.20018 Alpha virt. eigenvalues -- 1.26118 1.28944 1.29576 1.31546 1.33183 Alpha virt. eigenvalues -- 1.34295 1.38374 1.40631 1.41950 1.43382 Alpha virt. eigenvalues -- 1.45978 1.48890 1.61259 1.62750 1.67672 Alpha virt. eigenvalues -- 1.77705 1.95820 2.00058 2.28220 2.30817 Alpha virt. eigenvalues -- 2.75423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373019 0.438468 -0.112824 0.093282 -0.055779 -0.018428 2 C 0.438468 5.303719 0.438468 -0.055779 -0.052623 -0.055779 3 C -0.112824 0.438468 5.373019 -0.018428 -0.055779 0.093282 4 C 0.093282 -0.055779 -0.018428 5.373019 0.438468 -0.112824 5 C -0.055779 -0.052623 -0.055779 0.438468 5.303719 0.438468 6 C -0.018428 -0.055779 0.093282 -0.112824 0.438468 5.373019 7 H 0.387654 -0.044461 0.003382 -0.010533 0.001081 0.000187 8 H -0.042362 0.407663 -0.042362 0.000215 0.000011 0.000215 9 H 0.000215 0.000011 0.000215 -0.042362 0.407663 -0.042362 10 H 0.000461 -0.006388 -0.020997 0.000554 -0.049760 0.397085 11 H 0.000187 0.001081 -0.010533 0.003382 -0.044461 0.387654 12 H 0.397085 -0.049760 0.000554 -0.020997 -0.006388 0.000461 13 H 0.003382 -0.044461 0.387654 0.000187 0.001081 -0.010533 14 H 0.000554 -0.049760 0.397085 0.000461 -0.006388 -0.020997 15 H -0.020997 -0.006388 0.000461 0.397085 -0.049760 0.000554 16 H -0.010533 0.001081 0.000187 0.387654 -0.044461 0.003382 7 8 9 10 11 12 1 C 0.387654 -0.042362 0.000215 0.000461 0.000187 0.397085 2 C -0.044461 0.407663 0.000011 -0.006388 0.001081 -0.049760 3 C 0.003382 -0.042362 0.000215 -0.020997 -0.010533 0.000554 4 C -0.010533 0.000215 -0.042362 0.000554 0.003382 -0.020997 5 C 0.001081 0.000011 0.407663 -0.049760 -0.044461 -0.006388 6 C 0.000187 0.000215 -0.042362 0.397085 0.387654 0.000461 7 H 0.471692 -0.002374 -0.000016 -0.000011 0.000000 -0.024065 8 H -0.002374 0.468727 0.000004 0.000398 -0.000016 0.002274 9 H -0.000016 0.000004 0.468727 0.002274 -0.002374 0.000398 10 H -0.000011 0.000398 0.002274 0.474398 -0.024065 -0.000005 11 H 0.000000 -0.000016 -0.002374 -0.024065 0.471692 -0.000011 12 H -0.024065 0.002274 0.000398 -0.000005 -0.000011 0.474398 13 H -0.000062 -0.002374 -0.000016 -0.000562 -0.000291 -0.000042 14 H -0.000042 0.002274 0.000398 0.000960 -0.000562 0.001857 15 H -0.000562 0.000398 0.002274 0.001857 -0.000042 0.000960 16 H -0.000291 -0.000016 -0.002374 -0.000042 -0.000062 -0.000562 13 14 15 16 1 C 0.003382 0.000554 -0.020997 -0.010533 2 C -0.044461 -0.049760 -0.006388 0.001081 3 C 0.387654 0.397085 0.000461 0.000187 4 C 0.000187 0.000461 0.397085 0.387654 5 C 0.001081 -0.006388 -0.049760 -0.044461 6 C -0.010533 -0.020997 0.000554 0.003382 7 H -0.000062 -0.000042 -0.000562 -0.000291 8 H -0.002374 0.002274 0.000398 -0.000016 9 H -0.000016 0.000398 0.002274 -0.002374 10 H -0.000562 0.000960 0.001857 -0.000042 11 H -0.000291 -0.000562 -0.000042 -0.000062 12 H -0.000042 0.001857 0.000960 -0.000562 13 H 0.471692 -0.024065 -0.000011 0.000000 14 H -0.024065 0.474398 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474398 -0.024065 16 H 0.000000 -0.000011 -0.024065 0.471692 Mulliken charges: 1 1 C -0.433382 2 C -0.225090 3 C -0.433382 4 C -0.433382 5 C -0.225090 6 C -0.433382 7 H 0.218422 8 H 0.207324 9 H 0.207324 10 H 0.223842 11 H 0.218422 12 H 0.223842 13 H 0.218422 14 H 0.223842 15 H 0.223842 16 H 0.218422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008883 2 C -0.017766 3 C 0.008883 4 C 0.008883 5 C -0.017766 6 C 0.008883 APT charges: 1 1 C -0.980137 2 C -0.373849 3 C -0.980137 4 C -0.980137 5 C -0.373849 6 C -0.980137 7 H 0.532072 8 H 0.467437 9 H 0.467437 10 H 0.401272 11 H 0.532072 12 H 0.401272 13 H 0.532072 14 H 0.401272 15 H 0.401272 16 H 0.532072 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046794 2 C 0.093588 3 C -0.046794 4 C -0.046794 5 C 0.093588 6 C -0.046794 Electronic spatial extent (au): = 569.9182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3655 YY= -44.8867 ZZ= -35.6410 XY= -0.0787 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5989 YY= -5.9223 ZZ= 3.3234 XY= -0.0787 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.7341 YYYY= -393.4355 ZZZZ= -308.1920 XXXY= -29.5311 XXXZ= 0.0000 YYYX= -34.8429 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9885 XXZZ= -69.6124 YYZZ= -110.6988 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.9732 N-N= 2.317512379709D+02 E-N=-1.001842651047D+03 KE= 2.312258634176D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 50.679 10.867 59.067 0.000 0.000 69.202 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 -0.000000766 -0.000021476 -0.000112963 2 6 -0.000050046 -0.000003447 0.000000000 3 6 -0.000000766 -0.000021476 0.000112963 4 6 0.000000766 0.000021476 -0.000112963 5 6 0.000050046 0.000003447 0.000000000 6 6 0.000000766 0.000021476 0.000112963 7 1 0.000008714 -0.000012773 -0.000000311 8 1 0.000000090 0.000010772 0.000000000 9 1 -0.000000090 -0.000010772 0.000000000 10 1 -0.000000058 -0.000022459 -0.000028671 11 1 -0.000008714 0.000012773 0.000000311 12 1 0.000000058 0.000022459 0.000028671 13 1 0.000008714 -0.000012773 0.000000311 14 1 0.000000058 0.000022459 -0.000028671 15 1 -0.000000058 -0.000022459 0.000028671 16 1 -0.000008714 0.000012773 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112963 RMS 0.000036634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002677 0.987514 1.209697 2 6 0 0.627709 1.295491 -0.006948 3 6 0 0.002677 1.033205 -1.202720 4 6 0 0.002677 -0.987514 1.209697 5 6 0 -0.627709 -1.295491 -0.006948 6 6 0 -0.002677 -1.033205 -1.202720 7 1 0 0.520229 1.208603 2.124807 8 1 0 1.696365 1.419669 -0.002884 9 1 0 -1.696365 -1.419669 -0.002884 10 1 0 1.065058 -1.119617 -1.275156 11 1 0 -0.524402 -1.207286 -2.127037 12 1 0 -1.065149 1.141415 1.279925 13 1 0 0.524402 1.207286 -2.127037 14 1 0 -1.065058 1.119617 -1.275156 15 1 0 1.065149 -1.141415 1.279925 16 1 0 -0.520229 -1.208603 2.124807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404444 0.000000 3 C 2.412856 1.374528 0.000000 4 C 1.975035 2.661391 3.146914 0.000000 5 C 2.661391 2.879108 2.692598 1.404444 0.000000 6 C 3.146914 2.692598 2.066418 2.412856 1.374528 7 H 1.076911 2.136231 3.372100 2.434793 3.483192 8 H 2.131632 1.075854 2.111288 3.183310 3.573994 9 H 3.183310 3.573994 3.216045 2.131632 1.075854 10 H 3.428492 2.762674 2.401779 2.705660 2.122438 11 H 4.027796 3.476497 2.480318 3.385249 2.124436 12 H 1.075855 2.132030 2.704716 2.382756 2.790324 13 H 3.385249 2.124436 1.075576 4.027796 3.476497 14 H 2.705660 2.122438 1.073672 3.428492 2.762674 15 H 2.382756 2.790324 3.467181 1.075855 2.132030 16 H 2.434793 3.483192 4.046180 1.076911 2.136231 6 7 8 9 10 6 C 0.000000 7 H 4.046180 0.000000 8 H 3.216045 2.440268 0.000000 9 H 2.111288 4.043287 4.424077 0.000000 10 H 1.073672 4.156584 2.909502 3.055186 0.000000 11 H 1.075576 5.000595 4.042861 2.435289 1.805484 12 H 3.467181 1.797711 3.057610 2.933119 4.022249 13 H 2.480318 4.251846 2.435289 4.042861 2.536235 14 H 2.401779 3.752439 3.055186 2.909502 3.090560 15 H 2.704716 2.556042 2.933119 3.057610 2.555173 16 H 3.372100 2.631622 4.043287 2.440268 3.752439 11 12 13 14 15 11 H 0.000000 12 H 4.173271 0.000000 13 H 2.632517 3.760107 0.000000 14 H 2.536235 2.555173 1.805484 0.000000 15 H 3.760107 3.122417 4.173271 4.022249 0.000000 16 H 4.251846 2.556042 5.000595 4.156584 1.797711 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5903736 4.0323382 2.4711438 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 231.7500528719 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 -0.000014 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.620548852 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= 4.62D-02 9.91D-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= 3.00D-03 1.46D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-05 1.85D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-07 7.87D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 6.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-12 4.19D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -0.001732864 -0.012686806 0.002229675 2 6 0.000306052 -0.000035063 -0.003560833 3 6 0.001070242 0.012681193 0.001342055 4 6 0.001732864 0.012686806 0.002229676 5 6 -0.000306052 0.000035064 -0.003560833 6 6 -0.001070242 -0.012681193 0.001342055 7 1 -0.000153556 0.000025818 -0.000194087 8 1 -0.000001598 0.000062728 -0.000133649 9 1 0.000001598 -0.000062728 -0.000133649 10 1 -0.000356332 0.000580268 0.000130698 11 1 -0.000034564 -0.000040841 0.000090576 12 1 0.000345317 0.000344704 0.000095564 13 1 0.000034564 0.000040841 0.000090576 14 1 0.000356332 -0.000580268 0.000130698 15 1 -0.000345317 -0.000344704 0.000095564 16 1 0.000153556 -0.000025818 -0.000194087 ------------------------------------------------------------------- Cartesian Forces: Max 0.012686806 RMS 0.003798496 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 = 0.000006109 at pt 1 Maximum DWI gradient std dev = 0.024377198 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 = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 0.31438 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005251 0.964432 1.213493 2 6 0 0.628069 1.295375 -0.013465 3 6 0 0.005214 1.056058 -1.199977 4 6 0 0.005251 -0.964432 1.213493 5 6 0 -0.628069 -1.295375 -0.013465 6 6 0 -0.005214 -1.056058 -1.199977 7 1 0 0.518018 1.209466 2.123320 8 1 0 1.696459 1.421365 -0.005547 9 1 0 -1.696459 -1.421365 -0.005547 10 1 0 1.063880 -1.107811 -1.272769 11 1 0 -0.526260 -1.209138 -2.127806 12 1 0 -1.064041 1.149552 1.282191 13 1 0 0.526260 1.209138 -2.127806 14 1 0 -1.063880 1.107811 -1.272769 15 1 0 1.064041 -1.149552 1.282191 16 1 0 -0.518018 -1.209466 2.123320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419874 0.000000 3 C 2.415231 1.361261 0.000000 4 C 1.928893 2.645761 3.147574 0.000000 5 C 2.645761 2.879212 2.708892 1.419874 0.000000 6 C 3.147574 2.708892 2.112142 2.415231 1.361261 7 H 1.077793 2.141341 3.366126 2.411752 3.486200 8 H 2.142584 1.075823 2.102480 3.168323 3.575496 9 H 3.168323 3.575496 3.234190 2.142584 1.075823 10 H 3.408626 2.747923 2.410062 2.706058 2.117479 11 H 4.019967 3.474982 2.504885 3.392147 2.118547 12 H 1.077045 2.136171 2.704295 2.370029 2.801154 13 H 3.392147 2.118547 1.075076 4.019967 3.474982 14 H 2.706058 2.117479 1.072819 3.408626 2.747923 15 H 2.370029 2.801154 3.485253 1.077045 2.136171 16 H 2.411752 3.486200 4.055943 1.077793 2.141341 6 7 8 9 10 6 C 0.000000 7 H 4.055943 0.000000 8 H 3.234190 2.442478 0.000000 9 H 2.102480 4.044411 4.426400 0.000000 10 H 1.072819 4.147428 2.898748 3.053464 0.000000 11 H 1.075076 5.001223 4.045246 2.432774 1.808287 12 H 3.485253 1.792763 3.058189 2.944119 4.018900 13 H 2.504885 4.251133 2.432774 4.045246 2.527524 14 H 2.410062 3.747820 3.053464 2.898748 3.071863 15 H 2.704295 2.563319 2.944119 3.058189 2.555301 16 H 3.366126 2.631464 4.044411 2.442478 3.747820 11 12 13 14 15 11 H 0.000000 12 H 4.180994 0.000000 13 H 2.637397 3.763069 0.000000 14 H 2.527524 2.555301 1.808287 0.000000 15 H 3.763069 3.132829 4.180994 4.018900 0.000000 16 H 4.251133 2.563319 5.001223 4.147428 1.792763 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5884216 4.0301896 2.4694749 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 231.7407900576 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 -0.000011 Rot= 1.000000 0.000000 0.000000 -0.000039 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.623970026 A.U. after 10 cycles NFock= 10 Conv=0.75D-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= 4.56D-02 9.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.82D-03 1.35D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-05 1.63D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-07 9.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-12 3.70D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002583325 -0.023014186 0.003810978 2 6 0.000661757 -0.000158012 -0.005620799 3 6 0.001962693 0.022933900 0.001862206 4 6 0.002583325 0.023014186 0.003810978 5 6 -0.000661757 0.000158012 -0.005620799 6 6 -0.001962693 -0.022933900 0.001862206 7 1 -0.000257545 -0.000025172 -0.000251530 8 1 0.000006591 0.000166919 -0.000213716 9 1 -0.000006590 -0.000166919 -0.000213716 10 1 -0.000437909 0.000971806 0.000251239 11 1 -0.000088335 -0.000336809 0.000022829 12 1 0.000355794 0.000455953 0.000138793 13 1 0.000088335 0.000336809 0.000022829 14 1 0.000437909 -0.000971806 0.000251239 15 1 -0.000355794 -0.000455953 0.000138793 16 1 0.000257545 0.000025172 -0.000251530 ------------------------------------------------------------------- Cartesian Forces: Max 0.023014186 RMS 0.006825408 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 = 0.000017100 at pt 27 Maximum DWI gradient std dev = 0.017209278 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 0.62864 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007581 0.941159 1.217165 2 6 0 0.628707 1.295144 -0.019040 3 6 0 0.007479 1.079176 -1.198053 4 6 0 0.007581 -0.941159 1.217165 5 6 0 -0.628707 -1.295144 -0.019040 6 6 0 -0.007479 -1.079176 -1.198053 7 1 0 0.515509 1.208911 2.121774 8 1 0 1.696691 1.423870 -0.007703 9 1 0 -1.696691 -1.423870 -0.007703 10 1 0 1.062051 -1.096737 -1.270204 11 1 0 -0.527675 -1.214794 -2.128627 12 1 0 -1.062404 1.154581 1.283897 13 1 0 0.527675 1.214794 -2.128627 14 1 0 -1.062051 1.096737 -1.270204 15 1 0 1.062404 -1.154581 1.283897 16 1 0 -0.515509 -1.208911 2.121774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434702 0.000000 3 C 2.419205 1.350051 0.000000 4 C 1.882379 2.629648 3.148814 0.000000 5 C 2.629648 2.879354 2.726206 1.434702 0.000000 6 C 3.148814 2.726206 2.158404 2.419205 1.350051 7 H 1.078718 2.145538 3.360978 2.387281 3.487493 8 H 2.153568 1.075774 2.095038 3.153848 3.577798 9 H 3.153848 3.577798 3.253670 2.153568 1.075774 10 H 3.388826 2.733915 2.419075 2.706126 2.112685 11 H 4.014094 3.476688 2.532717 3.399367 2.113532 12 H 1.078264 2.139453 2.703777 2.354028 2.808361 13 H 3.399367 2.113532 1.074692 4.014094 3.476688 14 H 2.706126 2.112685 1.072105 3.388826 2.733915 15 H 2.354028 2.808361 3.501801 1.078264 2.139453 16 H 2.387281 3.487493 4.065723 1.078718 2.145538 6 7 8 9 10 6 C 0.000000 7 H 4.065723 0.000000 8 H 3.253670 2.444600 0.000000 9 H 2.095038 4.044755 4.429974 0.000000 10 H 1.072105 4.137661 2.889660 3.051489 0.000000 11 H 1.074692 5.002848 4.050762 2.430766 1.810541 12 H 3.501801 1.787400 3.058325 2.952789 4.013125 13 H 2.532717 4.250422 2.430766 4.050762 2.523019 14 H 2.419075 3.742565 3.051489 2.889660 3.053382 15 H 2.703777 2.566559 2.952789 3.058325 2.554756 16 H 3.360978 2.628472 4.044755 2.444600 3.742565 11 12 13 14 15 11 H 0.000000 12 H 4.188698 0.000000 13 H 2.648898 3.765275 0.000000 14 H 2.523019 2.554756 1.810541 0.000000 15 H 3.765275 3.137999 4.188698 4.013125 0.000000 16 H 4.250422 2.566559 5.002848 4.137661 1.787400 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5850662 4.0261907 2.4665983 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 231.7186780181 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000000 -0.000069 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628963156 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= 4.48D-02 8.95D-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= 2.62D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-05 1.36D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-07 9.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.55D-10 5.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-12 3.86D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.002854795 -0.029631844 0.004495203 2 6 0.001096134 -0.000384757 -0.006007311 3 6 0.002278677 0.029624560 0.001577269 4 6 0.002854795 0.029631844 0.004495203 5 6 -0.001096134 0.000384757 -0.006007311 6 6 -0.002278677 -0.029624560 0.001577269 7 1 -0.000323439 -0.000214646 -0.000272846 8 1 0.000021952 0.000319749 -0.000202588 9 1 -0.000021952 -0.000319749 -0.000202588 10 1 -0.000518091 0.001086131 0.000288166 11 1 -0.000106294 -0.000880810 -0.000031411 12 1 0.000382079 0.000267156 0.000153517 13 1 0.000106294 0.000880810 -0.000031410 14 1 0.000518091 -0.001086131 0.000288166 15 1 -0.000382079 -0.000267156 0.000153517 16 1 0.000323439 0.000214646 -0.000272846 ------------------------------------------------------------------- Cartesian Forces: Max 0.029631844 RMS 0.008737048 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 = 0.000017510 at pt 28 Maximum DWI gradient std dev = 0.010879486 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 0.94289 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009599 0.917824 1.220491 2 6 0 0.629572 1.294761 -0.023512 3 6 0 0.009448 1.102565 -1.196895 4 6 0 0.009599 -0.917824 1.220491 5 6 0 -0.629572 -1.294761 -0.023512 6 6 0 -0.009448 -1.102565 -1.196895 7 1 0 0.512870 1.206219 2.120215 8 1 0 1.696996 1.427367 -0.009091 9 1 0 -1.696996 -1.427367 -0.009091 10 1 0 1.059621 -1.087358 -1.267932 11 1 0 -0.528793 -1.225236 -2.129432 12 1 0 -1.060392 1.156154 1.285243 13 1 0 0.528793 1.225236 -2.129432 14 1 0 -1.059621 1.087358 -1.267932 15 1 0 1.060392 -1.156154 1.285243 16 1 0 -0.512870 -1.206219 2.120215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448505 0.000000 3 C 2.424511 1.341016 0.000000 4 C 1.835748 2.612938 3.150513 0.000000 5 C 2.612938 2.879422 2.744513 1.448505 0.000000 6 C 3.150513 2.744513 2.205211 2.424511 1.341016 7 H 1.079652 2.148726 3.356694 2.361004 3.486494 8 H 2.164250 1.075726 2.089066 3.139921 3.580937 9 H 3.139921 3.580937 3.274658 2.164250 1.075726 10 H 3.369902 2.721767 2.429748 2.706204 2.108310 11 H 4.010518 3.482398 2.564758 3.406810 2.109476 12 H 1.079425 2.141969 2.703413 2.334621 2.811660 13 H 3.406810 2.109476 1.074426 4.010518 3.482398 14 H 2.706204 2.108310 1.071534 3.369902 2.721767 15 H 2.334621 2.811660 3.516718 1.079425 2.141969 16 H 2.361004 3.486494 4.075110 1.079652 2.148726 6 7 8 9 10 6 C 0.000000 7 H 4.075110 0.000000 8 H 3.274658 2.446427 0.000000 9 H 2.089066 4.043912 4.434940 0.000000 10 H 1.071534 4.127829 2.883535 3.049463 0.000000 11 H 1.074426 5.005650 4.060331 2.429280 1.812250 12 H 3.516718 1.781807 3.058112 2.958909 4.005809 13 H 2.564758 4.249719 2.429280 4.060331 2.524292 14 H 2.429748 3.737164 3.049463 2.883535 3.036540 15 H 2.703413 2.564715 2.958909 3.058112 2.554102 16 H 3.356694 2.621450 4.043912 2.446427 3.737164 11 12 13 14 15 11 H 0.000000 12 H 4.196858 0.000000 13 H 2.668951 3.767000 0.000000 14 H 2.524292 2.554102 1.812250 0.000000 15 H 3.767000 3.137593 4.196858 4.005809 0.000000 16 H 4.249719 2.564715 5.005650 4.127829 1.781807 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5808466 4.0200426 2.4625876 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 231.6858575474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 -0.000005 Rot= 1.000000 0.000000 0.000000 -0.000097 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634829665 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= 4.41D-02 8.27D-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= 2.42D-03 1.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.75D-05 1.08D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 8.88D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-10 5.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-12 3.96D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002641932 -0.032433950 0.004347711 2 6 0.001464707 -0.000666170 -0.005136697 3 6 0.002186113 0.032951304 0.000846805 4 6 0.002641932 0.032433950 0.004347711 5 6 -0.001464707 0.000666170 -0.005136697 6 6 -0.002186113 -0.032951304 0.000846805 7 1 -0.000355342 -0.000499484 -0.000262406 8 1 0.000032195 0.000469957 -0.000111975 9 1 -0.000032195 -0.000469957 -0.000111975 10 1 -0.000573910 0.000948321 0.000255123 11 1 -0.000100390 -0.001588447 -0.000066752 12 1 0.000388153 -0.000099658 0.000128192 13 1 0.000100390 0.001588447 -0.000066752 14 1 0.000573910 -0.000948321 0.000255123 15 1 -0.000388153 0.000099658 0.000128192 16 1 0.000355342 0.000499484 -0.000262406 ------------------------------------------------------------------- Cartesian Forces: Max 0.032951304 RMS 0.009580341 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 = 0.000014769 at pt 33 Maximum DWI gradient std dev = 0.007879131 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 1.25713 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011283 0.894763 1.223331 2 6 0 0.630622 1.294200 -0.026859 3 6 0 0.011153 1.126279 -1.196395 4 6 0 0.011283 -0.894763 1.223331 5 6 0 -0.630622 -1.294200 -0.026859 6 6 0 -0.011153 -1.126279 -1.196395 7 1 0 0.510135 1.201127 2.118770 8 1 0 1.697327 1.431871 -0.009460 9 1 0 -1.697327 -1.431871 -0.009460 10 1 0 1.056680 -1.080310 -1.266233 11 1 0 -0.529668 -1.241412 -2.130168 12 1 0 -1.058228 1.154265 1.286177 13 1 0 0.529668 1.241412 -2.130168 14 1 0 -1.056680 1.080310 -1.266233 15 1 0 1.058228 -1.154265 1.286177 16 1 0 -0.510135 -1.201127 2.118770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461015 0.000000 3 C 2.430880 1.334075 0.000000 4 C 1.789668 2.595787 3.152726 0.000000 5 C 2.595787 2.879331 2.763767 1.461015 0.000000 6 C 3.152726 2.763767 2.252668 2.430880 1.334075 7 H 1.080531 2.151023 3.353342 2.333114 3.483060 8 H 2.174306 1.075693 2.084559 3.126618 3.584844 9 H 3.126618 3.584844 3.297249 2.174306 1.075693 10 H 3.352520 2.712171 2.442752 2.706512 2.104468 11 H 4.009728 3.492780 2.601995 3.414491 2.106392 12 H 1.080456 2.143796 2.703244 2.312211 2.811030 13 H 3.414491 2.106392 1.074265 4.009728 3.492780 14 H 2.706512 2.104468 1.071100 3.352520 2.712171 15 H 2.312211 2.811030 3.529931 1.080456 2.143796 16 H 2.333114 3.483060 4.083979 1.080531 2.151023 6 7 8 9 10 6 C 0.000000 7 H 4.083979 0.000000 8 H 3.297249 2.447862 0.000000 9 H 2.084559 4.041649 4.441248 0.000000 10 H 1.071100 4.118484 2.881139 3.047561 0.000000 11 H 1.074265 5.010056 4.074721 2.428396 1.813515 12 H 3.529931 1.776280 3.057585 2.962299 3.997619 13 H 2.601995 4.249174 2.428396 4.074721 2.532690 14 H 2.442752 3.731991 3.047561 2.881139 3.022345 15 H 2.703244 2.557633 2.962299 3.057585 2.553482 16 H 3.353342 2.609938 4.041649 2.447862 3.731991 11 12 13 14 15 11 H 0.000000 12 H 4.205955 0.000000 13 H 2.699371 3.768345 0.000000 14 H 2.532690 2.553482 1.813515 0.000000 15 H 3.768345 3.131884 4.205955 3.997619 0.000000 16 H 4.249174 2.557633 5.010056 4.118484 1.776280 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5762451 4.0110251 2.4573707 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 231.6402492935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000125 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640981727 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= 4.35D-02 7.58D-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= 2.25D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-05 9.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 8.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-10 5.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-12 3.59D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002174817 -0.031936251 0.003597261 2 6 0.001665738 -0.000931792 -0.003719133 3 6 0.001939837 0.033710370 0.000149627 4 6 0.002174817 0.031936251 0.003597261 5 6 -0.001665738 0.000931792 -0.003719133 6 6 -0.001939837 -0.033710370 0.000149627 7 1 -0.000358304 -0.000777489 -0.000224365 8 1 0.000030956 0.000592439 0.000025544 9 1 -0.000030956 -0.000592439 0.000025544 10 1 -0.000597928 0.000642225 0.000163874 11 1 -0.000086800 -0.002326890 -0.000071433 12 1 0.000357245 -0.000478079 0.000078626 13 1 0.000086800 0.002326890 -0.000071433 14 1 0.000597928 -0.000642225 0.000163874 15 1 -0.000357245 0.000478079 0.000078626 16 1 0.000358304 0.000777489 -0.000224365 ------------------------------------------------------------------- Cartesian Forces: Max 0.033710370 RMS 0.009580722 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= -0.0033193904 Current lowest Hessian eigenvalue = 0.0004368907 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011631 at pt 45 Maximum DWI gradient std dev = 0.006451493 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.57135 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012655 0.872480 1.225565 2 6 0 0.631794 1.293469 -0.029165 3 6 0 0.012680 1.150450 -1.196357 4 6 0 0.012655 -0.872480 1.225565 5 6 0 -0.631794 -1.293469 -0.029165 6 6 0 -0.012680 -1.150450 -1.196357 7 1 0 0.507331 1.193822 2.117524 8 1 0 1.697608 1.437382 -0.008613 9 1 0 -1.697608 -1.437382 -0.008613 10 1 0 1.053298 -1.076087 -1.265383 11 1 0 -0.530412 -1.264072 -2.130668 12 1 0 -1.056139 1.149356 1.286627 13 1 0 0.530412 1.264072 -2.130668 14 1 0 -1.053298 1.076087 -1.265383 15 1 0 1.056139 -1.149356 1.286627 16 1 0 -0.507331 -1.193822 2.117524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472036 0.000000 3 C 2.437953 1.328945 0.000000 4 C 1.745144 2.578568 3.155622 0.000000 5 C 2.578568 2.879045 2.783959 1.472036 0.000000 6 C 3.155622 2.783959 2.301040 2.437953 1.328945 7 H 1.081312 2.152601 3.350876 2.304322 3.477426 8 H 2.183416 1.075682 2.081357 3.114117 3.589440 9 H 3.114117 3.589440 3.321550 2.183416 1.075682 10 H 3.337362 2.705678 2.458682 2.707252 2.101197 11 H 4.012135 3.508283 2.645336 3.422362 2.104153 12 H 1.081318 2.145040 2.703255 2.287765 2.806914 13 H 3.422362 2.104153 1.074194 4.012135 3.508283 14 H 2.707252 2.101197 1.070797 3.337362 2.705678 15 H 2.287765 2.806914 3.541627 1.081318 2.145040 16 H 2.304322 3.477426 4.092411 1.081312 2.152601 6 7 8 9 10 6 C 0.000000 7 H 4.092411 0.000000 8 H 3.321550 2.448783 0.000000 9 H 2.081357 4.038000 4.448792 0.000000 10 H 1.070797 4.110307 2.883077 3.045897 0.000000 11 H 1.074194 5.016501 4.094514 2.428065 1.814441 12 H 3.541627 1.771103 3.056751 2.963164 3.989370 13 H 2.645336 4.248836 2.428065 4.094514 2.549210 14 H 2.458682 3.727396 3.045897 2.883077 3.011578 15 H 2.703255 2.545989 2.963164 3.056751 2.553063 16 H 3.350876 2.594297 4.038000 2.448783 3.727396 11 12 13 14 15 11 H 0.000000 12 H 4.216506 0.000000 13 H 2.741689 3.769378 0.000000 14 H 2.549210 2.553063 1.814441 0.000000 15 H 3.769378 3.121825 4.216506 3.989370 0.000000 16 H 4.248836 2.545989 5.016501 4.110307 1.771103 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5719187 3.9979589 2.4507575 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 231.5771641269 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000016 Rot= 1.000000 0.000000 0.000000 -0.000152 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646989434 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-02 6.93D-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 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-05 8.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-07 7.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.65D-10 5.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-12 2.68D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001667872 -0.028831441 0.002528709 2 6 0.001686043 -0.001080735 -0.002293904 3 6 0.001724377 0.032753641 -0.000256662 4 6 0.001667872 0.028831441 0.002528709 5 6 -0.001686043 0.001080735 -0.002293904 6 6 -0.001724377 -0.032753641 -0.000256663 7 1 -0.000340639 -0.000952517 -0.000174399 8 1 0.000017211 0.000674908 0.000173703 9 1 -0.000017211 -0.000674908 0.000173703 10 1 -0.000592471 0.000264552 0.000038739 11 1 -0.000077228 -0.002974526 -0.000032635 12 1 0.000293861 -0.000742538 0.000016448 13 1 0.000077228 0.002974526 -0.000032635 14 1 0.000592470 -0.000264552 0.000038739 15 1 -0.000293861 0.000742538 0.000016448 16 1 0.000340639 0.000952517 -0.000174399 ------------------------------------------------------------------- Cartesian Forces: Max 0.032753641 RMS 0.008983773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008717 at pt 33 Maximum DWI gradient std dev = 0.005513657 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.88554 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013777 0.851664 1.227100 2 6 0 0.633035 1.292644 -0.030570 3 6 0 0.014152 1.175313 -1.196554 4 6 0 0.013777 -0.851664 1.227100 5 6 0 -0.633035 -1.292644 -0.030570 6 6 0 -0.014152 -1.175313 -1.196554 7 1 0 0.504461 1.184956 2.116485 8 1 0 1.697765 1.443901 -0.006422 9 1 0 -1.697765 -1.443901 -0.006422 10 1 0 1.049514 -1.075075 -1.265621 11 1 0 -0.531190 -1.293785 -2.130644 12 1 0 -1.054332 1.142265 1.286488 13 1 0 0.531190 1.293785 -2.130644 14 1 0 -1.049514 1.075075 -1.265621 15 1 0 1.054332 -1.142265 1.286488 16 1 0 -0.504461 -1.184956 2.116485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481406 0.000000 3 C 2.445328 1.325255 0.000000 4 C 1.703550 2.561888 3.159546 0.000000 5 C 2.561888 2.878654 2.805207 1.481406 0.000000 6 C 3.159546 2.805207 2.350797 2.445328 1.325255 7 H 1.081971 2.153596 3.349138 2.275873 3.470194 8 H 2.191278 1.075692 2.079208 3.102742 3.594703 9 H 3.102742 3.594703 3.347739 2.191278 1.075692 10 H 3.325142 2.702758 2.478103 2.708565 2.098489 11 H 4.018098 3.529213 2.695620 3.430292 2.102542 12 H 1.082003 2.145801 2.703377 2.262771 2.800164 13 H 3.430292 2.102542 1.074191 4.018098 3.529213 14 H 2.708565 2.098489 1.070609 3.325142 2.702758 15 H 2.262771 2.800164 3.552273 1.082003 2.145801 16 H 2.275873 3.470194 4.100739 1.081971 2.153596 6 7 8 9 10 6 C 0.000000 7 H 4.100739 0.000000 8 H 3.347739 2.449033 0.000000 9 H 2.079208 4.033289 4.457468 0.000000 10 H 1.070609 4.104079 2.889818 3.044529 0.000000 11 H 1.074191 5.025419 4.120131 2.428116 1.815137 12 H 3.552273 1.766509 3.055592 2.962073 3.981963 13 H 2.695620 4.248607 2.428116 4.120131 2.574572 14 H 2.478103 3.723648 3.044529 2.889818 3.004840 15 H 2.703377 2.531247 2.962073 3.055592 2.552998 16 H 3.349138 2.575734 4.033289 2.449033 3.723648 11 12 13 14 15 11 H 0.000000 12 H 4.229043 0.000000 13 H 2.797171 3.770096 0.000000 14 H 2.574572 2.552998 1.815137 0.000000 15 H 3.770096 3.108945 4.229043 3.981963 0.000000 16 H 4.248607 2.531247 5.025419 4.104079 1.766509 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5685836 3.9790978 2.4423655 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 231.4851678326 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000033 Rot= 1.000000 0.000000 0.000000 -0.000175 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652563999 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= 4.27D-02 6.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-03 9.96D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-05 7.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 6.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-10 5.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-12 2.55D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001255530 -0.023863330 0.001389206 2 6 0.001574132 -0.001005898 -0.001137597 3 6 0.001620534 0.030754306 -0.000334571 4 6 0.001255530 0.023863330 0.001389207 5 6 -0.001574133 0.001005898 -0.001137597 6 6 -0.001620534 -0.030754306 -0.000334571 7 1 -0.000311270 -0.000970538 -0.000129353 8 1 -0.000004178 0.000714154 0.000302751 9 1 0.000004178 -0.000714154 0.000302751 10 1 -0.000565535 -0.000110860 -0.000093255 11 1 -0.000076549 -0.003442751 0.000053821 12 1 0.000211268 -0.000835716 -0.000051002 13 1 0.000076549 0.003442751 0.000053821 14 1 0.000565535 0.000110860 -0.000093255 15 1 -0.000211268 0.000835716 -0.000051002 16 1 0.000311270 0.000970538 -0.000129353 ------------------------------------------------------------------- Cartesian Forces: Max 0.030754306 RMS 0.008012800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006372 at pt 33 Maximum DWI gradient std dev = 0.005025079 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 2.19968 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014744 0.833200 1.227867 2 6 0 0.634311 1.291914 -0.031228 3 6 0 0.015710 1.201150 -1.196766 4 6 0 0.014744 -0.833200 1.227867 5 6 0 -0.634311 -1.291914 -0.031228 6 6 0 -0.015710 -1.201150 -1.196766 7 1 0 0.501507 1.175608 2.115585 8 1 0 1.697756 1.451417 -0.002842 9 1 0 -1.697756 -1.451417 -0.002842 10 1 0 1.045331 -1.077633 -1.267134 11 1 0 -0.532221 -1.330845 -2.129705 12 1 0 -1.052991 1.134124 1.285610 13 1 0 0.532221 1.330845 -2.129705 14 1 0 -1.045331 1.077633 -1.267134 15 1 0 1.052991 -1.134124 1.285610 16 1 0 -0.501507 -1.175608 2.115585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488963 0.000000 3 C 2.452581 1.322643 0.000000 4 C 1.666661 2.546624 3.165031 0.000000 5 C 2.546624 2.878467 2.827786 1.488963 0.000000 6 C 3.165031 2.827786 2.402506 2.452581 1.322643 7 H 1.082498 2.154059 3.347882 2.249509 3.462305 8 H 2.197611 1.075714 2.077827 3.093000 3.600723 9 H 3.093000 3.600723 3.376022 2.197611 1.075714 10 H 3.316635 2.703914 2.501584 2.710514 2.096325 11 H 4.027922 3.555737 2.753471 3.438038 2.101319 12 H 1.082518 2.146147 2.703479 2.239142 2.791956 13 H 3.438038 2.101319 1.074235 4.027922 3.555737 14 H 2.710514 2.096325 1.070521 3.316635 2.703914 15 H 2.239142 2.791956 3.562534 1.082518 2.146147 16 H 2.249509 3.462305 4.109520 1.082498 2.154059 6 7 8 9 10 6 C 0.000000 7 H 4.109520 0.000000 8 H 3.376022 2.448431 0.000000 9 H 2.077827 4.028120 4.467207 0.000000 10 H 1.070521 4.100686 2.901755 3.043464 0.000000 11 H 1.074235 5.037200 4.151785 2.428282 1.815714 12 H 3.562534 1.762681 3.054077 2.959874 3.976345 13 H 2.753471 4.248238 2.428282 4.151785 2.609229 14 H 2.501584 3.720899 3.043464 2.901755 3.002672 15 H 2.703479 2.515523 2.959874 3.054077 2.553380 16 H 3.347882 2.556218 4.028120 2.448431 3.720899 11 12 13 14 15 11 H 0.000000 12 H 4.244013 0.000000 13 H 2.866640 3.770407 0.000000 14 H 2.609229 2.553380 1.815714 0.000000 15 H 3.770407 3.095175 4.244013 3.976345 0.000000 16 H 4.248238 2.515523 5.037200 4.100686 1.762681 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5669268 3.9522031 2.4316071 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 231.3434400197 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000050 Rot= 1.000000 0.000000 0.000000 -0.000192 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657540173 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= 4.26D-02 5.85D-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= 1.82D-03 9.46D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 5.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-10 5.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-12 2.58D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000988301 -0.017907305 0.000366910 2 6 0.001402163 -0.000626726 -0.000336816 3 6 0.001637532 0.028181274 -0.000177606 4 6 0.000988301 0.017907305 0.000366910 5 6 -0.001402163 0.000626726 -0.000336816 6 6 -0.001637532 -0.028181274 -0.000177606 7 1 -0.000278830 -0.000833464 -0.000098757 8 1 -0.000024854 0.000712894 0.000393085 9 1 0.000024854 -0.000712894 0.000393085 10 1 -0.000524440 -0.000438893 -0.000208122 11 1 -0.000083214 -0.003677746 0.000179416 12 1 0.000123944 -0.000766796 -0.000118111 13 1 0.000083214 0.003677746 0.000179416 14 1 0.000524440 0.000438893 -0.000208122 15 1 -0.000123944 0.000766796 -0.000118111 16 1 0.000278830 0.000833464 -0.000098757 ------------------------------------------------------------------- Cartesian Forces: Max 0.028181274 RMS 0.006883831 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004341 at pt 33 Maximum DWI gradient std dev = 0.004927023 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 2.51372 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015664 0.818055 1.227836 2 6 0 0.635619 1.291613 -0.031293 3 6 0 0.017500 1.228111 -1.196807 4 6 0 0.015664 -0.818055 1.227836 5 6 0 -0.635619 -1.291613 -0.031293 6 6 0 -0.017500 -1.228111 -1.196807 7 1 0 0.498417 1.167122 2.114709 8 1 0 1.697599 1.459855 0.002049 9 1 0 -1.697599 -1.459855 0.002049 10 1 0 1.040756 -1.084089 -1.269994 11 1 0 -0.533752 -1.374862 -2.127435 12 1 0 -1.052270 1.126188 1.283815 13 1 0 0.533752 1.374862 -2.127435 14 1 0 -1.040756 1.084089 -1.269994 15 1 0 1.052270 -1.126188 1.283815 16 1 0 -0.498417 -1.167122 2.114709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494601 0.000000 3 C 2.459297 1.320805 0.000000 4 C 1.636411 2.533861 3.172648 0.000000 5 C 2.533861 2.879080 2.852016 1.494601 0.000000 6 C 3.172648 2.852016 2.456472 2.459297 1.320805 7 H 1.082899 2.153984 3.346810 2.227223 3.454958 8 H 2.202211 1.075741 2.076944 3.085504 3.607713 9 H 3.085504 3.607713 3.406462 2.202211 1.075741 10 H 3.312602 2.709700 2.529561 2.713069 2.094679 11 H 4.041676 3.587663 2.818761 3.445248 2.100266 12 H 1.082881 2.146123 2.703383 2.218941 2.783679 13 H 3.445248 2.100266 1.074300 4.041676 3.587663 14 H 2.713069 2.094679 1.070516 3.312602 2.709700 15 H 2.218941 2.783679 3.573088 1.082881 2.146123 16 H 2.227223 3.454958 4.119399 1.082899 2.153984 6 7 8 9 10 6 C 0.000000 7 H 4.119399 0.000000 8 H 3.406462 2.446847 0.000000 9 H 2.076944 4.023285 4.477955 0.000000 10 H 1.070516 4.101011 2.919107 3.042677 0.000000 11 H 1.074300 5.052013 4.189183 2.428264 1.816268 12 H 3.573088 1.759742 3.052218 2.957531 3.973414 13 H 2.818761 4.247374 2.428264 4.189183 2.653054 14 H 2.529561 3.719162 3.042677 2.919107 3.005610 15 H 2.703383 2.501281 2.957531 3.052218 2.554182 16 H 3.346810 2.538183 4.023285 2.446847 3.719162 11 12 13 14 15 11 H 0.000000 12 H 4.261541 0.000000 13 H 2.949669 3.770136 0.000000 14 H 2.653054 2.554182 1.816268 0.000000 15 H 3.770136 3.082577 4.261541 3.973414 0.000000 16 H 4.247374 2.501281 5.052013 4.101011 1.759742 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5675132 3.9151518 2.4178509 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 231.1250223295 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000066 Rot= 1.000000 0.000000 0.000000 -0.000200 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661871933 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= 4.25D-02 5.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-03 8.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-05 6.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 5.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-10 4.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 2.59D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000854324 -0.012044787 -0.000414854 2 6 0.001234549 0.000062445 0.000129975 3 6 0.001746096 0.025361790 0.000076539 4 6 0.000854324 0.012044787 -0.000414854 5 6 -0.001234549 -0.000062445 0.000129975 6 6 -0.001746096 -0.025361790 0.000076539 7 1 -0.000251757 -0.000599100 -0.000082725 8 1 -0.000036397 0.000678897 0.000436383 9 1 0.000036397 -0.000678897 0.000436383 10 1 -0.000474216 -0.000695493 -0.000287755 11 1 -0.000092550 -0.003662973 0.000320780 12 1 0.000045539 -0.000597160 -0.000178344 13 1 0.000092550 0.003662973 0.000320780 14 1 0.000474216 0.000695493 -0.000287755 15 1 -0.000045539 0.000597161 -0.000178344 16 1 0.000251757 0.000599100 -0.000082725 ------------------------------------------------------------------- Cartesian Forces: Max 0.025361790 RMS 0.005808010 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002426 at pt 33 Maximum DWI gradient std dev = 0.005026271 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 2.82765 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016635 0.806825 1.227053 2 6 0 0.636974 1.292188 -0.030923 3 6 0 0.019651 1.256018 -1.196558 4 6 0 0.016635 -0.806825 1.227053 5 6 0 -0.636974 -1.292188 -0.030923 6 6 0 -0.019651 -1.256018 -1.196558 7 1 0 0.495090 1.160653 2.113761 8 1 0 1.697394 1.469016 0.007993 9 1 0 -1.697394 -1.469016 0.007993 10 1 0 1.035842 -1.094564 -1.274067 11 1 0 -0.535992 -1.424225 -2.123564 12 1 0 -1.052250 1.119472 1.280980 13 1 0 0.535992 1.424225 -2.123564 14 1 0 -1.035842 1.094564 -1.274067 15 1 0 1.052250 -1.119472 1.280980 16 1 0 -0.495090 -1.160653 2.113761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498429 0.000000 3 C 2.465154 1.319508 0.000000 4 C 1.613993 2.524516 3.182644 0.000000 5 C 2.524516 2.881309 2.878058 1.498429 0.000000 6 C 3.182644 2.878058 2.512344 2.465154 1.319508 7 H 1.083193 2.153393 3.345646 2.210461 3.449299 8 H 2.205108 1.075766 2.076327 3.080667 3.615942 9 H 3.080667 3.615942 3.438750 2.205108 1.075766 10 H 3.313395 2.720493 2.562008 2.716096 2.093508 11 H 4.058812 3.624072 2.889946 3.451553 2.099232 12 H 1.083122 2.145786 2.702927 2.203643 2.776625 13 H 3.451553 2.099232 1.074356 4.058812 3.624072 14 H 2.716096 2.093508 1.070579 3.313395 2.720493 15 H 2.203643 2.776625 3.584328 1.083122 2.145786 16 H 2.210461 3.449299 4.130795 1.083193 2.153393 6 7 8 9 10 6 C 0.000000 7 H 4.130795 0.000000 8 H 3.438750 2.444356 0.000000 9 H 2.076327 4.019503 4.489612 0.000000 10 H 1.070579 4.105580 2.941644 3.042116 0.000000 11 H 1.074356 5.069482 4.231122 2.427838 1.816861 12 H 3.584328 1.757692 3.050117 2.955838 3.973706 13 H 2.889946 4.245711 2.427838 4.231122 2.704772 14 H 2.562008 3.718265 3.042116 2.941644 3.013992 15 H 2.702927 2.490566 2.955838 3.050117 2.555221 16 H 3.345646 2.523671 4.019503 2.444356 3.718265 11 12 13 14 15 11 H 0.000000 12 H 4.281102 0.000000 13 H 3.043488 3.769125 0.000000 14 H 2.704772 2.555221 1.816861 0.000000 15 H 3.769125 3.072749 4.281102 3.973706 0.000000 16 H 4.245711 2.490566 5.069482 4.105580 1.757692 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5706445 3.8672312 2.4008103 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 230.8103567289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000080 Rot= 1.000000 0.000000 0.000000 -0.000194 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665614175 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= 4.25D-02 5.14D-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= 1.57D-03 8.83D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-05 6.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 5.40D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-10 4.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-12 2.67D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000810584 -0.007314324 -0.000918434 2 6 0.001106531 0.000944581 0.000349706 3 6 0.001894450 0.022542246 0.000312695 4 6 0.000810584 0.007314324 -0.000918434 5 6 -0.001106531 -0.000944581 0.000349706 6 6 -0.001894450 -0.022542246 0.000312695 7 1 -0.000236534 -0.000358007 -0.000074930 8 1 -0.000034461 0.000624658 0.000437460 9 1 0.000034462 -0.000624658 0.000437460 10 1 -0.000419629 -0.000870243 -0.000323752 11 1 -0.000102434 -0.003431703 0.000441807 12 1 -0.000013587 -0.000411351 -0.000224553 13 1 0.000102434 0.003431703 0.000441807 14 1 0.000419629 0.000870243 -0.000323752 15 1 0.000013587 0.000411351 -0.000224553 16 1 0.000236534 0.000358007 -0.000074930 ------------------------------------------------------------------- Cartesian Forces: Max 0.022542246 RMS 0.004929043 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 = 0.005251305 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 3.14157 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017731 0.799235 1.225633 2 6 0 0.638404 1.294032 -0.030262 3 6 0 0.022245 1.284433 -1.195986 4 6 0 0.017731 -0.799235 1.225633 5 6 0 -0.638404 -1.294032 -0.030262 6 6 0 -0.022245 -1.284433 -1.195986 7 1 0 0.491369 1.156555 2.112720 8 1 0 1.697287 1.478624 0.014622 9 1 0 -1.697287 -1.478624 0.014622 10 1 0 1.030680 -1.108778 -1.278989 11 1 0 -0.539041 -1.476345 -2.118143 12 1 0 -1.052903 1.114309 1.277116 13 1 0 0.539041 1.476345 -2.118143 14 1 0 -1.030680 1.108778 -1.278989 15 1 0 1.052903 -1.114309 1.277116 16 1 0 -0.491369 -1.156555 2.112720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500869 0.000000 3 C 2.470071 1.318581 0.000000 4 C 1.598863 2.518784 3.194672 0.000000 5 C 2.518784 2.885881 2.905830 1.500869 0.000000 6 C 3.194672 2.905830 2.569251 2.470071 1.318581 7 H 1.083413 2.152415 3.344243 2.199175 3.445887 8 H 2.206672 1.075789 2.075825 3.078327 3.625615 9 H 3.078327 3.625615 3.472296 2.206672 1.075789 10 H 3.318555 2.736182 2.598324 2.719377 2.092721 11 H 4.078096 3.663415 2.964340 3.456778 2.098180 12 H 1.083283 2.145241 2.702058 2.193298 2.771489 13 H 3.456778 2.098180 1.074376 4.078096 3.663415 14 H 2.719377 2.092721 1.070698 3.318555 2.736182 15 H 2.193298 2.771489 3.596172 1.083283 2.145241 16 H 2.199175 3.445887 4.143640 1.083413 2.152415 6 7 8 9 10 6 C 0.000000 7 H 4.143640 0.000000 8 H 3.472296 2.441307 0.000000 9 H 2.075825 4.017013 4.502049 0.000000 10 H 1.070698 4.114156 2.968576 3.041713 0.000000 11 H 1.074376 5.088626 4.275709 2.426979 1.817501 12 H 3.596172 1.756358 3.047977 2.955067 3.977072 13 H 2.964340 4.243199 2.426979 4.275709 2.762019 14 H 2.598324 3.717876 3.041713 2.968576 3.027665 15 H 2.702058 2.484024 2.955067 3.047977 2.556208 16 H 3.344243 2.513216 4.017013 2.441307 3.717876 11 12 13 14 15 11 H 0.000000 12 H 4.301549 0.000000 13 H 3.143348 3.767379 0.000000 14 H 2.762019 2.556208 1.817501 0.000000 15 H 3.767379 3.066130 4.301549 3.977072 0.000000 16 H 4.243199 2.484024 5.088626 4.114156 1.756358 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5762815 3.8099745 2.3808347 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 230.4021200247 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000091 Rot= 1.000000 0.000000 0.000000 -0.000176 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668866788 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= 4.25D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-03 8.91D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-05 6.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.84D-08 5.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-12 2.74D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000815330 -0.004172490 -0.001198515 2 6 0.001017144 0.001810455 0.000435710 3 6 0.002025917 0.019891308 0.000481501 4 6 0.000815330 0.004172490 -0.001198515 5 6 -0.001017144 -0.001810455 0.000435710 6 6 -0.002025917 -0.019891308 0.000481501 7 1 -0.000234286 -0.000180646 -0.000068477 8 1 -0.000021979 0.000563208 0.000412557 9 1 0.000021979 -0.000563208 0.000412557 10 1 -0.000366944 -0.000965590 -0.000321194 11 1 -0.000114956 -0.003065350 0.000511644 12 1 -0.000051587 -0.000271456 -0.000253226 13 1 0.000114956 0.003065350 0.000511644 14 1 0.000366944 0.000965590 -0.000321194 15 1 0.000051587 0.000271456 -0.000253226 16 1 0.000234286 0.000180646 -0.000068477 ------------------------------------------------------------------- Cartesian Forces: Max 0.019891308 RMS 0.004260162 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 = 0.005699740 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 = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 3.45561 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019008 0.794319 1.223689 2 6 0 0.639926 1.297312 -0.029397 3 6 0 0.025314 1.312966 -1.195115 4 6 0 0.019008 -0.794319 1.223689 5 6 0 -0.639926 -1.297312 -0.029397 6 6 0 -0.025314 -1.312966 -1.195115 7 1 0 0.487061 1.154336 2.111636 8 1 0 1.697395 1.488449 0.021656 9 1 0 -1.697395 -1.488449 0.021656 10 1 0 1.025346 -1.126157 -1.284335 11 1 0 -0.542910 -1.528821 -2.111487 12 1 0 -1.054152 1.110338 1.272328 13 1 0 0.542910 1.528821 -2.111487 14 1 0 -1.025346 1.126157 -1.284335 15 1 0 1.054152 -1.110338 1.272328 16 1 0 -0.487061 -1.154336 2.111636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502472 0.000000 3 C 2.474182 1.317912 0.000000 4 C 1.589093 2.516086 3.208006 0.000000 5 C 2.516086 2.893112 2.935131 1.502472 0.000000 6 C 3.208006 2.935131 2.626420 2.474182 1.317912 7 H 1.083590 2.151240 3.342601 2.191981 3.444518 8 H 2.207429 1.075816 2.075375 3.077807 3.636777 9 H 3.077807 3.636777 3.506592 2.207429 1.075816 10 H 3.327024 2.756197 2.637678 2.722686 2.092199 11 H 4.098153 3.704218 3.039469 3.461018 2.097166 12 H 1.083400 2.144609 2.700848 2.186722 2.768185 13 H 3.461018 2.097166 1.074354 4.098153 3.704218 14 H 2.722686 2.092199 1.070862 3.327024 2.756197 15 H 2.186722 2.768185 3.608210 1.083400 2.144609 16 H 2.191981 3.444518 4.157489 1.083590 2.151240 6 7 8 9 10 6 C 0.000000 7 H 4.157489 0.000000 8 H 3.506592 2.438146 0.000000 9 H 2.075375 4.015493 4.515144 0.000000 10 H 1.070862 4.125896 2.998904 3.041412 0.000000 11 H 1.074354 5.108321 4.321248 2.425854 1.818171 12 H 3.608210 1.755480 3.046007 2.954934 3.982806 13 H 3.039469 4.240062 2.425854 4.321248 2.822381 14 H 2.637678 3.717632 3.041412 2.998904 3.046023 15 H 2.700848 2.480882 2.954934 3.046007 2.556874 16 H 3.342601 2.505770 4.015493 2.438146 3.717632 11 12 13 14 15 11 H 0.000000 12 H 4.321658 0.000000 13 H 3.244716 3.765095 0.000000 14 H 2.822381 2.556874 1.818171 0.000000 15 H 3.765095 3.062081 4.321658 3.982806 0.000000 16 H 4.240062 2.480882 5.108321 4.125896 1.755480 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5842076 3.7462408 2.3587015 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 229.9226087186 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000101 Rot= 1.000000 0.000000 0.000000 -0.000152 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671717922 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= 4.25D-02 4.97D-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= 1.38D-03 9.02D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-05 6.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-08 5.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-10 4.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-12 2.80D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000845718 -0.002376154 -0.001347166 2 6 0.000944628 0.002480717 0.000473631 3 6 0.002105830 0.017484359 0.000590077 4 6 0.000845718 0.002376154 -0.001347166 5 6 -0.000944629 -0.002480717 0.000473631 6 6 -0.002105830 -0.017484359 0.000590077 7 1 -0.000241097 -0.000081197 -0.000060769 8 1 -0.000006531 0.000501913 0.000379191 9 1 0.000006531 -0.000501913 0.000379191 10 1 -0.000321124 -0.000996070 -0.000294705 11 1 -0.000130761 -0.002654451 0.000526959 12 1 -0.000074687 -0.000191378 -0.000267217 13 1 0.000130761 0.002654451 0.000526959 14 1 0.000321124 0.000996070 -0.000294705 15 1 0.000074687 0.000191378 -0.000267218 16 1 0.000241097 0.000081197 -0.000060769 ------------------------------------------------------------------- Cartesian Forces: Max 0.017484359 RMS 0.003736270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000456 at pt 70 Maximum DWI gradient std dev = 0.006137377 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 3.76979 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020526 0.791064 1.221284 2 6 0 0.641539 1.301962 -0.028354 3 6 0 0.028861 1.341408 -1.193982 4 6 0 0.020526 -0.791064 1.221284 5 6 0 -0.641539 -1.301962 -0.028354 6 6 0 -0.028861 -1.341408 -1.193982 7 1 0 0.481976 1.153233 2.110570 8 1 0 1.697761 1.498334 0.028993 9 1 0 -1.697761 -1.498334 0.028993 10 1 0 1.019872 -1.146091 -1.289780 11 1 0 -0.547578 -1.580179 -2.103955 12 1 0 -1.055954 1.106947 1.266702 13 1 0 0.547578 1.580179 -2.103955 14 1 0 -1.019872 1.146091 -1.289780 15 1 0 1.055954 -1.106947 1.266702 16 1 0 -0.481976 -1.153233 2.110570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503643 0.000000 3 C 2.477666 1.317430 0.000000 4 C 1.582660 2.515554 3.221958 0.000000 5 C 2.515554 2.902881 2.965727 1.503643 0.000000 6 C 3.221958 2.965727 2.683437 2.477666 1.317430 7 H 1.083746 2.150017 3.340777 2.187248 3.444600 8 H 2.207781 1.075850 2.074975 3.078314 3.649284 9 H 3.078314 3.649284 3.541332 2.207781 1.075850 10 H 3.337730 2.779801 2.679352 2.725835 2.091836 11 H 4.117984 3.745512 3.113841 3.464485 2.096271 12 H 1.083492 2.143988 2.699401 2.182503 2.766180 13 H 3.464485 2.096271 1.074304 4.117984 3.745512 14 H 2.725835 2.091836 1.071059 3.337730 2.779801 15 H 2.182503 2.766180 3.619991 1.083492 2.143988 16 H 2.187248 3.444600 4.171841 1.083746 2.150017 6 7 8 9 10 6 C 0.000000 7 H 4.171841 0.000000 8 H 3.541332 2.435197 0.000000 9 H 2.074975 4.014352 4.528751 0.000000 10 H 1.071059 4.139880 3.031779 3.041178 0.000000 11 H 1.074304 5.127743 4.366722 2.424683 1.818849 12 H 3.619991 1.754846 3.044348 2.954882 3.990092 13 H 3.113841 4.236603 2.424683 4.366722 2.884179 14 H 2.679352 3.717254 3.041178 3.031779 3.068330 15 H 2.699401 2.479915 2.954882 3.044348 2.557037 16 H 3.340777 2.499798 4.014352 2.435197 3.717254 11 12 13 14 15 11 H 0.000000 12 H 4.340556 0.000000 13 H 3.344732 3.762525 0.000000 14 H 2.884179 2.557037 1.818849 0.000000 15 H 3.762525 3.059654 4.340556 3.990092 0.000000 16 H 4.236603 2.479915 5.127743 4.139880 1.754846 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5942530 3.6787727 2.3352219 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 229.3991754076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000111 Rot= 1.000000 0.000000 0.000000 -0.000129 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674228537 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= 4.25D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-03 9.15D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 6.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.74D-08 5.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-10 4.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-12 2.85D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000893791 -0.001423732 -0.001428547 2 6 0.000869391 0.002883990 0.000500165 3 6 0.002128119 0.015331509 0.000659622 4 6 0.000893791 0.001423732 -0.001428547 5 6 -0.000869391 -0.002883990 0.000500165 6 6 -0.002128119 -0.015331509 0.000659622 7 1 -0.000252339 -0.000035699 -0.000053024 8 1 0.000006032 0.000441934 0.000347134 9 1 -0.000006032 -0.000441934 0.000347134 10 1 -0.000283247 -0.000981465 -0.000258777 11 1 -0.000147165 -0.002260424 0.000506127 12 1 -0.000090048 -0.000154646 -0.000272700 13 1 0.000147165 0.002260424 0.000506127 14 1 0.000283247 0.000981465 -0.000258777 15 1 0.000090048 0.000154646 -0.000272700 16 1 0.000252339 0.000035699 -0.000053024 ------------------------------------------------------------------- Cartesian Forces: Max 0.015331509 RMS 0.003298971 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 = 0.006335693 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 4.08405 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022357 0.788765 1.218435 2 6 0 0.643220 1.307771 -0.027125 3 6 0 0.032870 1.369667 -1.192610 4 6 0 0.022357 -0.788765 1.218435 5 6 0 -0.643220 -1.307771 -0.027125 6 6 0 -0.032870 -1.369667 -1.192610 7 1 0 0.475934 1.152691 2.109548 8 1 0 1.698368 1.508118 0.036644 9 1 0 -1.698368 -1.508118 0.036644 10 1 0 1.014261 -1.168085 -1.295151 11 1 0 -0.553038 -1.629760 -2.095811 12 1 0 -1.058332 1.103624 1.260246 13 1 0 0.553038 1.629760 -2.095811 14 1 0 -1.014261 1.168085 -1.295151 15 1 0 1.058332 -1.103624 1.260246 16 1 0 -0.475934 -1.152691 2.109548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504586 0.000000 3 C 2.480652 1.317085 0.000000 4 C 1.578163 2.516417 3.236058 0.000000 5 C 2.516417 2.914788 2.997353 1.504586 0.000000 6 C 3.236058 2.997353 2.740122 2.480652 1.317085 7 H 1.083891 2.148815 3.338807 2.183820 3.445541 8 H 2.207939 1.075892 2.074636 3.079175 3.662831 9 H 3.079175 3.662831 3.576296 2.207939 1.075892 10 H 3.349919 2.806319 2.722835 2.728713 2.091565 11 H 4.137042 3.786764 3.186789 3.467359 2.095536 12 H 1.083572 2.143426 2.697777 2.179627 2.764864 13 H 3.467359 2.095536 1.074242 4.137042 3.786764 14 H 2.728713 2.091565 1.071276 3.349919 2.806319 15 H 2.179627 2.764864 3.631149 1.083572 2.143426 16 H 2.183820 3.445541 4.186337 1.083891 2.148815 6 7 8 9 10 6 C 0.000000 7 H 4.186337 0.000000 8 H 3.576296 2.432613 0.000000 9 H 2.074636 4.013033 4.542631 0.000000 10 H 1.071276 4.155452 3.066553 3.040996 0.000000 11 H 1.074242 5.146442 4.411629 2.423621 1.819512 12 H 3.631149 1.754336 3.043059 2.954327 3.998295 13 H 3.186789 4.233035 2.423621 4.411629 2.946476 14 H 2.722835 3.716571 3.040996 3.066553 3.093961 15 H 2.697777 2.480214 2.954327 3.043059 2.556590 16 H 3.338807 2.494162 4.013033 2.432613 3.716571 11 12 13 14 15 11 H 0.000000 12 H 4.357732 0.000000 13 H 3.442074 3.759847 0.000000 14 H 2.946476 2.556590 1.819512 0.000000 15 H 3.759847 3.058138 4.357732 3.998295 0.000000 16 H 4.233035 2.480214 5.146442 4.155452 1.754336 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6063365 3.6096147 2.3110512 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 228.8546434682 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000120 Rot= 1.000000 0.000000 0.000000 -0.000108 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676442071 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-03 9.28D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-05 6.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-08 5.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-10 4.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-12 2.89D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.28D-08. 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 -0.000955413 -0.000915941 -0.001467289 2 6 0.000783117 0.003037940 0.000520944 3 6 0.002101605 0.013418271 0.000703015 4 6 0.000955413 0.000915941 -0.001467289 5 6 -0.000783117 -0.003037940 0.000520944 6 6 -0.002101605 -0.013418271 0.000703015 7 1 -0.000265180 -0.000016244 -0.000046889 8 1 0.000013906 0.000381991 0.000318613 9 1 -0.000013906 -0.000381991 0.000318613 10 1 -0.000251956 -0.000939852 -0.000222442 11 1 -0.000161439 -0.001910317 0.000468703 12 1 -0.000101710 -0.000141412 -0.000274655 13 1 0.000161439 0.001910317 0.000468703 14 1 0.000251956 0.000939852 -0.000222442 15 1 0.000101710 0.000141412 -0.000274655 16 1 0.000265180 0.000016244 -0.000046889 ------------------------------------------------------------------- Cartesian Forces: Max 0.013418271 RMS 0.002917597 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 = 0.006344578 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.39834 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024580 0.787022 1.215155 2 6 0 0.644928 1.314474 -0.025699 3 6 0 0.037319 1.397701 -1.191011 4 6 0 0.024580 -0.787022 1.215155 5 6 0 -0.644928 -1.314474 -0.025699 6 6 0 -0.037319 -1.397701 -1.191011 7 1 0 0.468759 1.152459 2.108570 8 1 0 1.699177 1.517589 0.044640 9 1 0 -1.699177 -1.517589 0.044640 10 1 0 1.008515 -1.191801 -1.300380 11 1 0 -0.559302 -1.677367 -2.087212 12 1 0 -1.061349 1.100027 1.252898 13 1 0 0.559302 1.677367 -2.087212 14 1 0 -1.008515 1.191801 -1.300380 15 1 0 1.061349 -1.100027 1.252898 16 1 0 -0.468759 -1.152459 2.108570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505378 0.000000 3 C 2.483222 1.316840 0.000000 4 C 1.574812 2.518101 3.250047 0.000000 5 C 2.518101 2.928326 3.029736 1.505378 0.000000 6 C 3.250047 3.029736 2.796397 2.483222 1.316840 7 H 1.084029 2.147647 3.336693 2.181072 3.446906 8 H 2.207979 1.075938 2.074362 3.079872 3.677003 9 H 3.079872 3.677003 3.611255 2.207979 1.075938 10 H 3.363174 2.835211 2.767797 2.731280 2.091348 11 H 4.155089 3.827677 3.258093 3.469763 2.094960 12 H 1.083645 2.142937 2.695992 2.177526 2.763699 13 H 3.469763 2.094960 1.074177 4.155089 3.827677 14 H 2.731280 2.091348 1.071505 3.363174 2.835211 15 H 2.177526 2.763699 3.641425 1.083645 2.142937 16 H 2.181072 3.446906 4.200793 1.084029 2.147647 6 7 8 9 10 6 C 0.000000 7 H 4.200793 0.000000 8 H 3.611255 2.430443 0.000000 9 H 2.074362 4.011098 4.556436 0.000000 10 H 1.071505 4.172270 3.102722 3.040857 0.000000 11 H 1.074177 5.164244 4.455700 2.422733 1.820145 12 H 3.641425 1.753897 3.042162 2.952732 4.006999 13 H 3.258093 4.229458 2.422733 4.455700 3.008823 14 H 2.767797 3.715485 3.040857 3.102722 3.122493 15 H 2.695992 2.481336 2.952732 3.042162 2.555474 16 H 3.336693 2.488290 4.011098 2.430443 3.715485 11 12 13 14 15 11 H 0.000000 12 H 4.372905 0.000000 13 H 3.536313 3.757149 0.000000 14 H 3.008823 2.555474 1.820145 0.000000 15 H 3.757149 3.057136 4.372905 4.006999 0.000000 16 H 4.229458 2.481336 5.164244 4.172270 1.753897 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6203891 3.5401591 2.2866655 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 228.3050463076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000124 Rot= 1.000000 0.000000 0.000000 -0.000091 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678393354 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.99D-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= 1.28D-03 9.43D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-05 5.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-08 5.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-10 4.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-12 2.91D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.27D-08. 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 -0.001024778 -0.000627093 -0.001469171 2 6 0.000685634 0.002999422 0.000532013 3 6 0.002038462 0.011725099 0.000725770 4 6 0.001024778 0.000627093 -0.001469171 5 6 -0.000685634 -0.002999422 0.000532013 6 6 -0.002038462 -0.011725099 0.000725770 7 1 -0.000278085 -0.000005926 -0.000042891 8 1 0.000017650 0.000321317 0.000292645 9 1 -0.000017650 -0.000321317 0.000292645 10 1 -0.000225556 -0.000884636 -0.000189586 11 1 -0.000172391 -0.001609505 0.000426478 12 1 -0.000110938 -0.000138998 -0.000275257 13 1 0.000172391 0.001609505 0.000426478 14 1 0.000225556 0.000884636 -0.000189586 15 1 0.000110938 0.000138998 -0.000275257 16 1 0.000278085 0.000005926 -0.000042891 ------------------------------------------------------------------- Cartesian Forces: Max 0.011725099 RMS 0.002578427 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 = 0.006289057 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 4.71265 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027281 0.785622 1.211464 2 6 0 0.646619 1.321802 -0.024072 3 6 0 0.042181 1.425491 -1.189197 4 6 0 0.027281 -0.785622 1.211464 5 6 0 -0.646619 -1.321802 -0.024072 6 6 0 -0.042181 -1.425491 -1.189197 7 1 0 0.460278 1.152491 2.107624 8 1 0 1.700145 1.526482 0.052998 9 1 0 -1.700145 -1.526482 0.052998 10 1 0 1.002641 -1.217036 -1.305459 11 1 0 -0.566400 -1.722997 -2.078243 12 1 0 -1.065088 1.095934 1.244570 13 1 0 0.566400 1.722997 -2.078243 14 1 0 -1.002641 1.217036 -1.305459 15 1 0 1.065088 -1.095934 1.244570 16 1 0 -0.460278 -1.152491 2.107624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506048 0.000000 3 C 2.485444 1.316667 0.000000 4 C 1.572192 2.520192 3.263804 0.000000 5 C 2.520192 2.942976 3.062610 1.506048 0.000000 6 C 3.263804 3.062610 2.852229 2.485444 1.316667 7 H 1.084163 2.146514 3.334421 2.178732 3.448403 8 H 2.207922 1.075988 2.074149 3.079991 3.691337 9 H 3.079991 3.691337 3.645942 2.207922 1.075988 10 H 3.377319 2.866078 2.814062 2.733559 2.091168 11 H 4.172049 3.868053 3.327724 3.471787 2.094519 12 H 1.083712 2.142524 2.694044 2.175918 2.762249 13 H 3.471787 2.094519 1.074113 4.172049 3.868053 14 H 2.733559 2.091168 1.071738 3.377319 2.866078 15 H 2.175918 2.762249 3.650635 1.083712 2.142524 16 H 2.178732 3.448403 4.215150 1.084163 2.146514 6 7 8 9 10 6 C 0.000000 7 H 4.215150 0.000000 8 H 3.645942 2.428709 0.000000 9 H 2.074149 4.008218 4.569744 0.000000 10 H 1.071738 4.190221 3.139874 3.040759 0.000000 11 H 1.074113 5.181119 4.498726 2.422021 1.820737 12 H 3.650635 1.753512 3.041665 2.949611 4.015965 13 H 3.327724 4.225900 2.422021 4.498726 3.071041 14 H 2.814062 3.713951 3.040759 3.139874 3.153706 15 H 2.694044 2.483158 2.949611 3.041665 2.553666 16 H 3.334421 2.482009 4.008218 2.428709 3.713951 11 12 13 14 15 11 H 0.000000 12 H 4.385903 0.000000 13 H 3.627411 3.754470 0.000000 14 H 3.071041 2.553666 1.820737 0.000000 15 H 3.754470 3.056457 4.385903 4.015965 0.000000 16 H 4.225900 2.483158 5.181119 4.190221 1.753512 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6363021 3.4713475 2.2624007 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 227.7608671692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000121 Rot= 1.000000 0.000000 0.000000 -0.000075 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680112377 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 5.01D-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= 1.27D-03 9.57D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-05 5.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.76D-08 5.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-10 4.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-12 2.91D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001094169 -0.000449577 -0.001437831 2 6 0.000580204 0.002830117 0.000530185 3 6 0.001949488 0.010231961 0.000731641 4 6 0.001094169 0.000449577 -0.001437831 5 6 -0.000580204 -0.002830117 0.000530185 6 6 -0.001949488 -0.010231961 0.000731641 7 1 -0.000289822 0.000002037 -0.000040906 8 1 0.000018319 0.000260519 0.000267913 9 1 -0.000018319 -0.000260519 0.000267913 10 1 -0.000202844 -0.000824420 -0.000161048 11 1 -0.000179936 -0.001354160 0.000384720 12 1 -0.000117538 -0.000141022 -0.000274673 13 1 0.000179936 0.001354160 0.000384720 14 1 0.000202844 0.000824420 -0.000161048 15 1 0.000117538 0.000141022 -0.000274673 16 1 0.000289822 -0.000002037 -0.000040906 ------------------------------------------------------------------- Cartesian Forces: Max 0.010231961 RMS 0.002275032 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 = 0.006258267 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.02696 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030537 0.784446 1.207396 2 6 0 0.648241 1.329512 -0.022251 3 6 0 0.047431 1.453028 -1.187179 4 6 0 0.030537 -0.784446 1.207396 5 6 0 -0.648241 -1.329512 -0.022251 6 6 0 -0.047431 -1.453028 -1.187179 7 1 0 0.450340 1.152832 2.106697 8 1 0 1.701234 1.534503 0.061703 9 1 0 -1.701234 -1.534503 0.061703 10 1 0 0.996655 -1.243692 -1.310397 11 1 0 -0.574367 -1.766703 -2.068958 12 1 0 -1.069624 1.091194 1.235176 13 1 0 0.574367 1.766703 -2.068958 14 1 0 -0.996655 1.243692 -1.310397 15 1 0 1.069624 -1.091194 1.235176 16 1 0 -0.450340 -1.152832 2.106697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506609 0.000000 3 C 2.487383 1.316543 0.000000 4 C 1.570080 2.522382 3.277280 0.000000 5 C 2.522382 2.958256 3.095730 1.506609 0.000000 6 C 3.277280 3.095730 2.907603 2.487383 1.316543 7 H 1.084293 2.145414 3.331977 2.176699 3.449831 8 H 2.207766 1.076041 2.073984 3.079183 3.705356 9 H 3.079183 3.705356 3.680065 2.207766 1.076041 10 H 3.392307 2.898636 2.861557 2.735613 2.091021 11 H 4.187913 3.907727 3.395708 3.473505 2.094183 12 H 1.083775 2.142190 2.691940 2.174661 2.760164 13 H 3.473505 2.094183 1.074052 4.187913 3.907727 14 H 2.735613 2.091021 1.071971 3.392307 2.898636 15 H 2.174661 2.760164 3.658653 1.083775 2.142190 16 H 2.176699 3.449831 4.229409 1.084293 2.145414 6 7 8 9 10 6 C 0.000000 7 H 4.229409 0.000000 8 H 3.680065 2.427428 0.000000 9 H 2.073984 4.004128 4.582094 0.000000 10 H 1.071971 4.209313 3.177650 3.040697 0.000000 11 H 1.074052 5.197096 4.540489 2.421459 1.821282 12 H 3.658653 1.753180 3.041581 2.944529 4.025064 13 H 3.395708 4.222359 2.421459 4.540489 3.133085 14 H 2.861557 3.711951 3.040697 3.177650 3.187533 15 H 2.691940 2.485702 2.944529 3.041581 2.551180 16 H 3.331977 2.475341 4.004128 2.427428 3.711951 11 12 13 14 15 11 H 0.000000 12 H 4.396607 0.000000 13 H 3.715448 3.751842 0.000000 14 H 3.133085 2.551180 1.821282 0.000000 15 H 3.751842 3.056010 4.396607 4.025064 0.000000 16 H 4.222359 2.485702 5.197096 4.209313 1.753180 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6539289 3.4038348 2.2384990 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 227.2289983006 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000111 Rot= 1.000000 0.000000 0.000000 -0.000060 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681625763 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= 4.26D-02 5.02D-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= 1.26D-03 9.70D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-05 5.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.76D-08 5.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-10 4.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-12 2.89D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001155177 -0.000334340 -0.001379496 2 6 0.000471334 0.002582364 0.000514964 3 6 0.001842837 0.008919040 0.000724866 4 6 0.001155177 0.000334340 -0.001379496 5 6 -0.000471334 -0.002582364 0.000514964 6 6 -0.001842837 -0.008919040 0.000724866 7 1 -0.000299137 0.000009129 -0.000040742 8 1 0.000016675 0.000201295 0.000243616 9 1 -0.000016675 -0.000201295 0.000243616 10 1 -0.000183209 -0.000763981 -0.000136338 11 1 -0.000184275 -0.001138198 0.000345425 12 1 -0.000120763 -0.000144369 -0.000272294 13 1 0.000184275 0.001138198 0.000345425 14 1 0.000183209 0.000763981 -0.000136338 15 1 0.000120763 0.000144369 -0.000272294 16 1 0.000299137 -0.000009129 -0.000040742 ------------------------------------------------------------------- Cartesian Forces: Max 0.008919040 RMS 0.002003762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000466 at pt 68 Maximum DWI gradient std dev = 0.006314616 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.34128 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034406 0.783415 1.202988 2 6 0 0.649743 1.337388 -0.020249 3 6 0 0.053039 1.480304 -1.184968 4 6 0 0.034406 -0.783415 1.202988 5 6 0 -0.649743 -1.337388 -0.020249 6 6 0 -0.053039 -1.480304 -1.184968 7 1 0 0.438834 1.153543 2.105769 8 1 0 1.702407 1.541365 0.070713 9 1 0 -1.702407 -1.541365 0.070713 10 1 0 0.990582 -1.271728 -1.315202 11 1 0 -0.583229 -1.808546 -2.059391 12 1 0 -1.075008 1.085702 1.224660 13 1 0 0.583229 1.808546 -2.059391 14 1 0 -0.990582 1.271728 -1.315202 15 1 0 1.075008 -1.085702 1.224660 16 1 0 -0.438834 -1.153543 2.105769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507068 0.000000 3 C 2.489103 1.316453 0.000000 4 C 1.568341 2.524432 3.290456 0.000000 5 C 2.524432 2.973734 3.128875 1.507068 0.000000 6 C 3.290456 3.128875 2.962507 2.489103 1.316453 7 H 1.084419 2.144350 3.329349 2.174945 3.451042 8 H 2.207500 1.076096 2.073856 3.077155 3.718616 9 H 3.077155 3.718616 3.713328 2.207500 1.076096 10 H 3.408152 2.932672 2.910263 2.737518 2.090904 11 H 4.202688 3.946546 3.462078 3.474980 2.093923 12 H 1.083836 2.141941 2.689704 2.173676 2.757175 13 H 3.474980 2.093923 1.073993 4.202688 3.946546 14 H 2.737518 2.090904 1.072199 3.408152 2.932672 15 H 2.173676 2.757175 3.665394 1.083836 2.141941 16 H 2.174945 3.451042 4.243588 1.084419 2.144350 6 7 8 9 10 6 C 0.000000 7 H 4.243588 0.000000 8 H 3.713328 2.426619 0.000000 9 H 2.073856 3.998612 4.593037 0.000000 10 H 1.072199 4.229588 3.215735 3.040667 0.000000 11 H 1.073993 5.212212 4.580762 2.421010 1.821777 12 H 3.665394 1.752905 3.041917 2.937125 4.034234 13 H 3.462078 4.218820 2.421010 4.580762 3.194972 14 H 2.910263 3.709480 3.040667 3.215735 3.224002 15 H 2.689704 2.489034 2.937125 3.041917 2.548065 16 H 3.329349 2.468389 3.998612 2.426619 3.709480 11 12 13 14 15 11 H 0.000000 12 H 4.404942 0.000000 13 H 3.800524 3.749300 0.000000 14 H 3.194972 2.548065 1.821777 0.000000 15 H 3.749300 3.055743 4.404942 4.034234 0.000000 16 H 4.218820 2.489034 5.212212 4.229588 1.752905 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6731133 3.3380863 2.2151407 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 226.7141997074 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000095 Rot= 1.000000 0.000000 0.000000 -0.000045 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682957421 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= 4.26D-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= 1.26D-03 9.83D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 5.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.76D-08 4.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-10 4.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-12 2.86D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001199765 -0.000257384 -0.001301741 2 6 0.000364121 0.002296450 0.000487476 3 6 0.001724129 0.007767275 0.000709797 4 6 0.001199765 0.000257384 -0.001301741 5 6 -0.000364121 -0.002296450 0.000487476 6 6 -0.001724129 -0.007767275 0.000709797 7 1 -0.000304829 0.000014943 -0.000042273 8 1 0.000013124 0.000145848 0.000219419 9 1 -0.000013124 -0.000145848 0.000219419 10 1 -0.000166449 -0.000705459 -0.000114575 11 1 -0.000185424 -0.000955906 0.000309345 12 1 -0.000119842 -0.000147288 -0.000267447 13 1 0.000185424 0.000955906 0.000309345 14 1 0.000166449 0.000705459 -0.000114575 15 1 0.000119842 0.000147288 -0.000267447 16 1 0.000304829 -0.000014943 -0.000042273 ------------------------------------------------------------------- Cartesian Forces: Max 0.007767275 RMS 0.001761930 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 = 0.006526175 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.65560 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038920 0.782476 1.198276 2 6 0 0.651077 1.345251 -0.018089 3 6 0 0.058967 1.507311 -1.182568 4 6 0 0.038920 -0.782476 1.198276 5 6 0 -0.651077 -1.345251 -0.018089 6 6 0 -0.058967 -1.507311 -1.182568 7 1 0 0.425714 1.154664 2.104818 8 1 0 1.703628 1.546829 0.079959 9 1 0 -1.703628 -1.546829 0.079959 10 1 0 0.984449 -1.301120 -1.319865 11 1 0 -0.592989 -1.848591 -2.049569 12 1 0 -1.081247 1.079399 1.213009 13 1 0 0.592989 1.848591 -2.049569 14 1 0 -0.984449 1.301120 -1.319865 15 1 0 1.081247 -1.079399 1.213009 16 1 0 -0.425714 -1.154664 2.104818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507433 0.000000 3 C 2.490659 1.316385 0.000000 4 C 1.566887 2.526163 3.303323 0.000000 5 C 2.526163 2.989048 3.161848 1.507433 0.000000 6 C 3.303323 3.161848 3.016928 2.490659 1.316385 7 H 1.084541 2.143326 3.326525 2.173463 3.451926 8 H 2.207112 1.076155 2.073751 3.073686 3.730734 9 H 3.073686 3.730734 3.745462 2.207112 1.076155 10 H 3.424864 2.968002 2.960178 2.739352 2.090817 11 H 4.216397 3.984375 3.526871 3.476263 2.093714 12 H 1.083894 2.141781 2.687375 2.172918 2.753103 13 H 3.476263 2.093714 1.073938 4.216397 3.984375 14 H 2.739352 2.090817 1.072420 3.424864 2.968002 15 H 2.172918 2.753103 3.670819 1.083894 2.141781 16 H 2.173463 3.451926 4.257692 1.084541 2.143326 6 7 8 9 10 6 C 0.000000 7 H 4.257692 0.000000 8 H 3.745462 2.426296 0.000000 9 H 2.073751 3.991519 4.602186 0.000000 10 H 1.072420 4.251061 3.253849 3.040665 0.000000 11 H 1.073938 5.226494 4.619331 2.420634 1.822225 12 H 3.670819 1.752689 3.042667 2.927155 4.043442 13 H 3.526871 4.215264 2.420634 4.619331 3.256745 14 H 2.960178 3.706544 3.040665 3.253849 3.263160 15 H 2.687375 2.493208 2.927155 3.042667 2.544402 16 H 3.326525 2.461286 3.991519 2.426296 3.706544 11 12 13 14 15 11 H 0.000000 12 H 4.410889 0.000000 13 H 3.882744 3.746884 0.000000 14 H 3.256745 2.544402 1.822225 0.000000 15 H 3.746884 3.055617 4.410889 4.043442 0.000000 16 H 4.215264 2.493208 5.226494 4.251061 1.752689 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6937151 3.2744206 2.1924584 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 226.2198265012 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000073 Rot= 1.000000 0.000000 0.000000 -0.000029 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684128793 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= 4.26D-02 5.07D-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 9.94D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-05 5.84D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-08 4.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-10 4.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-12 2.80D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001221030 -0.000205277 -0.001211637 2 6 0.000263723 0.002001927 0.000449376 3 6 0.001597002 0.006758800 0.000690065 4 6 0.001221030 0.000205277 -0.001211637 5 6 -0.000263723 -0.002001927 0.000449376 6 6 -0.001597002 -0.006758800 0.000690065 7 1 -0.000305841 0.000018737 -0.000045327 8 1 0.000007901 0.000096340 0.000195262 9 1 -0.000007901 -0.000096340 0.000195262 10 1 -0.000152510 -0.000649408 -0.000094923 11 1 -0.000183159 -0.000802460 0.000276798 12 1 -0.000114288 -0.000148602 -0.000259614 13 1 0.000183159 0.000802460 0.000276798 14 1 0.000152510 0.000649408 -0.000094923 15 1 0.000114288 0.000148602 -0.000259614 16 1 0.000305841 -0.000018737 -0.000045327 ------------------------------------------------------------------- Cartesian Forces: Max 0.006758800 RMS 0.001547072 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 = 0.006987772 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.96991 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044072 0.781585 1.193295 2 6 0 0.652210 1.352960 -0.015799 3 6 0 0.065170 1.534046 -1.179979 4 6 0 0.044072 -0.781585 1.193295 5 6 0 -0.652210 -1.352960 -0.015799 6 6 0 -0.065170 -1.534046 -1.179979 7 1 0 0.411020 1.156197 2.103811 8 1 0 1.704861 1.550736 0.089351 9 1 0 -1.704861 -1.550736 0.089351 10 1 0 0.978285 -1.331825 -1.324354 11 1 0 -0.603606 -1.886927 -2.039510 12 1 0 -1.088290 1.072280 1.200260 13 1 0 0.603606 1.886927 -2.039510 14 1 0 -0.978285 1.331825 -1.324354 15 1 0 1.088290 -1.072280 1.200260 16 1 0 -0.411020 -1.156197 2.103811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507709 0.000000 3 C 2.492100 1.316329 0.000000 4 C 1.565653 2.527454 3.315874 0.000000 5 C 2.527454 3.003917 3.194488 1.507709 0.000000 6 C 3.315874 3.194488 3.070860 2.492100 1.316329 7 H 1.084658 2.142343 3.323501 2.172254 3.452401 8 H 2.206593 1.076218 2.073658 3.068654 3.741429 9 H 3.068654 3.741429 3.776253 2.206593 1.076218 10 H 3.442423 3.004450 3.011286 2.741182 2.090761 11 H 4.229074 4.021113 3.590141 3.477398 2.093535 12 H 1.083948 2.141710 2.685002 2.172351 2.747864 13 H 3.477398 2.093535 1.073886 4.229074 4.021113 14 H 2.741182 2.090761 1.072631 3.442423 3.004450 15 H 2.172351 2.747864 3.674949 1.083948 2.141710 16 H 2.172254 3.452401 4.271702 1.084658 2.142343 6 7 8 9 10 6 C 0.000000 7 H 4.271702 0.000000 8 H 3.776253 2.426466 0.000000 9 H 2.073658 3.982774 4.609266 0.000000 10 H 1.072631 4.273683 3.291753 3.040684 0.000000 11 H 1.073886 5.239960 4.656028 2.420296 1.822626 12 H 3.674949 1.752534 3.043802 2.914532 4.052671 13 H 3.590141 4.211670 2.420296 4.656028 3.318463 14 H 3.011286 3.703152 3.040684 3.291753 3.305027 15 H 2.685002 2.498241 2.914532 3.043802 2.540304 16 H 3.323501 2.454163 3.982774 2.426466 3.703152 11 12 13 14 15 11 H 0.000000 12 H 4.414515 0.000000 13 H 3.962238 3.744633 0.000000 14 H 3.318463 2.540304 1.822626 0.000000 15 H 3.744633 3.055592 4.414515 4.052671 0.000000 16 H 4.211670 2.498241 5.239960 4.273683 1.752534 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7156280 3.2130210 2.1705374 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 225.7480119757 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000049 Rot= 1.000000 0.000000 0.000000 -0.000013 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685158862 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= 4.26D-02 5.10D-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= 1.24D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-05 5.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.74D-08 4.80D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-10 4.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 2.73D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001213834 -0.000169474 -0.001114871 2 6 0.000174673 0.001719452 0.000402385 3 6 0.001463767 0.005876994 0.000668173 4 6 0.001213834 0.000169474 -0.001114871 5 6 -0.000174673 -0.001719452 0.000402385 6 6 -0.001463767 -0.005876994 0.000668173 7 1 -0.000301324 0.000020007 -0.000049570 8 1 0.000001283 0.000054487 0.000171223 9 1 -0.000001283 -0.000054487 0.000171223 10 1 -0.000141231 -0.000595596 -0.000076753 11 1 -0.000177194 -0.000673775 0.000247872 12 1 -0.000104105 -0.000147440 -0.000248459 13 1 0.000177194 0.000673775 0.000247872 14 1 0.000141231 0.000595596 -0.000076753 15 1 0.000104105 0.000147440 -0.000248459 16 1 0.000301324 -0.000020007 -0.000049570 ------------------------------------------------------------------- Cartesian Forces: Max 0.005876994 RMS 0.001356616 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 = 0.007810917 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.28423 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049807 0.780709 1.188079 2 6 0 0.653121 1.360423 -0.013418 3 6 0 0.071589 1.560517 -1.177193 4 6 0 0.049807 -0.780709 1.188079 5 6 0 -0.653121 -1.360423 -0.013418 6 6 0 -0.071589 -1.560517 -1.177193 7 1 0 0.394892 1.158096 2.102706 8 1 0 1.706069 1.553038 0.098778 9 1 0 -1.706069 -1.553038 0.098778 10 1 0 0.972120 -1.363774 -1.328614 11 1 0 -0.614988 -1.923687 -2.029225 12 1 0 -1.096026 1.064399 1.186509 13 1 0 0.614988 1.923687 -2.029225 14 1 0 -0.972120 1.363774 -1.328614 15 1 0 1.096026 -1.064399 1.186509 16 1 0 -0.394892 -1.158096 2.102706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507903 0.000000 3 C 2.493461 1.316278 0.000000 4 C 1.564592 2.528246 3.328111 0.000000 5 C 2.528246 3.018157 3.226681 1.507903 0.000000 6 C 3.328111 3.226681 3.124317 2.493461 1.316278 7 H 1.084768 2.141402 3.320272 2.171311 3.452427 8 H 2.205939 1.076284 2.073567 3.062050 3.750549 9 H 3.062050 3.750549 3.805574 2.205939 1.076284 10 H 3.460764 3.041833 3.063554 2.743058 2.090732 11 H 4.240781 4.056717 3.651989 3.478418 2.093370 12 H 1.084000 2.141721 2.682638 2.171948 2.741488 13 H 3.478418 2.093370 1.073840 4.240781 4.056717 14 H 2.743058 2.090732 1.072831 3.460764 3.041833 15 H 2.171948 2.741488 3.677872 1.084000 2.141721 16 H 2.171311 3.452427 4.285581 1.084768 2.141402 6 7 8 9 10 6 C 0.000000 7 H 4.285581 0.000000 8 H 3.805574 2.427116 0.000000 9 H 2.073567 3.972406 4.614151 0.000000 10 H 1.072831 4.297322 3.329252 3.040718 0.000000 11 H 1.073840 5.252627 4.690769 2.419966 1.822984 12 H 3.677872 1.752436 3.045268 2.899360 4.061908 13 H 3.651989 4.208019 2.419966 4.690769 3.380206 14 H 3.063554 3.699322 3.040718 3.329252 3.349565 15 H 2.682638 2.504095 2.899360 3.045268 2.535907 16 H 3.320272 2.447141 3.972406 2.427116 3.699322 11 12 13 14 15 11 H 0.000000 12 H 4.415993 0.000000 13 H 4.039198 3.742578 0.000000 14 H 3.380206 2.535907 1.822984 0.000000 15 H 3.742578 3.055630 4.415993 4.061908 0.000000 16 H 4.208019 2.504095 5.252627 4.297322 1.752436 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7387897 3.1539332 2.1494088 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 225.2995754775 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000024 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686064057 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= 4.25D-02 5.13D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-05 5.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-08 4.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-10 4.25D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.65D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001175372 -0.000144055 -0.001015610 2 6 0.000100250 0.001462177 0.000348195 3 6 0.001325976 0.005106269 0.000645522 4 6 0.001175372 0.000144055 -0.001015610 5 6 -0.000100250 -0.001462178 0.000348195 6 6 -0.001325976 -0.005106269 0.000645522 7 1 -0.000290712 0.000018660 -0.000054452 8 1 -0.000006268 0.000021307 0.000147442 9 1 0.000006268 -0.000021307 0.000147442 10 1 -0.000132182 -0.000543517 -0.000059678 11 1 -0.000167408 -0.000566266 0.000222432 12 1 -0.000089890 -0.000143187 -0.000233851 13 1 0.000167408 0.000566266 0.000222432 14 1 0.000132182 0.000543517 -0.000059678 15 1 0.000089890 0.000143187 -0.000233851 16 1 0.000290712 -0.000018660 -0.000054452 ------------------------------------------------------------------- Cartesian Forces: Max 0.005106269 RMS 0.001187781 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 = 0.009080103 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.59855 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056027 0.779824 1.182654 2 6 0 0.653811 1.367594 -0.010993 3 6 0 0.078153 1.586753 -1.174197 4 6 0 0.056027 -0.779824 1.182654 5 6 0 -0.653811 -1.367594 -0.010993 6 6 0 -0.078153 -1.586753 -1.174197 7 1 0 0.377572 1.160271 2.101457 8 1 0 1.707224 1.553796 0.108113 9 1 0 -1.707224 -1.553796 0.108113 10 1 0 0.965986 -1.396866 -1.332565 11 1 0 -0.626986 -1.959061 -2.018716 12 1 0 -1.104282 1.055874 1.171907 13 1 0 0.626986 1.959061 -2.018716 14 1 0 -0.965986 1.396866 -1.332565 15 1 0 1.104282 -1.055874 1.171907 16 1 0 -0.377572 -1.160271 2.101457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508024 0.000000 3 C 2.494772 1.316228 0.000000 4 C 1.563668 2.528545 3.340049 0.000000 5 C 2.528545 3.031687 3.258371 1.508024 0.000000 6 C 3.340049 3.258371 3.177354 2.494772 1.316228 7 H 1.084872 2.140499 3.316843 2.170613 3.451999 8 H 2.205158 1.076353 2.073469 3.053993 3.758083 9 H 3.053993 3.758083 3.833398 2.205158 1.076353 10 H 3.479772 3.079974 3.116939 2.745012 2.090730 11 H 4.251618 4.091213 3.712578 3.479350 2.093205 12 H 1.084047 2.141801 2.680334 2.171685 2.734112 13 H 3.479350 2.093205 1.073798 4.251618 4.091213 14 H 2.745012 2.090730 1.073017 3.479772 3.079974 15 H 2.171685 2.734112 3.679758 1.084047 2.141801 16 H 2.170613 3.451999 4.299272 1.084872 2.140499 6 7 8 9 10 6 C 0.000000 7 H 4.299272 0.000000 8 H 3.833398 2.428221 0.000000 9 H 2.073469 3.960549 4.616880 0.000000 10 H 1.073017 4.321769 3.366213 3.040762 0.000000 11 H 1.073798 5.264522 4.723569 2.419619 1.823301 12 H 3.679758 1.752384 3.046989 2.881939 4.071157 13 H 3.712578 4.204296 2.419619 4.723569 3.442088 14 H 3.116939 3.695082 3.040762 3.366213 3.396683 15 H 2.680334 2.510671 2.881939 3.046989 2.531359 16 H 3.316843 2.440319 3.960549 2.428221 3.695082 11 12 13 14 15 11 H 0.000000 12 H 4.415622 0.000000 13 H 4.113894 3.740737 0.000000 14 H 3.442088 2.531359 1.823301 0.000000 15 H 3.740737 3.055688 4.415622 4.071157 0.000000 16 H 4.204296 2.510671 5.264522 4.321769 1.752384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7631866 3.0970659 2.1290451 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 224.8738995070 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000002 Rot= 1.000000 0.000000 0.000000 0.000017 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686858237 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= 4.25D-02 5.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-05 5.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-08 4.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-10 4.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.55D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001105663 -0.000124669 -0.000916718 2 6 0.000042149 0.001236836 0.000288415 3 6 0.001184857 0.004431909 0.000622738 4 6 0.001105663 0.000124669 -0.000916718 5 6 -0.000042149 -0.001236836 0.000288415 6 6 -0.001184857 -0.004431909 0.000622738 7 1 -0.000273829 0.000015023 -0.000059214 8 1 -0.000014068 -0.000003067 0.000124070 9 1 0.000014068 0.000003067 0.000124070 10 1 -0.000124650 -0.000492811 -0.000043483 11 1 -0.000153994 -0.000476598 0.000200093 12 1 -0.000072810 -0.000135527 -0.000215900 13 1 0.000153994 0.000476598 0.000200093 14 1 0.000124650 0.000492811 -0.000043483 15 1 0.000072810 0.000135527 -0.000215900 16 1 0.000273829 -0.000015023 -0.000059214 ------------------------------------------------------------------- Cartesian Forces: Max 0.004431909 RMS 0.001037674 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 = 0.010819367 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.91289 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062587 0.778918 1.177045 2 6 0 0.654302 1.374470 -0.008577 3 6 0 0.084779 1.612811 -1.170970 4 6 0 0.062587 -0.778918 1.177045 5 6 0 -0.654302 -1.374470 -0.008577 6 6 0 -0.084779 -1.612811 -1.170970 7 1 0 0.359397 1.162599 2.100014 8 1 0 1.708310 1.553162 0.117209 9 1 0 -1.708310 -1.553162 0.117209 10 1 0 0.959925 -1.430995 -1.336101 11 1 0 -0.639400 -1.993296 -2.007983 12 1 0 -1.112838 1.046881 1.156656 13 1 0 0.639400 1.993296 -2.007983 14 1 0 -0.959925 1.430995 -1.336101 15 1 0 1.112838 -1.046881 1.156656 16 1 0 -0.359397 -1.162599 2.100014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508082 0.000000 3 C 2.496051 1.316176 0.000000 4 C 1.562856 2.528420 3.351721 0.000000 5 C 2.528420 3.044523 3.289567 1.508082 0.000000 6 C 3.351721 3.289567 3.230076 2.496051 1.316176 7 H 1.084968 2.139630 3.313223 2.170128 3.451154 8 H 2.204265 1.076423 2.073359 3.044709 3.764145 9 H 3.044709 3.764145 3.859788 2.204265 1.076423 10 H 3.499307 3.118712 3.171420 2.747057 2.090752 11 H 4.261723 4.124698 3.772139 3.480216 2.093034 12 H 1.084088 2.141930 2.678135 2.171539 2.725980 13 H 3.480216 2.093034 1.073761 4.261723 4.124698 14 H 2.747057 2.090752 1.073188 3.499307 3.118712 15 H 2.171539 2.725980 3.680857 1.084088 2.141930 16 H 2.170128 3.451154 4.312718 1.084968 2.139630 6 7 8 9 10 6 C 0.000000 7 H 4.312718 0.000000 8 H 3.859788 2.429737 0.000000 9 H 2.073359 3.947441 4.617634 0.000000 10 H 1.073188 4.346753 3.402556 3.040808 0.000000 11 H 1.073761 5.275690 4.754529 2.419241 1.823581 12 H 3.680857 1.752368 3.048876 2.862736 4.080448 13 H 3.772139 4.200488 2.419241 4.754529 3.504273 14 H 3.171420 3.690466 3.040808 3.402556 3.446275 15 H 2.678135 2.517817 2.862736 3.048876 2.526809 16 H 3.313223 2.433765 3.947441 2.429737 3.690466 11 12 13 14 15 11 H 0.000000 12 H 4.413814 0.000000 13 H 4.186674 3.739114 0.000000 14 H 3.504273 2.526809 1.823581 0.000000 15 H 3.739114 3.055728 4.413814 4.080448 0.000000 16 H 4.200488 2.517817 5.275690 4.346753 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7888517 3.0422067 2.1093634 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 224.4689651520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 -0.000016 Rot= 1.000000 0.000000 0.000000 0.000031 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687552861 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= 4.25D-02 5.19D-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= 1.22D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 5.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-08 4.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.47D-10 4.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-12 2.43D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001007642 -0.000108329 -0.000820009 2 6 0.000000452 0.001044649 0.000224640 3 6 0.001041638 0.003840073 0.000599990 4 6 0.001007642 0.000108329 -0.000820009 5 6 -0.000000452 -0.001044649 0.000224640 6 6 -0.001041638 -0.003840073 0.000599990 7 1 -0.000251012 0.000009798 -0.000063040 8 1 -0.000021338 -0.000019271 0.000101251 9 1 0.000021338 0.000019271 0.000101251 10 1 -0.000117774 -0.000443284 -0.000028084 11 1 -0.000137491 -0.000401784 0.000180291 12 1 -0.000054438 -0.000124481 -0.000195039 13 1 0.000137491 0.000401784 0.000180291 14 1 0.000117774 0.000443284 -0.000028084 15 1 0.000054438 0.000124481 -0.000195039 16 1 0.000251012 -0.000009798 -0.000063040 ------------------------------------------------------------------- Cartesian Forces: Max 0.003840073 RMS 0.000903490 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 = 0.012982634 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 7.22723 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069315 0.777988 1.171272 2 6 0 0.654634 1.381082 -0.006234 3 6 0 0.091369 1.638776 -1.167484 4 6 0 0.069315 -0.777988 1.171272 5 6 0 -0.654634 -1.381082 -0.006234 6 6 0 -0.091369 -1.638776 -1.167484 7 1 0 0.340781 1.164938 2.098331 8 1 0 1.709334 1.551339 0.125899 9 1 0 -1.709334 -1.551339 0.125899 10 1 0 0.953997 -1.466071 -1.339089 11 1 0 -0.651986 -2.026678 -1.997020 12 1 0 -1.121447 1.037649 1.140995 13 1 0 0.651986 2.026678 -1.997020 14 1 0 -0.953997 1.466071 -1.339089 15 1 0 1.121447 -1.037649 1.140995 16 1 0 -0.340781 -1.164938 2.098331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508092 0.000000 3 C 2.497309 1.316121 0.000000 4 C 1.562140 2.527984 3.363185 0.000000 5 C 2.527984 3.056752 3.320326 1.508092 0.000000 6 C 3.363185 3.320326 3.282643 2.497309 1.316121 7 H 1.085056 2.138788 3.309422 2.169814 3.449965 8 H 2.203286 1.076494 2.073232 3.034507 3.768938 9 H 3.034507 3.768938 3.884868 2.203286 1.076494 10 H 3.519216 3.157911 3.227019 2.749188 2.090794 11 H 4.271268 4.157321 3.830961 3.481031 2.092853 12 H 1.084123 2.142088 2.676069 2.171490 2.717408 13 H 3.481031 2.092853 1.073727 4.271268 4.157321 14 H 2.749188 2.090794 1.073343 3.519216 3.157911 15 H 2.171490 2.717408 3.681492 1.084123 2.142088 16 H 2.169814 3.449965 4.325865 1.085056 2.138788 6 7 8 9 10 6 C 0.000000 7 H 4.325865 0.000000 8 H 3.884868 2.431611 0.000000 9 H 2.073232 3.933397 4.616698 0.000000 10 H 1.073343 4.371967 3.438238 3.040854 0.000000 11 H 1.073727 5.286199 4.783808 2.418825 1.823824 12 H 3.681492 1.752371 3.050839 2.842338 4.089853 13 H 3.830961 4.196587 2.418825 4.783808 3.566984 14 H 3.227019 3.685510 3.040854 3.438238 3.498270 15 H 2.676069 2.525336 2.842338 3.050839 2.522380 16 H 3.309422 2.427518 3.933397 2.431611 3.685510 11 12 13 14 15 11 H 0.000000 12 H 4.411080 0.000000 13 H 4.257939 3.737697 0.000000 14 H 3.566984 2.522380 1.823824 0.000000 15 H 3.737697 3.055722 4.411080 4.089853 0.000000 16 H 4.196587 2.525336 5.286199 4.371967 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.8158584 2.9890572 2.0902387 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 224.0816354873 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 -0.000028 Rot= 1.000000 0.000000 0.000000 0.000044 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688157371 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= 4.25D-02 5.22D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 6.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-08 4.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-10 4.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-12 2.31D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000887018 -0.000093039 -0.000726586 2 6 -0.000026222 0.000882778 0.000158362 3 6 0.000897819 0.003318078 0.000577344 4 6 0.000887018 0.000093039 -0.000726586 5 6 0.000026222 -0.000882778 0.000158362 6 6 -0.000897819 -0.003318078 0.000577344 7 1 -0.000223156 0.000003891 -0.000065166 8 1 -0.000027392 -0.000028700 0.000079103 9 1 0.000027392 0.000028700 0.000079103 10 1 -0.000110766 -0.000395128 -0.000013429 11 1 -0.000118745 -0.000339020 0.000162354 12 1 -0.000036478 -0.000110467 -0.000171983 13 1 0.000118745 0.000339020 0.000162354 14 1 0.000110766 0.000395128 -0.000013429 15 1 0.000036478 0.000110467 -0.000171983 16 1 0.000223156 -0.000003891 -0.000065166 ------------------------------------------------------------------- Cartesian Forces: Max 0.003318078 RMS 0.000782796 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 = 0.015494795 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 7.54158 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076012 0.777044 1.165354 2 6 0 0.654864 1.387470 -0.004035 3 6 0 0.097807 1.664755 -1.163700 4 6 0 0.076012 -0.777044 1.165354 5 6 0 -0.654864 -1.387470 -0.004035 6 6 0 -0.097807 -1.664755 -1.163700 7 1 0 0.322191 1.167142 2.096364 8 1 0 1.710328 1.548519 0.133978 9 1 0 -1.710328 -1.548519 0.133978 10 1 0 0.948295 -1.502046 -1.341355 11 1 0 -0.664464 -2.059504 -1.985830 12 1 0 -1.129848 1.028442 1.125189 13 1 0 0.664464 2.059504 -1.985830 14 1 0 -0.948295 1.502046 -1.341355 15 1 0 1.129848 -1.028442 1.125189 16 1 0 -0.322191 -1.167142 2.096364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508068 0.000000 3 C 2.498547 1.316064 0.000000 4 C 1.561506 2.527382 3.374515 0.000000 5 C 2.527382 3.068497 3.350733 1.508068 0.000000 6 C 3.374515 3.350733 3.335252 2.498547 1.316064 7 H 1.085136 2.137964 3.305448 2.169618 3.448529 8 H 2.202253 1.076563 2.073090 3.023734 3.772692 9 H 3.023734 3.772692 3.908765 2.202253 1.076563 10 H 3.539357 3.197472 3.283827 2.751381 2.090854 11 H 4.280449 4.189244 3.889352 3.481806 2.092662 12 H 1.084151 2.142251 2.674143 2.171518 2.708761 13 H 3.481806 2.092662 1.073697 4.280449 4.189244 14 H 2.751381 2.090854 1.073483 3.539357 3.197472 15 H 2.171518 2.708761 3.682042 1.084151 2.142251 16 H 2.169618 3.448529 4.338670 1.085136 2.137964 6 7 8 9 10 6 C 0.000000 7 H 4.338670 0.000000 8 H 3.908765 2.433790 0.000000 9 H 2.073090 3.918788 4.614382 0.000000 10 H 1.073483 4.397099 3.473218 3.040895 0.000000 11 H 1.073697 5.296135 4.811554 2.418372 1.824034 12 H 3.682042 1.752380 3.052798 2.821379 4.099498 13 H 3.889352 4.192586 2.418372 4.811554 3.630503 14 H 3.283827 3.680245 3.040895 3.473218 3.552693 15 H 2.674143 2.532998 2.821379 3.052798 2.518154 16 H 3.305448 2.421592 3.918788 2.433790 3.680245 11 12 13 14 15 11 H 0.000000 12 H 4.407996 0.000000 13 H 4.328080 3.736453 0.000000 14 H 3.630503 2.518154 1.824034 0.000000 15 H 3.736453 3.055649 4.407996 4.099498 0.000000 16 H 4.192586 2.532998 5.296135 4.397099 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.8443046 2.9372853 2.0715284 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 223.7081804791 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 -0.000031 Rot= 1.000000 0.000000 0.000000 0.000056 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688679762 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= 4.26D-02 5.25D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 6.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.67D-08 4.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-10 3.94D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-12 2.20D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000751583 -0.000077802 -0.000637062 2 6 -0.000040416 0.000745714 0.000090913 3 6 0.000755327 0.002854816 0.000554995 4 6 0.000751583 0.000077802 -0.000637062 5 6 0.000040416 -0.000745714 0.000090912 6 6 -0.000755327 -0.002854816 0.000554995 7 1 -0.000191652 -0.000001746 -0.000065032 8 1 -0.000031870 -0.000033222 0.000057698 9 1 0.000031870 0.000033222 0.000057698 10 1 -0.000103175 -0.000348846 0.000000549 11 1 -0.000098823 -0.000285838 0.000145607 12 1 -0.000020499 -0.000094257 -0.000147667 13 1 0.000098823 0.000285838 0.000145607 14 1 0.000103175 0.000348846 0.000000549 15 1 0.000020499 0.000094257 -0.000147667 16 1 0.000191652 0.000001746 -0.000065032 ------------------------------------------------------------------- Cartesian Forces: Max 0.002854816 RMS 0.000673728 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 = 0.018295328 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 7.85592 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082470 0.776103 1.159315 2 6 0 0.655059 1.393659 -0.002067 3 6 0 0.103954 1.690865 -1.159574 4 6 0 0.082470 -0.776103 1.159315 5 6 0 -0.655059 -1.393659 -0.002067 6 6 0 -0.103954 -1.690865 -1.159574 7 1 0 0.304131 1.169083 2.094082 8 1 0 1.711355 1.544815 0.141194 9 1 0 -1.711355 -1.544815 0.141194 10 1 0 0.942961 -1.538948 -1.342668 11 1 0 -0.676519 -2.092040 -1.974431 12 1 0 -1.137784 1.019549 1.109521 13 1 0 0.676519 2.092040 -1.974431 14 1 0 -0.942961 1.538948 -1.342668 15 1 0 1.137784 -1.019549 1.109521 16 1 0 -0.304131 -1.169083 2.094082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508023 0.000000 3 C 2.499758 1.316005 0.000000 4 C 1.560945 2.526764 3.385800 0.000000 5 C 2.526764 3.079862 3.380859 1.508023 0.000000 6 C 3.385800 3.380859 3.388115 2.499758 1.316005 7 H 1.085211 2.137154 3.301303 2.169486 3.446960 8 H 2.201204 1.076631 2.072937 3.012723 3.775588 9 H 3.012723 3.775588 3.931535 2.201204 1.076631 10 H 3.559620 3.237326 3.342027 2.753597 2.090930 11 H 4.289464 4.220594 3.947594 3.482545 2.092467 12 H 1.084174 2.142399 2.672334 2.171605 2.700412 13 H 3.482545 2.092467 1.073669 4.289464 4.220594 14 H 2.753597 2.090930 1.073608 3.559620 3.237326 15 H 2.171605 2.700412 3.682925 1.084174 2.142399 16 H 2.169486 3.446960 4.351104 1.085211 2.137154 6 7 8 9 10 6 C 0.000000 7 H 4.351104 0.000000 8 H 3.931535 2.436232 0.000000 9 H 2.072937 3.903997 4.610939 0.000000 10 H 1.073608 4.421853 3.507402 3.040934 0.000000 11 H 1.073669 5.305600 4.837822 2.417894 1.824213 12 H 3.682925 1.752381 3.054694 2.800465 4.109579 13 H 3.947594 4.188475 2.417894 4.837822 3.695157 14 H 3.342027 3.674682 3.040934 3.507402 3.609729 15 H 2.672334 2.540560 2.800465 3.054694 2.514153 16 H 3.301303 2.415989 3.903997 2.436232 3.674682 11 12 13 14 15 11 H 0.000000 12 H 4.405169 0.000000 13 H 4.397412 3.735331 0.000000 14 H 3.695157 2.514153 1.824213 0.000000 15 H 3.735331 3.055508 4.405169 4.109579 0.000000 16 H 4.188475 2.540560 5.305600 4.421853 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.8742907 2.8865875 2.0531019 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 223.3449608769 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 -0.000026 Rot= 1.000000 0.000000 0.000000 0.000068 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689127182 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= 4.26D-02 5.28D-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= 1.20D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 6.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-08 4.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-10 3.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.21D-12 2.18D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000610228 -0.000062421 -0.000551775 2 6 -0.000045425 0.000627042 0.000023373 3 6 0.000616653 0.002441160 0.000533454 4 6 0.000610228 0.000062421 -0.000551775 5 6 0.000045425 -0.000627042 0.000023373 6 6 -0.000616653 -0.002441160 0.000533454 7 1 -0.000158223 -0.000006275 -0.000062364 8 1 -0.000034940 -0.000034846 0.000037039 9 1 0.000034939 0.000034846 0.000037039 10 1 -0.000095074 -0.000305141 0.000013953 11 1 -0.000078922 -0.000240201 0.000129431 12 1 -0.000007707 -0.000076876 -0.000123111 13 1 0.000078922 0.000240201 0.000129431 14 1 0.000095074 0.000305141 0.000013953 15 1 0.000007707 0.000076876 -0.000123111 16 1 0.000158223 0.000006275 -0.000062364 ------------------------------------------------------------------- Cartesian Forces: Max 0.002441160 RMS 0.000575092 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 = 0.021402523 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 8.17026 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088479 0.775191 1.153187 2 6 0 0.655288 1.399634 -0.000437 3 6 0 0.109643 1.717218 -1.155049 4 6 0 0.088479 -0.775191 1.153187 5 6 0 -0.655288 -1.399634 -0.000437 6 6 0 -0.109643 -1.717218 -1.155049 7 1 0 0.287131 1.170661 2.091459 8 1 0 1.712509 1.540195 0.147216 9 1 0 -1.712509 -1.540195 0.147216 10 1 0 0.938195 -1.576896 -1.342731 11 1 0 -0.687805 -2.124477 -1.962870 12 1 0 -1.145015 1.011272 1.094294 13 1 0 0.687805 2.124477 -1.962870 14 1 0 -0.938195 1.576896 -1.342731 15 1 0 1.145015 -1.011272 1.094294 16 1 0 -0.287131 -1.170661 2.091459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507968 0.000000 3 C 2.500924 1.315948 0.000000 4 C 1.560448 2.526259 3.397132 0.000000 5 C 2.526259 3.090876 3.410720 1.507968 0.000000 6 C 3.397132 3.410720 3.441429 2.500924 1.315948 7 H 1.085281 2.136351 3.296975 2.169368 3.445374 8 H 2.200175 1.076696 2.072779 3.001743 3.777679 9 H 3.001743 3.777679 3.953083 2.200175 1.076696 10 H 3.579942 3.277426 3.401898 2.755786 2.091020 11 H 4.298498 4.251400 4.005885 3.483246 2.092272 12 H 1.084191 2.142511 2.670594 2.171734 2.692719 13 H 3.483246 2.092272 1.073642 4.298498 4.251400 14 H 2.755786 2.091020 1.073722 3.579942 3.277426 15 H 2.171734 2.692719 3.684589 1.084191 2.142511 16 H 2.169368 3.445374 4.363151 1.085281 2.136351 6 7 8 9 10 6 C 0.000000 7 H 4.363151 0.000000 8 H 3.953083 2.438922 0.000000 9 H 2.072779 3.889394 4.606468 0.000000 10 H 1.073722 4.445966 3.540588 3.040974 0.000000 11 H 1.073642 5.314699 4.862488 2.417410 1.824361 12 H 3.684589 1.752366 3.056495 2.780106 4.120373 13 H 4.005885 4.184243 2.417410 4.862488 3.761307 14 H 3.401898 3.668803 3.040974 3.540588 3.669775 15 H 2.670594 2.547771 2.780106 3.056495 2.510338 16 H 3.296975 2.410719 3.889394 2.438922 3.668803 11 12 13 14 15 11 H 0.000000 12 H 4.403205 0.000000 13 H 4.466085 3.734261 0.000000 14 H 3.761307 2.510338 1.824361 0.000000 15 H 3.734261 3.055311 4.403205 4.120373 0.000000 16 H 4.184243 2.547771 5.314699 4.445966 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9058888 2.8367493 2.0348712 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 222.9891452844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 -0.000013 Rot= 1.000000 0.000000 0.000000 0.000082 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689506484 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= 4.27D-02 5.30D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 6.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.65D-08 4.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-10 3.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-12 2.15D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000471704 -0.000047388 -0.000471011 2 6 -0.000044896 0.000521179 -0.000043592 3 6 0.000484783 0.002070247 0.000513623 4 6 0.000471704 0.000047388 -0.000471011 5 6 0.000044896 -0.000521179 -0.000043592 6 6 -0.000484783 -0.002070247 0.000513623 7 1 -0.000124658 -0.000009108 -0.000057159 8 1 -0.000037375 -0.000035338 0.000017063 9 1 0.000037375 0.000035338 0.000017063 10 1 -0.000087277 -0.000264760 0.000026973 11 1 -0.000060227 -0.000200599 0.000113375 12 1 0.000001174 -0.000059451 -0.000099271 13 1 0.000060227 0.000200599 0.000113375 14 1 0.000087277 0.000264760 0.000026973 15 1 -0.000001174 0.000059451 -0.000099271 16 1 0.000124658 0.000009108 -0.000057159 ------------------------------------------------------------------- Cartesian Forces: Max 0.002070247 RMS 0.000486367 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 = 0.025018943 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.48457 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093828 0.774337 1.147024 2 6 0 0.655617 1.405311 0.000725 3 6 0 0.114671 1.743900 -1.150063 4 6 0 0.093828 -0.774337 1.147024 5 6 0 -0.655617 -1.405311 0.000725 6 6 0 -0.114671 -1.743900 -1.150063 7 1 0 0.271750 1.171814 2.088484 8 1 0 1.713905 1.534426 0.151613 9 1 0 -1.713905 -1.534426 0.151613 10 1 0 0.934260 -1.616114 -1.341158 11 1 0 -0.697943 -2.156896 -1.951235 12 1 0 -1.151316 1.003920 1.079841 13 1 0 0.697943 2.156896 -1.951235 14 1 0 -0.934260 1.616114 -1.341158 15 1 0 1.151316 -1.003920 1.079841 16 1 0 -0.271750 -1.171814 2.088484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507912 0.000000 3 C 2.502026 1.315894 0.000000 4 C 1.560001 2.525960 3.408601 0.000000 5 C 2.525960 3.101441 3.440231 1.507912 0.000000 6 C 3.408601 3.440231 3.495333 2.502026 1.315894 7 H 1.085348 2.135559 3.292437 2.169217 3.443882 8 H 2.199199 1.076760 2.072629 2.990966 3.778817 9 H 2.990966 3.778817 3.973094 2.199199 1.076760 10 H 3.600315 3.317725 3.463804 2.757892 2.091123 11 H 4.307701 4.281541 4.064287 3.483903 2.092084 12 H 1.084207 2.142571 2.668851 2.171887 2.686002 13 H 3.483903 2.092084 1.073615 4.307701 4.281541 14 H 2.757892 2.091123 1.073827 3.600315 3.317725 15 H 2.171887 2.686002 3.687495 1.084207 2.142571 16 H 2.169217 3.443882 4.374802 1.085348 2.135559 6 7 8 9 10 6 C 0.000000 7 H 4.374802 0.000000 8 H 3.973094 2.441877 0.000000 9 H 2.072629 3.875310 4.600840 0.000000 10 H 1.073827 4.469217 3.572409 3.041023 0.000000 11 H 1.073615 5.323527 4.885165 2.416944 1.824480 12 H 3.687495 1.752332 3.058191 2.760672 4.132244 13 H 4.064287 4.179875 2.416944 4.885165 3.829314 14 H 3.463804 3.662554 3.041023 3.572409 3.733452 15 H 2.668851 2.554371 2.760672 3.058191 2.506617 16 H 3.292437 2.405822 3.875310 2.441877 3.662554 11 12 13 14 15 11 H 0.000000 12 H 4.402695 0.000000 13 H 4.534016 3.733167 0.000000 14 H 3.829314 2.506617 1.824480 0.000000 15 H 3.733167 3.055083 4.402695 4.132244 0.000000 16 H 4.179875 2.554371 5.323527 4.469217 1.752332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9391058 2.7876997 2.0168183 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 222.6393542377 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000007 Rot= 1.000000 0.000000 0.000000 0.000098 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689824641 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= 4.27D-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= 1.19D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 6.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.64D-08 4.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.24D-10 3.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-12 2.08D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000343496 -0.000033506 -0.000395178 2 6 -0.000042188 0.000424847 -0.000109729 3 6 0.000363020 0.001737531 0.000496896 4 6 0.000343496 0.000033506 -0.000395177 5 6 0.000042188 -0.000424847 -0.000109729 6 6 -0.000363020 -0.001737531 0.000496896 7 1 -0.000092593 -0.000009989 -0.000049664 8 1 -0.000040690 -0.000035895 -0.000002411 9 1 0.000040690 0.000035895 -0.000002411 10 1 -0.000081417 -0.000228297 0.000039908 11 1 -0.000043806 -0.000166134 0.000097119 12 1 0.000005970 -0.000043029 -0.000076942 13 1 0.000043806 0.000166134 0.000097119 14 1 0.000081417 0.000228297 0.000039908 15 1 -0.000005970 0.000043029 -0.000076942 16 1 0.000092593 0.000009989 -0.000049664 ------------------------------------------------------------------- Cartesian Forces: Max 0.001737531 RMS 0.000407660 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 = 0.029743145 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 8.79885 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098304 0.773573 1.140908 2 6 0 0.656094 1.410526 0.001255 3 6 0 0.118803 1.770949 -1.144548 4 6 0 0.098304 -0.773573 1.140908 5 6 0 -0.656094 -1.410526 0.001255 6 6 0 -0.118803 -1.770949 -1.144548 7 1 0 0.258584 1.172516 2.085155 8 1 0 1.715665 1.527062 0.153838 9 1 0 -1.715665 -1.527062 0.153838 10 1 0 0.931479 -1.656896 -1.337476 11 1 0 -0.706526 -2.189227 -1.939667 12 1 0 -1.156476 0.997806 1.066548 13 1 0 0.706526 2.189227 -1.939667 14 1 0 -0.931479 1.656896 -1.337476 15 1 0 1.156476 -0.997806 1.066548 16 1 0 -0.258584 -1.172516 2.085155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507858 0.000000 3 C 2.503038 1.315846 0.000000 4 C 1.559588 2.525911 3.420280 0.000000 5 C 2.525911 3.111298 3.469166 1.507858 0.000000 6 C 3.420280 3.469166 3.549858 2.503038 1.315846 7 H 1.085416 2.134784 3.287649 2.168999 3.442584 8 H 2.198303 1.076825 2.072499 2.980450 3.778617 9 H 2.980450 3.778617 3.990984 2.198303 1.076825 10 H 3.620776 3.358142 3.528142 2.759859 2.091241 11 H 4.317181 4.310700 4.122665 3.484503 2.091912 12 H 1.084222 2.142568 2.667026 2.172047 2.680540 13 H 3.484503 2.091912 1.073587 4.317181 4.310700 14 H 2.759859 2.091241 1.073929 3.620776 3.358142 15 H 2.172047 2.680540 3.692114 1.084222 2.142568 16 H 2.168999 3.442584 4.386044 1.085416 2.134784 6 7 8 9 10 6 C 0.000000 7 H 4.386044 0.000000 8 H 3.990984 2.445152 0.000000 9 H 2.072499 3.862041 4.593657 0.000000 10 H 1.073929 4.491410 3.602298 3.041093 0.000000 11 H 1.073587 5.332161 4.905157 2.416524 1.824574 12 H 3.692114 1.752278 3.059794 2.742387 4.145640 13 H 4.122665 4.175349 2.416524 4.905157 3.899474 14 H 3.528142 3.655855 3.041093 3.602298 3.801557 15 H 2.667026 2.560092 2.742387 3.059794 2.502869 16 H 3.287649 2.401383 3.862041 2.445152 3.655855 11 12 13 14 15 11 H 0.000000 12 H 4.404197 0.000000 13 H 4.600823 3.731968 0.000000 14 H 3.899474 2.502869 1.824574 0.000000 15 H 3.731968 3.054867 4.404197 4.145640 0.000000 16 H 4.175349 2.560092 5.332161 4.491410 1.752278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9738370 2.7395546 1.9990138 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 222.2961251288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000035 Rot= 1.000000 0.000000 0.000000 0.000119 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690089030 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= 4.28D-02 5.32D-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= 1.18D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 6.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.64D-08 4.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.21D-10 3.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-12 2.10D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231013 -0.000021655 -0.000324948 2 6 -0.000039825 0.000337841 -0.000175045 3 6 0.000254572 0.001440627 0.000484991 4 6 0.000231013 0.000021655 -0.000324948 5 6 0.000039825 -0.000337841 -0.000175045 6 6 -0.000254572 -0.001440627 0.000484991 7 1 -0.000063360 -0.000009038 -0.000040371 8 1 -0.000047198 -0.000036963 -0.000021638 9 1 0.000047198 0.000036963 -0.000021638 10 1 -0.000080068 -0.000196056 0.000053182 11 1 -0.000030401 -0.000136474 0.000080559 12 1 0.000007090 -0.000028447 -0.000056730 13 1 0.000030401 0.000136474 0.000080559 14 1 0.000080068 0.000196056 0.000053182 15 1 -0.000007090 0.000028447 -0.000056730 16 1 0.000063360 0.000009038 -0.000040371 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440627 RMS 0.000339657 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 = 0.036968847 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 9.11308 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101701 0.772932 1.134955 2 6 0 0.656749 1.415037 0.000965 3 6 0 0.121782 1.798309 -1.138446 4 6 0 0.101701 -0.772932 1.134955 5 6 0 -0.656749 -1.415037 0.000965 6 6 0 -0.121782 -1.798309 -1.138446 7 1 0 0.248268 1.172779 2.081489 8 1 0 1.717886 1.517498 0.153243 9 1 0 -1.717886 -1.517498 0.153243 10 1 0 0.930192 -1.699529 -1.331151 11 1 0 -0.713126 -2.221225 -1.928371 12 1 0 -1.160299 0.993239 1.054867 13 1 0 0.713126 2.221225 -1.928371 14 1 0 -0.930192 1.699529 -1.331151 15 1 0 1.160299 -0.993239 1.054867 16 1 0 -0.248268 -1.172779 2.081489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507806 0.000000 3 C 2.503936 1.315806 0.000000 4 C 1.559189 2.526108 3.432206 0.000000 5 C 2.526108 3.120031 3.497136 1.507806 0.000000 6 C 3.432206 3.497136 3.604856 2.503936 1.315806 7 H 1.085487 2.134040 3.282571 2.168686 3.441573 8 H 2.197506 1.076893 2.072405 2.970165 3.776485 9 H 2.970165 3.776485 4.005923 2.197506 1.076893 10 H 3.641367 3.398504 3.595210 2.761641 2.091376 11 H 4.326983 4.338351 4.180634 3.485034 2.091758 12 H 1.084241 2.142495 2.665050 2.172192 2.676577 13 H 3.485034 2.091758 1.073557 4.326983 4.338351 14 H 2.761641 2.091376 1.074031 3.641367 3.398504 15 H 2.172192 2.676577 3.698903 1.084241 2.142495 16 H 2.168686 3.441573 4.396850 1.085487 2.134040 6 7 8 9 10 6 C 0.000000 7 H 4.396850 0.000000 8 H 4.005923 2.448824 0.000000 9 H 2.072405 3.849868 4.584291 0.000000 10 H 1.074031 4.512349 3.629484 3.041197 0.000000 11 H 1.073557 5.340647 4.921481 2.416172 1.824646 12 H 3.698903 1.752212 3.061326 2.725368 4.161039 13 H 4.180634 4.170648 2.416172 4.921481 3.971914 14 H 3.595210 3.648610 3.041197 3.629484 3.874872 15 H 2.665050 2.564642 2.725368 3.061326 2.498976 16 H 3.282571 2.397538 3.849868 2.448824 3.648610 11 12 13 14 15 11 H 0.000000 12 H 4.408226 0.000000 13 H 4.665785 3.730600 0.000000 14 H 3.971914 2.498976 1.824646 0.000000 15 H 3.730600 3.054713 4.408226 4.161039 0.000000 16 H 4.170648 2.564642 5.340647 4.512349 1.752212 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): 5.0098199 2.6926446 1.9816255 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 221.9621204768 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000068 Rot= 1.000000 0.000000 0.000000 0.000144 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690307554 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= 4.28D-02 5.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 6.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.63D-08 5.02D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-10 3.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-12 2.12D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137411 -0.000012441 -0.000261233 2 6 -0.000039047 0.000262664 -0.000239142 3 6 0.000162045 0.001178974 0.000479331 4 6 0.000137411 0.000012441 -0.000261233 5 6 0.000039047 -0.000262664 -0.000239143 6 6 -0.000162045 -0.001178974 0.000479331 7 1 -0.000038018 -0.000006806 -0.000030149 8 1 -0.000059916 -0.000038333 -0.000040848 9 1 0.000059916 0.000038333 -0.000040848 10 1 -0.000086547 -0.000168022 0.000067254 11 1 -0.000020209 -0.000111613 0.000063884 12 1 0.000005625 -0.000016280 -0.000039098 13 1 0.000020209 0.000111613 0.000063884 14 1 0.000086547 0.000168022 0.000067254 15 1 -0.000005625 0.000016280 -0.000039098 16 1 0.000038018 0.000006806 -0.000030149 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178974 RMS 0.000283514 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 = 0.049343693 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 9.42722 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103832 0.772443 1.129319 2 6 0 0.657576 1.418563 -0.000336 3 6 0 0.123376 1.825800 -1.131730 4 6 0 0.103832 -0.772443 1.129319 5 6 0 -0.657576 -1.418563 -0.000336 6 6 0 -0.123376 -1.825800 -1.131730 7 1 0 0.241420 1.172636 2.077527 8 1 0 1.720597 1.505119 0.149171 9 1 0 -1.720597 -1.505119 0.149171 10 1 0 0.930677 -1.744141 -1.321680 11 1 0 -0.717354 -2.252472 -1.917606 12 1 0 -1.162617 0.990496 1.045293 13 1 0 0.717354 2.252472 -1.917606 14 1 0 -0.930677 1.744141 -1.321680 15 1 0 1.162617 -0.990496 1.045293 16 1 0 -0.241420 -1.172636 2.077527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507758 0.000000 3 C 2.504701 1.315775 0.000000 4 C 1.558781 2.526511 3.444357 0.000000 5 C 2.526511 3.127124 3.523610 1.507758 0.000000 6 C 3.444357 3.523610 3.659928 2.504701 1.315775 7 H 1.085565 2.133349 3.277177 2.168262 3.440933 8 H 2.196826 1.076967 2.072356 2.960052 3.771733 9 H 2.960052 3.771733 4.016959 2.196826 1.076967 10 H 3.662076 3.438492 3.665010 2.763199 2.091531 11 H 4.337082 4.363812 4.237538 3.485482 2.091627 12 H 1.084267 2.142355 2.662882 2.172304 2.674316 13 H 3.485482 2.091627 1.073527 4.337082 4.363812 14 H 2.763199 2.091531 1.074140 3.662076 3.438492 15 H 2.172304 2.674316 3.708231 1.084267 2.142355 16 H 2.168262 3.440933 4.407156 1.085565 2.133349 6 7 8 9 10 6 C 0.000000 7 H 4.407156 0.000000 8 H 4.016959 2.452970 0.000000 9 H 2.072356 3.839068 4.572017 0.000000 10 H 1.074140 4.531807 3.653090 3.041347 0.000000 11 H 1.073527 5.348991 4.933017 2.415906 1.824701 12 H 3.708231 1.752143 3.062809 2.709698 4.178837 13 H 4.237538 4.165771 2.415906 4.933017 4.046425 14 H 3.665010 3.640747 3.041347 3.653090 3.953828 15 H 2.662882 2.567733 2.709698 3.062809 2.494863 16 H 3.277177 2.394460 3.839068 2.452970 3.640747 11 12 13 14 15 11 H 0.000000 12 H 4.415186 0.000000 13 H 4.727886 3.729028 0.000000 14 H 4.046425 2.494863 1.824701 0.000000 15 H 3.729028 3.054676 4.415186 4.178837 0.000000 16 H 4.165771 2.567733 5.348991 4.531807 1.752143 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): 5.0466104 2.6475059 1.9649044 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 221.6419176393 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000107 Rot= 1.000000 0.000000 0.000000 0.000175 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690488553 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= 4.29D-02 5.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 6.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.62D-08 5.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.15D-10 3.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-12 2.14D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063872 -0.000005996 -0.000204911 2 6 -0.000039705 0.000202867 -0.000300323 3 6 0.000086885 0.000953349 0.000479996 4 6 0.000063872 0.000005996 -0.000204911 5 6 0.000039705 -0.000202867 -0.000300323 6 6 -0.000086885 -0.000953349 0.000479996 7 1 -0.000017471 -0.000004260 -0.000020452 8 1 -0.000081872 -0.000039334 -0.000059915 9 1 0.000081872 0.000039334 -0.000059915 10 1 -0.000104078 -0.000143845 0.000082247 11 1 -0.000012638 -0.000091551 0.000047785 12 1 0.000003488 -0.000006853 -0.000024426 13 1 0.000012638 0.000091551 0.000047785 14 1 0.000104078 0.000143845 0.000082247 15 1 -0.000003488 0.000006853 -0.000024426 16 1 0.000017471 0.000004260 -0.000020452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953349 RMS 0.000240503 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 = 0.070647348 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 9.74128 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104583 0.772122 1.124154 2 6 0 0.658527 1.420868 -0.002784 3 6 0 0.123456 1.853110 -1.124422 4 6 0 0.104583 -0.772122 1.124154 5 6 0 -0.658527 -1.420868 -0.002784 6 6 0 -0.123456 -1.853110 -1.124422 7 1 0 0.238479 1.172142 2.073330 8 1 0 1.723704 1.489533 0.141149 9 1 0 -1.723704 -1.489533 0.141149 10 1 0 0.933016 -1.790546 -1.308747 11 1 0 -0.718970 -2.282457 -1.907636 12 1 0 -1.163347 0.989736 1.038244 13 1 0 0.718970 2.282457 -1.907636 14 1 0 -0.933016 1.790546 -1.308747 15 1 0 1.163347 -0.989736 1.038244 16 1 0 -0.238479 -1.172142 2.073330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507713 0.000000 3 C 2.505321 1.315753 0.000000 4 C 1.558346 2.527064 3.456631 0.000000 5 C 2.527064 3.132108 3.548029 1.507713 0.000000 6 C 3.456631 3.548029 3.714436 2.505321 1.315753 7 H 1.085653 2.132734 3.271478 2.167724 3.440723 8 H 2.196272 1.077048 2.072354 2.950074 3.763799 9 H 2.950074 3.763799 4.023299 2.196272 1.077048 10 H 3.682783 3.477652 3.737057 2.764507 2.091701 11 H 4.347376 4.386409 4.292555 3.485843 2.091519 12 H 1.084304 2.142158 2.660527 2.172366 2.673873 13 H 3.485843 2.091519 1.073499 4.347376 4.386409 14 H 2.764507 2.091701 1.074255 3.682783 3.477652 15 H 2.172366 2.673873 3.720252 1.084304 2.142158 16 H 2.167724 3.440723 4.416873 1.085653 2.132734 6 7 8 9 10 6 C 0.000000 7 H 4.416873 0.000000 8 H 4.023299 2.457632 0.000000 9 H 2.072354 3.829883 4.556255 0.000000 10 H 1.074255 4.549544 3.672370 3.041541 0.000000 11 H 1.073499 5.357150 4.938835 2.415727 1.824748 12 H 3.720252 1.752082 3.064252 2.695470 4.199175 13 H 4.292555 4.160740 2.415727 4.938835 4.122358 14 H 3.737057 3.632254 3.041541 3.672370 4.038105 15 H 2.660527 2.569144 2.695470 3.064252 2.490525 16 H 3.271478 2.392313 3.829883 2.457632 3.632254 11 12 13 14 15 11 H 0.000000 12 H 4.425261 0.000000 13 H 4.786034 3.727258 0.000000 14 H 4.122358 2.490525 1.824748 0.000000 15 H 3.727258 3.054801 4.425261 4.199175 0.000000 16 H 4.160740 2.569144 5.357150 4.549544 1.752082 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): 5.0836511 2.6047719 1.9491268 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 221.3410004233 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000148 Rot= 1.000000 0.000000 0.000000 0.000207 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690640376 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= 4.29D-02 5.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 6.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.60D-08 5.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.13D-10 3.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-12 2.15D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 6.94D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009942 -0.000001808 -0.000156561 2 6 -0.000040777 0.000160551 -0.000354647 3 6 0.000029060 0.000765013 0.000484495 4 6 0.000009942 0.000001808 -0.000156561 5 6 0.000040776 -0.000160551 -0.000354647 6 6 -0.000029060 -0.000765013 0.000484495 7 1 -0.000002448 -0.000002632 -0.000013261 8 1 -0.000114094 -0.000039202 -0.000077926 9 1 0.000114094 0.000039202 -0.000077926 10 1 -0.000133559 -0.000122924 0.000097395 11 1 -0.000006421 -0.000075865 0.000033492 12 1 0.000003116 -0.000000247 -0.000012986 13 1 0.000006421 0.000075865 0.000033492 14 1 0.000133560 0.000122924 0.000097395 15 1 -0.000003117 0.000000247 -0.000012986 16 1 0.000002448 0.000002632 -0.000013261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765013 RMS 0.000211049 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 = 0.103646649 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 10.05530 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103981 0.771966 1.119564 2 6 0 0.659514 1.421859 -0.006402 3 6 0 0.122082 1.879886 -1.116602 4 6 0 0.103981 -0.771966 1.119564 5 6 0 -0.659514 -1.421859 -0.006402 6 6 0 -0.122082 -1.879886 -1.116602 7 1 0 0.239496 1.171359 2.068968 8 1 0 1.726969 1.470773 0.129095 9 1 0 -1.726969 -1.470773 0.129095 10 1 0 0.936995 -1.838238 -1.292378 11 1 0 -0.718010 -2.310749 -1.898633 12 1 0 -1.162540 0.990918 1.033899 13 1 0 0.718010 2.310749 -1.898633 14 1 0 -0.936995 1.838238 -1.292378 15 1 0 1.162540 -0.990918 1.033899 16 1 0 -0.239496 -1.171359 2.068968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507676 0.000000 3 C 2.505799 1.315737 0.000000 4 C 1.557876 2.527704 3.468874 0.000000 5 C 2.527704 3.134736 3.570008 1.507676 0.000000 6 C 3.468874 3.570008 3.767691 2.505799 1.315737 7 H 1.085753 2.132212 3.265525 2.167082 3.440953 8 H 2.195846 1.077132 2.072388 2.940238 3.752464 9 H 2.940238 3.752464 4.024632 2.195846 1.077132 10 H 3.703277 3.515531 3.810436 2.765558 2.091876 11 H 4.357715 4.405732 4.344968 3.486120 2.091431 12 H 1.084354 2.141919 2.658039 2.172366 2.675212 13 H 3.486120 2.091431 1.073474 4.357715 4.405732 14 H 2.765558 2.091876 1.074373 3.703277 3.515531 15 H 2.172366 2.675212 3.734798 1.084354 2.141919 16 H 2.167082 3.440953 4.425911 1.085753 2.132212 6 7 8 9 10 6 C 0.000000 7 H 4.425911 0.000000 8 H 4.024632 2.462790 0.000000 9 H 2.072388 3.822428 4.536782 0.000000 10 H 1.074373 4.565394 3.687031 3.041763 0.000000 11 H 1.073474 5.365049 4.938574 2.415623 1.824789 12 H 3.734798 1.752036 3.065648 2.682755 4.221816 13 H 4.344968 4.155604 2.415623 4.938574 4.198760 14 H 3.810436 3.623190 3.041763 3.687031 4.126537 15 H 2.658039 2.568816 2.682755 3.065648 2.486038 16 H 3.265525 2.391183 3.822428 2.462790 3.623190 11 12 13 14 15 11 H 0.000000 12 H 4.438283 0.000000 13 H 4.839462 3.725341 0.000000 14 H 4.198760 2.486038 1.824789 0.000000 15 H 3.725341 3.055105 4.438283 4.221816 0.000000 16 H 4.155604 2.568816 5.365049 4.565394 1.752036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1204726 2.5649436 1.9344919 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 221.0638754473 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000188 Rot= 1.000000 0.000000 0.000000 0.000238 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690770626 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= 4.30D-02 5.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-05 6.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.59D-08 5.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.10D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-12 2.17D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026426 0.000001042 -0.000116432 2 6 -0.000041348 0.000134590 -0.000397146 3 6 -0.000012774 0.000614145 0.000488447 4 6 -0.000026426 -0.000001042 -0.000116432 5 6 0.000041347 -0.000134589 -0.000397146 6 6 0.000012774 -0.000614145 0.000488447 7 1 0.000006904 -0.000002804 -0.000010144 8 1 -0.000153600 -0.000037309 -0.000093166 9 1 0.000153600 0.000037309 -0.000093166 10 1 -0.000171530 -0.000104488 0.000110888 11 1 -0.000000317 -0.000063725 0.000022338 12 1 0.000006243 0.000003765 -0.000004785 13 1 0.000000317 0.000063725 0.000022338 14 1 0.000171530 0.000104489 0.000110888 15 1 -0.000006244 -0.000003765 -0.000004785 16 1 -0.000006904 0.000002804 -0.000010143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614145 RMS 0.000193522 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 = 0.146815779 at pt 283 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 10.36934 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102202 0.771949 1.115558 2 6 0 0.660423 1.421625 -0.011085 3 6 0 0.119503 1.905874 -1.108371 4 6 0 0.102202 -0.771949 1.115558 5 6 0 -0.660423 -1.421625 -0.011085 6 6 0 -0.119503 -1.905874 -1.108371 7 1 0 0.244061 1.170344 2.064493 8 1 0 1.730062 1.449289 0.113366 9 1 0 -1.730062 -1.449289 0.113366 10 1 0 0.942129 -1.886587 -1.272938 11 1 0 -0.714808 -2.337177 -1.890605 12 1 0 -1.160400 0.993776 1.032097 13 1 0 0.714808 2.337177 -1.890605 14 1 0 -0.942129 1.886587 -1.272938 15 1 0 1.160400 -0.993776 1.032097 16 1 0 -0.244061 -1.170344 2.064493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507648 0.000000 3 C 2.506152 1.315723 0.000000 4 C 1.557370 2.528379 3.480932 0.000000 5 C 2.528379 3.135077 3.589508 1.507648 0.000000 6 C 3.480932 3.589508 3.819233 2.506152 1.315723 7 H 1.085861 2.131789 3.259384 2.166357 3.441572 8 H 2.195534 1.077210 2.072440 2.930566 3.737921 9 H 2.930566 3.737921 4.021274 2.195534 1.077210 10 H 3.723353 3.551887 3.884142 2.766371 2.092041 11 H 4.367948 4.421815 4.394479 3.486325 2.091360 12 H 1.084414 2.141653 2.655499 2.172306 2.678128 13 H 3.486325 2.091360 1.073453 4.367948 4.421815 14 H 2.766371 2.092041 1.074484 3.723353 3.551887 15 H 2.172306 2.678128 3.751405 1.084414 2.141653 16 H 2.166357 3.441572 4.434226 1.085861 2.131789 6 7 8 9 10 6 C 0.000000 7 H 4.434226 0.000000 8 H 4.021274 2.468381 0.000000 9 H 2.072440 3.816613 4.513780 0.000000 10 H 1.074484 4.579364 3.697398 3.041985 0.000000 11 H 1.073453 5.372610 4.932607 2.415571 1.824824 12 H 3.751405 1.752007 3.066973 2.671545 4.246211 13 H 4.394479 4.150410 2.415571 4.932607 4.274737 14 H 3.884142 3.613655 3.041985 3.697398 4.217496 15 H 2.655499 2.566891 2.671545 3.066973 2.481520 16 H 3.259384 2.391042 3.816613 2.468381 3.613655 11 12 13 14 15 11 H 0.000000 12 H 4.453761 0.000000 13 H 4.888087 3.723348 0.000000 14 H 4.274737 2.481520 1.824824 0.000000 15 H 3.723348 3.055564 4.453761 4.246211 0.000000 16 H 4.150410 2.566891 5.372610 4.579364 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1569250 2.5281616 1.9210302 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 220.8122161046 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000223 Rot= 1.000000 0.000000 0.000000 0.000262 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690885430 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= 4.31D-02 5.32D-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= 1.18D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-05 6.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.58D-08 5.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-10 3.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-12 2.18D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048658 0.000003303 -0.000084564 2 6 -0.000041418 0.000121199 -0.000424989 3 6 -0.000040730 0.000498080 0.000488388 4 6 -0.000048658 -0.000003303 -0.000084564 5 6 0.000041418 -0.000121199 -0.000424989 6 6 0.000040730 -0.000498080 0.000488388 7 1 0.000011415 -0.000004693 -0.000011058 8 1 -0.000194160 -0.000033353 -0.000104007 9 1 0.000194160 0.000033353 -0.000104007 10 1 -0.000211177 -0.000087769 0.000120772 11 1 0.000006027 -0.000054284 0.000014905 12 1 0.000012586 0.000005731 0.000000554 13 1 -0.000006027 0.000054284 0.000014905 14 1 0.000211177 0.000087770 0.000120772 15 1 -0.000012586 -0.000005731 0.000000554 16 1 -0.000011415 0.000004693 -0.000011058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498080 RMS 0.000184278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000314 at pt 17 Maximum DWI gradient std dev = 0.193992274 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 10.68347 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099514 0.772031 1.112053 2 6 0 0.661148 1.420389 -0.016650 3 6 0 0.116066 1.931006 -1.099816 4 6 0 0.099514 -0.772031 1.112053 5 6 0 -0.661148 -1.420389 -0.016650 6 6 0 -0.116066 -1.931006 -1.099816 7 1 0 0.251465 1.169146 2.059922 8 1 0 1.732650 1.425747 0.094590 9 1 0 -1.732650 -1.425747 0.094590 10 1 0 0.947824 -1.935078 -1.250973 11 1 0 -0.709870 -2.361873 -1.883408 12 1 0 -1.157214 0.997917 1.032418 13 1 0 0.709870 2.361873 -1.883408 14 1 0 -0.947824 1.935078 -1.250973 15 1 0 1.157214 -0.997917 1.032418 16 1 0 -0.251465 -1.169146 2.059922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507629 0.000000 3 C 2.506405 1.315710 0.000000 4 C 1.556837 2.529054 3.492714 0.000000 5 C 2.529054 3.133447 3.606822 1.507629 0.000000 6 C 3.492714 3.606822 3.868983 2.506405 1.315710 7 H 1.085975 2.131459 3.253108 2.165574 3.442486 8 H 2.195313 1.077274 2.072496 2.921061 3.720637 9 H 2.921061 3.720637 4.013995 2.195313 1.077274 10 H 3.742894 3.586767 3.957434 2.766985 2.092188 11 H 4.377976 4.435086 4.441284 3.486472 2.091303 12 H 1.084479 2.141370 2.652983 2.172193 2.682318 13 H 3.486472 2.091303 1.073436 4.377976 4.435086 14 H 2.766985 2.092188 1.074582 3.742894 3.586767 15 H 2.172193 2.682318 3.769483 1.084479 2.141370 16 H 2.165574 3.442486 4.441843 1.085975 2.131459 6 7 8 9 10 6 C 0.000000 7 H 4.441843 0.000000 8 H 4.013995 2.474325 0.000000 9 H 2.072496 3.812179 4.487687 0.000000 10 H 1.074582 4.591640 3.704274 3.042187 0.000000 11 H 1.073436 5.379787 4.921834 2.415551 1.824849 12 H 3.769483 1.751987 3.068203 2.661728 4.271711 13 H 4.441284 4.145188 2.415551 4.921834 4.349757 14 H 3.957434 3.603745 3.042187 3.704274 4.309477 15 H 2.652983 2.563651 2.661728 3.068203 2.477093 16 H 3.253108 2.391766 3.812179 2.474325 3.603745 11 12 13 14 15 11 H 0.000000 12 H 4.471056 0.000000 13 H 4.932488 3.721346 0.000000 14 H 4.349757 2.477093 1.824849 0.000000 15 H 3.721346 3.056129 4.471056 4.271711 0.000000 16 H 4.145188 2.563651 5.379787 4.591640 1.751987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1932395 2.4941771 1.9086030 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 220.5844911191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000250 Rot= 1.000000 0.000000 0.000000 0.000279 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690989148 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= 4.32D-02 5.30D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-05 6.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.56D-08 5.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-10 3.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-12 2.18D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060726 0.000005231 -0.000060565 2 6 -0.000041671 0.000116147 -0.000439385 3 6 -0.000057321 0.000410939 0.000483805 4 6 -0.000060726 -0.000005231 -0.000060565 5 6 0.000041671 -0.000116147 -0.000439385 6 6 0.000057321 -0.000410939 0.000483806 7 1 0.000012614 -0.000007432 -0.000014464 8 1 -0.000230083 -0.000027409 -0.000109937 9 1 0.000230083 0.000027409 -0.000109937 10 1 -0.000246416 -0.000072169 0.000126154 11 1 0.000012084 -0.000046967 0.000010702 12 1 0.000020254 0.000006332 0.000003690 13 1 -0.000012084 0.000046967 0.000010702 14 1 0.000246416 0.000072169 0.000126154 15 1 -0.000020254 -0.000006332 0.000003690 16 1 -0.000012614 0.000007432 -0.000014464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483806 RMS 0.000179451 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 = 0.238553677 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 10.99769 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096189 0.772174 1.108925 2 6 0 0.661608 1.418417 -0.022904 3 6 0 0.112114 1.955363 -1.090993 4 6 0 0.096189 -0.772174 1.108925 5 6 0 -0.661608 -1.418417 -0.022904 6 6 0 -0.112114 -1.955363 -1.090993 7 1 0 0.260946 1.167802 2.055245 8 1 0 1.734471 1.400808 0.073430 9 1 0 -1.734471 -1.400808 0.073430 10 1 0 0.953538 -1.983398 -1.227017 11 1 0 -0.703711 -2.385152 -1.876821 12 1 0 -1.153271 1.002943 1.034356 13 1 0 0.703711 2.385152 -1.876821 14 1 0 -0.953538 1.983398 -1.227017 15 1 0 1.153271 -1.002943 1.034356 16 1 0 -0.260946 -1.167802 2.055245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507621 0.000000 3 C 2.506584 1.315700 0.000000 4 C 1.556285 2.529709 3.504190 0.000000 5 C 2.529709 3.130260 3.622410 1.507621 0.000000 6 C 3.504190 3.622410 3.917149 2.506584 1.315700 7 H 1.086088 2.131206 3.246724 2.164757 3.443593 8 H 2.195164 1.077324 2.072548 2.911712 3.701149 9 H 2.911712 3.701149 4.003703 2.195164 1.077324 10 H 3.761879 3.620423 4.029930 2.767442 2.092316 11 H 4.387764 4.446149 4.485885 3.486576 2.091257 12 H 1.084544 2.141075 2.650549 2.172039 2.687474 13 H 3.486576 2.091257 1.073421 4.387764 4.446149 14 H 2.767442 2.092316 1.074664 3.761879 3.620423 15 H 2.172039 2.687474 3.788494 1.084544 2.141075 16 H 2.164757 3.443593 4.448836 1.086088 2.131206 6 7 8 9 10 6 C 0.000000 7 H 4.448836 0.000000 8 H 4.003703 2.480556 0.000000 9 H 2.072548 3.808810 4.458992 0.000000 10 H 1.074664 4.602498 3.708621 3.042362 0.000000 11 H 1.073421 5.386574 4.907311 2.415550 1.824864 12 H 3.788494 1.751971 3.069321 2.653147 4.297753 13 H 4.485885 4.139943 2.415550 4.907311 4.423674 14 H 4.029930 3.593524 3.042362 3.708621 4.401411 15 H 2.650549 2.559412 2.653147 3.069321 2.472851 16 H 3.246724 2.393201 3.808810 2.480556 3.593524 11 12 13 14 15 11 H 0.000000 12 H 4.489570 0.000000 13 H 4.973594 3.719386 0.000000 14 H 4.423674 2.472851 1.824864 0.000000 15 H 3.719386 3.056749 4.489570 4.297753 0.000000 16 H 4.139943 2.559412 5.386574 4.602498 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.2298904 2.4625203 1.8969804 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 220.3771718844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000271 Rot= 1.000000 0.000000 0.000000 0.000289 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691084578 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= 4.32D-02 5.29D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-05 6.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.54D-08 5.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-10 3.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.08D-12 2.19D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066139 0.000006778 -0.000043344 2 6 -0.000042705 0.000116273 -0.000444047 3 6 -0.000065219 0.000345186 0.000476177 4 6 -0.000066138 -0.000006778 -0.000043344 5 6 0.000042705 -0.000116273 -0.000444047 6 6 0.000065219 -0.000345186 0.000476177 7 1 0.000011977 -0.000010131 -0.000018610 8 1 -0.000258835 -0.000019820 -0.000111574 9 1 0.000258835 0.000019820 -0.000111574 10 1 -0.000274557 -0.000057277 0.000127390 11 1 0.000017204 -0.000041369 0.000008690 12 1 0.000027385 0.000006144 0.000005318 13 1 -0.000017204 0.000041369 0.000008690 14 1 0.000274557 0.000057277 0.000127390 15 1 -0.000027385 -0.000006144 0.000005318 16 1 -0.000011977 0.000010131 -0.000018610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476177 RMS 0.000176445 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 = 0.277195718 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 11.31197 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092454 0.772348 1.106048 2 6 0 0.661748 1.415947 -0.029685 3 6 0 0.107922 1.979085 -1.081925 4 6 0 0.092454 -0.772348 1.106048 5 6 0 -0.661748 -1.415947 -0.029685 6 6 0 -0.107922 -1.979085 -1.081925 7 1 0 0.271860 1.166337 2.050440 8 1 0 1.735343 1.375008 0.050440 9 1 0 -1.735343 -1.375008 0.050440 10 1 0 0.958856 -2.031396 -1.201493 11 1 0 -0.696757 -2.407368 -1.870625 12 1 0 -1.148809 1.008529 1.037460 13 1 0 0.696757 2.407368 -1.870625 14 1 0 -0.958856 2.031396 -1.201493 15 1 0 1.148809 -1.008529 1.037460 16 1 0 -0.271860 -1.166337 2.050440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507623 0.000000 3 C 2.506708 1.315696 0.000000 4 C 1.555725 2.530340 3.515373 0.000000 5 C 2.530340 3.125903 3.636735 1.507623 0.000000 6 C 3.515373 3.636735 3.964050 2.506708 1.315696 7 H 1.086199 2.131018 3.240238 2.163924 3.444813 8 H 2.195073 1.077358 2.072597 2.902504 3.679931 9 H 2.902504 3.679931 3.991216 2.195073 1.077358 10 H 3.780342 3.653161 4.101505 2.767779 2.092432 11 H 4.397313 4.455596 4.528854 3.486649 2.091220 12 H 1.084607 2.140772 2.648233 2.171856 2.693345 13 H 3.486649 2.091220 1.073407 4.397313 4.455596 14 H 2.767779 2.092432 1.074732 3.780342 3.653161 15 H 2.171856 2.693345 3.808027 1.084607 2.140772 16 H 2.163924 3.444813 4.455291 1.086199 2.131018 6 7 8 9 10 6 C 0.000000 7 H 4.455291 0.000000 8 H 3.991216 2.487031 0.000000 9 H 2.072597 3.806218 4.428119 0.000000 10 H 1.074732 4.612216 3.711315 3.042514 0.000000 11 H 1.073407 5.392990 4.889986 2.415558 1.824869 12 H 3.808027 1.751951 3.070317 2.645652 4.323922 13 H 4.528854 4.134664 2.415558 4.889986 4.496561 14 H 4.101505 3.583024 3.042514 3.711315 4.492650 15 H 2.648233 2.554449 2.645652 3.070317 2.468856 16 H 3.240238 2.395204 3.806218 2.487031 3.583024 11 12 13 14 15 11 H 0.000000 12 H 4.508842 0.000000 13 H 5.012341 3.717502 0.000000 14 H 4.496561 2.468856 1.824869 0.000000 15 H 3.717502 3.057379 4.508842 4.323922 0.000000 16 H 4.134664 2.554449 5.392990 4.612216 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.2674124 2.4326941 1.8859270 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 220.1862797969 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000286 Rot= 1.000000 0.000000 0.000000 0.000295 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691173372 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= 4.33D-02 5.27D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-05 6.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-08 5.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-10 3.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-12 2.18D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067398 0.000007892 -0.000031326 2 6 -0.000044658 0.000119659 -0.000442607 3 6 -0.000066894 0.000293569 0.000467013 4 6 -0.000067398 -0.000007892 -0.000031326 5 6 0.000044658 -0.000119659 -0.000442607 6 6 0.000066894 -0.000293569 0.000467013 7 1 0.000010480 -0.000012317 -0.000022421 8 1 -0.000280605 -0.000010996 -0.000109958 9 1 0.000280605 0.000010996 -0.000109958 10 1 -0.000295758 -0.000042796 0.000125397 11 1 0.000021108 -0.000037094 0.000007921 12 1 0.000033067 0.000005536 0.000005981 13 1 -0.000021108 0.000037094 0.000007921 14 1 0.000295758 0.000042796 0.000125397 15 1 -0.000033067 -0.000005536 0.000005981 16 1 -0.000010480 0.000012317 -0.000022421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467013 RMS 0.000173967 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 = 0.309989248 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 11.62628 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088473 0.772532 1.103319 2 6 0 0.661536 1.413166 -0.036874 3 6 0 0.103685 2.002312 -1.072621 4 6 0 0.088473 -0.772532 1.103319 5 6 0 -0.661536 -1.413166 -0.036874 6 6 0 -0.103685 -2.002312 -1.072621 7 1 0 0.283728 1.164772 2.045483 8 1 0 1.735148 1.348746 0.026031 9 1 0 -1.735148 -1.348746 0.026031 10 1 0 0.963490 -2.079007 -1.174709 11 1 0 -0.689312 -2.428831 -1.864641 12 1 0 -1.144003 1.014436 1.041380 13 1 0 0.689312 2.428831 -1.864641 14 1 0 -0.963490 2.079007 -1.174709 15 1 0 1.144003 -1.014436 1.041380 16 1 0 -0.283728 -1.164772 2.045483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507636 0.000000 3 C 2.506791 1.315699 0.000000 4 C 1.555163 2.530952 3.526288 0.000000 5 C 2.530952 3.120685 3.650182 1.507636 0.000000 6 C 3.526288 3.650182 4.009990 2.506791 1.315699 7 H 1.086305 2.130880 3.233646 2.163087 3.446085 8 H 2.195032 1.077381 2.072645 2.893425 3.657350 9 H 2.893425 3.657350 3.977177 2.195032 1.077381 10 H 3.798330 3.685256 4.172152 2.768021 2.092539 11 H 4.406645 4.463907 4.570686 3.486699 2.091191 12 H 1.084665 2.140465 2.646059 2.171656 2.699751 13 H 3.486699 2.091191 1.073393 4.406645 4.463907 14 H 2.768021 2.092539 1.074787 3.798330 3.685256 15 H 2.171656 2.699751 3.827797 1.084665 2.140465 16 H 2.163087 3.446085 4.461288 1.086305 2.130880 6 7 8 9 10 6 C 0.000000 7 H 4.461288 0.000000 8 H 3.977177 2.493723 0.000000 9 H 2.072645 3.804185 4.395386 0.000000 10 H 1.074787 4.621019 3.713047 3.042648 0.000000 11 H 1.073393 5.399062 4.870599 2.415574 1.824867 12 H 3.827797 1.751925 3.071190 2.639131 4.349938 13 H 4.570686 4.129336 2.415574 4.870599 4.568565 14 H 4.172152 3.572256 3.042648 3.713047 4.582830 15 H 2.646059 2.548969 2.639131 3.071190 2.465146 16 H 3.233646 2.397662 3.804185 2.493723 3.572256 11 12 13 14 15 11 H 0.000000 12 H 4.528553 0.000000 13 H 5.049504 3.715712 0.000000 14 H 4.568565 2.465146 1.824867 0.000000 15 H 3.715712 3.057988 4.528553 4.349938 0.000000 16 H 4.129336 2.548969 5.399062 4.621019 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3062874 2.4042814 1.8752466 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 220.0083355416 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000298 Rot= 1.000000 0.000000 0.000000 0.000297 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691256377 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= 4.33D-02 5.24D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-03 9.99D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 6.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-08 5.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-10 3.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-12 2.30D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066018 0.000008603 -0.000022916 2 6 -0.000047296 0.000125252 -0.000437390 3 6 -0.000064294 0.000250154 0.000456958 4 6 -0.000066018 -0.000008603 -0.000022916 5 6 0.000047296 -0.000125252 -0.000437390 6 6 0.000064295 -0.000250154 0.000456958 7 1 0.000008606 -0.000013886 -0.000025501 8 1 -0.000296720 -0.000001261 -0.000105995 9 1 0.000296720 0.000001261 -0.000105995 10 1 -0.000311359 -0.000028464 0.000121039 11 1 0.000023850 -0.000033727 0.000007772 12 1 0.000037178 0.000004700 0.000006034 13 1 -0.000023850 0.000033727 0.000007772 14 1 0.000311359 0.000028464 0.000121039 15 1 -0.000037178 -0.000004700 0.000006034 16 1 -0.000008606 0.000013886 -0.000025501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456958 RMS 0.000171455 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 = 0.338744496 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 11.94061 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084362 0.772712 1.100662 2 6 0 0.660953 1.410211 -0.044388 3 6 0 0.099539 2.025159 -1.063085 4 6 0 0.084362 -0.772712 1.100662 5 6 0 -0.660953 -1.410211 -0.044388 6 6 0 -0.099539 -2.025159 -1.063085 7 1 0 0.296211 1.163122 2.040355 8 1 0 1.733816 1.322309 0.000495 9 1 0 -1.733816 -1.322309 0.000495 10 1 0 0.967250 -2.126197 -1.146873 11 1 0 -0.681588 -2.449781 -1.858736 12 1 0 -1.138976 1.020501 1.045864 13 1 0 0.681588 2.449781 -1.858736 14 1 0 -0.967250 2.126197 -1.146873 15 1 0 1.138976 -1.020501 1.045864 16 1 0 -0.296211 -1.163122 2.040355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507661 0.000000 3 C 2.506840 1.315709 0.000000 4 C 1.554606 2.531551 3.536964 0.000000 5 C 2.531551 3.114838 3.663040 1.507661 0.000000 6 C 3.536964 3.663040 4.055208 2.506840 1.315709 7 H 1.086407 2.130786 3.226939 2.162257 3.447370 8 H 2.195039 1.077393 2.072694 2.884472 3.633675 9 H 2.884472 3.633675 3.962062 2.195039 1.077393 10 H 3.815885 3.716917 4.241899 2.768182 2.092642 11 H 4.415787 4.471444 4.611758 3.486729 2.091169 12 H 1.084718 2.140156 2.644036 2.171444 2.706569 13 H 3.486729 2.091169 1.073380 4.415787 4.471444 14 H 2.768182 2.092642 1.074834 3.815885 3.716917 15 H 2.171444 2.706569 3.847615 1.084718 2.140156 16 H 2.162257 3.447370 4.466889 1.086407 2.130786 6 7 8 9 10 6 C 0.000000 7 H 4.466889 0.000000 8 H 3.962062 2.500616 0.000000 9 H 2.072694 3.802553 4.361017 0.000000 10 H 1.074834 4.629076 3.714334 3.042769 0.000000 11 H 1.073380 5.404819 4.849699 2.415598 1.824862 12 H 3.847615 1.751889 3.071940 2.633513 4.375613 13 H 4.611758 4.123945 2.415598 4.849699 4.639820 14 H 4.241899 3.561218 3.042769 3.714333 4.671739 15 H 2.644036 2.543123 2.633513 3.071940 2.461737 16 H 3.226939 2.400495 3.802553 2.500616 3.561218 11 12 13 14 15 11 H 0.000000 12 H 4.548490 0.000000 13 H 5.085661 3.714027 0.000000 14 H 4.639820 2.461737 1.824862 0.000000 15 H 3.714027 3.058554 4.548490 4.375613 0.000000 16 H 4.123945 2.543123 5.404819 4.629076 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3469098 2.3769693 1.8647920 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 219.8406258731 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000308 Rot= 1.000000 0.000000 0.000000 0.000298 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691333850 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= 4.34D-02 5.22D-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= 1.20D-03 9.92D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 6.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-08 5.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-10 3.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.04D-12 2.43D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062774 0.000008982 -0.000016797 2 6 -0.000050215 0.000132512 -0.000429453 3 6 -0.000058763 0.000210446 0.000445873 4 6 -0.000062774 -0.000008982 -0.000016797 5 6 0.000050215 -0.000132512 -0.000429453 6 6 0.000058763 -0.000210446 0.000445873 7 1 0.000006534 -0.000014898 -0.000027807 8 1 -0.000308548 0.000009187 -0.000100274 9 1 0.000308548 -0.000009187 -0.000100274 10 1 -0.000322751 -0.000014031 0.000114890 11 1 0.000025611 -0.000030886 0.000007890 12 1 0.000039935 0.000003717 0.000005679 13 1 -0.000025612 0.000030886 0.000007890 14 1 0.000322751 0.000014031 0.000114890 15 1 -0.000039935 -0.000003717 0.000005679 16 1 -0.000006534 0.000014898 -0.000027807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445873 RMS 0.000168648 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000450 at pt 46 Maximum DWI gradient std dev = 0.365998209 at pt 353 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 12.25493 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080200 0.772879 1.098020 2 6 0 0.659988 1.407185 -0.052167 3 6 0 0.095574 2.047711 -1.053317 4 6 0 0.080200 -0.772879 1.098020 5 6 0 -0.659988 -1.407185 -0.052167 6 6 0 -0.095574 -2.047711 -1.053317 7 1 0 0.309069 1.161398 2.035042 8 1 0 1.731302 1.295911 -0.025955 9 1 0 -1.731302 -1.295911 -0.025955 10 1 0 0.970009 -2.172945 -1.118138 11 1 0 -0.673729 -2.470397 -1.852811 12 1 0 -1.133815 1.026610 1.050730 13 1 0 0.673729 2.470397 -1.852811 14 1 0 -0.970009 2.172945 -1.118138 15 1 0 1.133815 -1.026610 1.050730 16 1 0 -0.309069 -1.161398 2.035042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507698 0.000000 3 C 2.506859 1.315727 0.000000 4 C 1.554058 2.532146 3.547424 0.000000 5 C 2.532146 3.108539 3.675525 1.507698 0.000000 6 C 3.547424 3.675525 4.099881 2.506859 1.315727 7 H 1.086503 2.130726 3.220107 2.161439 3.448642 8 H 2.195091 1.077397 2.072747 2.875648 3.609112 9 H 2.875648 3.609112 3.946234 2.195091 1.077397 10 H 3.833037 3.748298 4.310774 2.768266 2.092742 11 H 4.424762 4.478478 4.652345 3.486744 2.091155 12 H 1.084767 2.139847 2.642169 2.171227 2.713715 13 H 3.486744 2.091155 1.073367 4.424762 4.478478 14 H 2.768266 2.092742 1.074873 3.833037 3.748298 15 H 2.171227 2.713715 3.867351 1.084767 2.139847 16 H 2.161439 3.448642 4.472145 1.086503 2.130726 6 7 8 9 10 6 C 0.000000 7 H 4.472145 0.000000 8 H 3.946234 2.507698 0.000000 9 H 2.072747 3.801210 4.325179 0.000000 10 H 1.074873 4.636510 3.715561 3.042882 0.000000 11 H 1.073367 5.410289 4.827697 2.415632 1.824855 12 H 3.867351 1.751842 3.072567 2.628754 4.400819 13 H 4.652345 4.118477 2.415632 4.827697 4.710429 14 H 4.310774 3.549902 3.042882 3.715561 4.759246 15 H 2.642169 2.537017 2.628754 3.072567 2.458638 16 H 3.220107 2.403639 3.801210 2.507698 3.549902 11 12 13 14 15 11 H 0.000000 12 H 4.568510 0.000000 13 H 5.121238 3.712450 0.000000 14 H 4.710429 2.458638 1.824855 0.000000 15 H 3.712450 3.059061 4.568510 4.400819 0.000000 16 H 4.118477 2.537017 5.410289 4.636510 1.751842 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3895990 2.3505293 1.8544556 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 219.6810829449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000316 Rot= 1.000000 0.000000 0.000000 0.000297 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691405588 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= 4.35D-02 5.19D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-03 9.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 6.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.47D-08 5.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-10 3.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.47D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057982 0.000009104 -0.000012003 2 6 -0.000052978 0.000141193 -0.000419029 3 6 -0.000051127 0.000171129 0.000433183 4 6 -0.000057982 -0.000009104 -0.000012004 5 6 0.000052978 -0.000141193 -0.000419029 6 6 0.000051127 -0.000171129 0.000433184 7 1 0.000004296 -0.000015447 -0.000029398 8 1 -0.000317044 0.000020246 -0.000093103 9 1 0.000317044 -0.000020246 -0.000093104 10 1 -0.000330924 0.000000728 0.000107253 11 1 0.000026555 -0.000028256 0.000008078 12 1 0.000041583 0.000002616 0.000005020 13 1 -0.000026555 0.000028256 0.000008078 14 1 0.000330924 -0.000000728 0.000107253 15 1 -0.000041583 -0.000002616 0.000005020 16 1 -0.000004296 0.000015447 -0.000029398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433184 RMS 0.000165394 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 = 0.394468439 at pt 350 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 12.56926 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076049 0.773029 1.095346 2 6 0 0.658638 1.404172 -0.060161 3 6 0 0.091857 2.070035 -1.043316 4 6 0 0.076049 -0.773029 1.095346 5 6 0 -0.658638 -1.404172 -0.060161 6 6 0 -0.091857 -2.070035 -1.043316 7 1 0 0.322119 1.159613 2.029531 8 1 0 1.727586 1.269728 -0.053152 9 1 0 -1.727586 -1.269728 -0.053153 10 1 0 0.971681 -2.219226 -1.088620 11 1 0 -0.665843 -2.490822 -1.846790 12 1 0 -1.128587 1.032677 1.055835 13 1 0 0.665843 2.490822 -1.846790 14 1 0 -0.971681 2.219226 -1.088620 15 1 0 1.128587 -1.032677 1.055835 16 1 0 -0.322119 -1.159613 2.029531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507748 0.000000 3 C 2.506849 1.315753 0.000000 4 C 1.553521 2.532747 3.557687 0.000000 5 C 2.532747 3.101936 3.687811 1.507748 0.000000 6 C 3.557687 3.687811 4.144144 2.506849 1.315753 7 H 1.086594 2.130696 3.213141 2.160638 3.449883 8 H 2.195190 1.077392 2.072806 2.866963 3.583832 9 H 2.866963 3.583832 3.929988 2.195190 1.077392 10 H 3.849810 3.779515 4.378802 2.768276 2.092840 11 H 4.433593 4.485228 4.692664 3.486744 2.091149 12 H 1.084811 2.139539 2.640460 2.171009 2.721127 13 H 3.486744 2.091149 1.073356 4.433593 4.485228 14 H 2.768276 2.092840 1.074906 3.849810 3.779515 15 H 2.171009 2.721127 3.886909 1.084811 2.139539 16 H 2.160638 3.449883 4.477096 1.086594 2.130696 6 7 8 9 10 6 C 0.000000 7 H 4.477096 0.000000 8 H 3.929988 2.514962 0.000000 9 H 2.072806 3.800073 4.288011 0.000000 10 H 1.074906 4.643421 3.717039 3.042989 0.000000 11 H 1.073356 5.415497 4.804932 2.415679 1.824848 12 H 3.886909 1.751783 3.073072 2.624828 4.425459 13 H 4.692664 4.112922 2.415679 4.804932 4.780472 14 H 4.378802 3.538299 3.042989 3.717039 4.845257 15 H 2.640460 2.530734 2.624828 3.073072 2.455851 16 H 3.213141 2.407043 3.800073 2.514962 3.538299 11 12 13 14 15 11 H 0.000000 12 H 4.588509 0.000000 13 H 5.156565 3.710983 0.000000 14 H 4.780472 2.455851 1.824848 0.000000 15 H 3.710983 3.059497 4.588509 4.425459 0.000000 16 H 4.112922 2.530734 5.415497 4.643421 1.751783 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): 5.4346296 2.3247856 1.8441541 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 219.5280346775 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000323 Rot= 1.000000 0.000000 0.000000 0.000294 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691470997 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= 4.35D-02 5.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-03 9.77D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 7.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.46D-08 5.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-10 3.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-12 2.47D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.97D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051708 0.000009022 -0.000007865 2 6 -0.000055178 0.000151198 -0.000405923 3 6 -0.000041863 0.000129736 0.000418149 4 6 -0.000051707 -0.000009023 -0.000007865 5 6 0.000055178 -0.000151198 -0.000405923 6 6 0.000041863 -0.000129736 0.000418149 7 1 0.000001881 -0.000015593 -0.000030306 8 1 -0.000322677 0.000031850 -0.000084618 9 1 0.000322677 -0.000031850 -0.000084618 10 1 -0.000336382 0.000015981 0.000098246 11 1 0.000026767 -0.000025590 0.000008208 12 1 0.000042276 0.000001404 0.000004108 13 1 -0.000026767 0.000025590 0.000008208 14 1 0.000336382 -0.000015981 0.000098246 15 1 -0.000042276 -0.000001404 0.000004108 16 1 -0.000001881 0.000015593 -0.000030306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418149 RMS 0.000161593 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 = 0.427288590 at pt 348 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 12.88358 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071961 0.773157 1.092601 2 6 0 0.656903 1.401247 -0.068329 3 6 0 0.088443 2.092191 -1.033081 4 6 0 0.071961 -0.773157 1.092601 5 6 0 -0.656903 -1.401247 -0.068329 6 6 0 -0.088443 -2.092191 -1.033081 7 1 0 0.335197 1.157780 2.023815 8 1 0 1.722660 1.243922 -0.080945 9 1 0 -1.722660 -1.243922 -0.080945 10 1 0 0.972205 -2.265015 -1.058427 11 1 0 -0.658023 -2.511188 -1.840601 12 1 0 -1.123356 1.038627 1.061053 13 1 0 0.658023 2.511188 -1.840601 14 1 0 -0.972205 2.265015 -1.058427 15 1 0 1.123356 -1.038627 1.061053 16 1 0 -0.335197 -1.157780 2.023815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507812 0.000000 3 C 2.506811 1.315787 0.000000 4 C 1.552998 2.533368 3.567774 0.000000 5 C 2.533368 3.095168 3.700054 1.507812 0.000000 6 C 3.567774 3.700054 4.188118 2.506811 1.315787 7 H 1.086679 2.130689 3.206029 2.159855 3.451080 8 H 2.195334 1.077380 2.072869 2.858431 3.558005 9 H 2.858431 3.558005 3.913605 2.195334 1.077380 10 H 3.866225 3.810668 4.446000 2.768212 2.092936 11 H 4.442304 4.491896 4.732905 3.486732 2.091152 12 H 1.084851 2.139234 2.638911 2.170793 2.728749 13 H 3.486732 2.091152 1.073344 4.442304 4.491896 14 H 2.768212 2.092936 1.074935 3.866225 3.810668 15 H 2.170793 2.728749 3.906208 1.084851 2.139234 16 H 2.159855 3.451080 4.481784 1.086679 2.130689 6 7 8 9 10 6 C 0.000000 7 H 4.481784 0.000000 8 H 3.913605 2.522396 0.000000 9 H 2.072869 3.799074 4.249658 0.000000 10 H 1.074935 4.649894 3.719045 3.043090 0.000000 11 H 1.073344 5.420472 4.781724 2.415742 1.824839 12 H 3.906208 1.751710 3.073453 2.621708 4.449452 13 H 4.732905 4.107267 2.415742 4.781724 4.850013 14 H 4.446000 3.526398 3.043090 3.719045 4.929696 15 H 2.638911 2.524343 2.621708 3.073453 2.453379 16 H 3.206029 2.410653 3.799074 2.522396 3.526398 11 12 13 14 15 11 H 0.000000 12 H 4.608396 0.000000 13 H 5.191939 3.709628 0.000000 14 H 4.850013 2.453379 1.824839 0.000000 15 H 3.709628 3.059854 4.608396 4.449452 0.000000 16 H 4.107267 2.524343 5.420472 4.649894 1.751710 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): 5.4822634 2.2995853 1.8338151 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 219.3799513692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000330 Rot= 1.000000 0.000000 0.000000 0.000291 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691529166 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= 4.36D-02 5.12D-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= 1.22D-03 9.69D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-05 7.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.44D-08 5.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-10 3.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-12 2.45D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.95D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043927 0.000008773 -0.000003914 2 6 -0.000056460 0.000162455 -0.000389779 3 6 -0.000031254 0.000084388 0.000400012 4 6 -0.000043927 -0.000008773 -0.000003914 5 6 0.000056460 -0.000162455 -0.000389779 6 6 0.000031254 -0.000084388 0.000400012 7 1 -0.000000710 -0.000015355 -0.000030500 8 1 -0.000325467 0.000043904 -0.000074876 9 1 0.000325467 -0.000043904 -0.000074876 10 1 -0.000339183 0.000031808 0.000087899 11 1 0.000026252 -0.000022692 0.000008176 12 1 0.000042053 0.000000090 0.000002981 13 1 -0.000026252 0.000022692 0.000008176 14 1 0.000339183 -0.000031808 0.000087899 15 1 -0.000042053 -0.000000090 0.000002981 16 1 0.000000710 0.000015355 -0.000030500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400012 RMS 0.000157202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000531 at pt 15 Maximum DWI gradient std dev = 0.468520488 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 13.19791 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067992 0.773262 1.089738 2 6 0 0.654790 1.398496 -0.076626 3 6 0 0.085387 2.114241 -1.022612 4 6 0 0.067992 -0.773262 1.089738 5 6 0 -0.654790 -1.398496 -0.076626 6 6 0 -0.085387 -2.114241 -1.022612 7 1 0 0.348134 1.155915 2.017887 8 1 0 1.716538 1.218672 -0.109171 9 1 0 -1.716538 -1.218672 -0.109171 10 1 0 0.971532 -2.310284 -1.027670 11 1 0 -0.650371 -2.531630 -1.834170 12 1 0 -1.118194 1.044382 1.066247 13 1 0 0.650371 2.531630 -1.834170 14 1 0 -0.971532 2.310284 -1.027670 15 1 0 1.118194 -1.044382 1.066247 16 1 0 -0.348134 -1.155915 2.017887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507892 0.000000 3 C 2.506746 1.315827 0.000000 4 C 1.552492 2.534023 3.577709 0.000000 5 C 2.534023 3.088391 3.712422 1.507892 0.000000 6 C 3.577709 3.712422 4.231930 2.506746 1.315827 7 H 1.086759 2.130697 3.198759 2.159089 3.452225 8 H 2.195523 1.077360 2.072938 2.850068 3.531830 9 H 2.850068 3.531830 3.897387 2.195523 1.077360 10 H 3.882304 3.841856 4.512395 2.768075 2.093027 11 H 4.450923 4.498699 4.773268 3.486709 2.091165 12 H 1.084887 2.138931 2.637525 2.170580 2.736522 13 H 3.486709 2.091165 1.073334 4.450923 4.498699 14 H 2.768075 2.093027 1.074958 3.882304 3.841856 15 H 2.170580 2.736522 3.925165 1.084887 2.138931 16 H 2.159089 3.452225 4.486257 1.086759 2.130697 6 7 8 9 10 6 C 0.000000 7 H 4.486257 0.000000 8 H 3.897387 2.529988 0.000000 9 H 2.072938 3.798145 4.210304 0.000000 10 H 1.074958 4.656026 3.721856 3.043185 0.000000 11 H 1.073334 5.425250 4.758429 2.415821 1.824830 12 H 3.925165 1.751621 3.073709 2.619358 4.472720 13 H 4.773268 4.101497 2.415821 4.758429 4.919118 14 H 4.512395 3.514186 3.043185 3.721856 5.012499 15 H 2.637525 2.517919 2.619358 3.073709 2.451226 16 H 3.198759 2.414404 3.798145 2.529988 3.514186 11 12 13 14 15 11 H 0.000000 12 H 4.628081 0.000000 13 H 5.227670 3.708388 0.000000 14 H 4.919118 2.451226 1.824830 0.000000 15 H 3.708388 3.060124 4.628081 4.472720 0.000000 16 H 4.101497 2.517919 5.425250 4.656026 1.751621 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): 5.5327823 2.2747731 1.8233653 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 219.2352172911 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Chair.chk" B after Tr= 0.000000 0.000000 0.000335 Rot= 1.000000 0.000000 0.000000 0.000286 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691578915 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= 4.36D-02 5.08D-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= 1.22D-03 9.60D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-05 7.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-08 5.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-10 3.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-12 2.42D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.93D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034660 0.000008378 0.000000208 2 6 -0.000056556 0.000174791 -0.000370250 3 6 -0.000019523 0.000033604 0.000378066 4 6 -0.000034660 -0.000008378 0.000000208 5 6 0.000056556 -0.000174791 -0.000370250 6 6 0.000019523 -0.000033604 0.000378066 7 1 -0.000003424 -0.000014713 -0.000029870 8 1 -0.000325028 0.000056215 -0.000063946 9 1 0.000325028 -0.000056215 -0.000063946 10 1 -0.000338966 0.000048152 0.000076237 11 1 0.000024952 -0.000019390 0.000007865 12 1 0.000040843 -0.000001297 0.000001689 13 1 -0.000024952 0.000019389 0.000007865 14 1 0.000338966 -0.000048152 0.000076237 15 1 -0.000040843 0.000001297 0.000001689 16 1 0.000003424 0.000014713 -0.000029870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378066 RMS 0.000152251 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 = 0.524422623 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 13.51223 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001433 Calculation of FORWARD path complete. 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 0.31438 3 -0.00465 0.62864 4 -0.00964 0.94289 5 -0.01551 1.25713 6 -0.02166 1.57135 7 -0.02767 1.88554 8 -0.03324 2.19968 9 -0.03822 2.51372 10 -0.04255 2.82765 11 -0.04629 3.14157 12 -0.04954 3.45561 13 -0.05240 3.76979 14 -0.05491 4.08405 15 -0.05712 4.39834 16 -0.05907 4.71265 17 -0.06079 5.02696 18 -0.06230 5.34128 19 -0.06364 5.65560 20 -0.06481 5.96991 21 -0.06584 6.28423 22 -0.06674 6.59855 23 -0.06754 6.91289 24 -0.06823 7.22723 25 -0.06884 7.54158 26 -0.06936 7.85592 27 -0.06980 8.17026 28 -0.07018 8.48457 29 -0.07050 8.79885 30 -0.07077 9.11308 31 -0.07099 9.42722 32 -0.07117 9.74128 33 -0.07132 10.05530 34 -0.07145 10.36934 35 -0.07156 10.68347 36 -0.07167 10.99769 37 -0.07176 11.31197 38 -0.07185 11.62628 39 -0.07193 11.94061 40 -0.07201 12.25493 41 -0.07208 12.56926 42 -0.07215 12.88358 43 -0.07221 13.19791 44 -0.07226 13.51223 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067992 0.773262 1.089738 2 6 0 0.654790 1.398496 -0.076626 3 6 0 0.085387 2.114241 -1.022612 4 6 0 0.067992 -0.773262 1.089738 5 6 0 -0.654790 -1.398496 -0.076626 6 6 0 -0.085387 -2.114241 -1.022612 7 1 0 0.348134 1.155915 2.017887 8 1 0 1.716538 1.218672 -0.109171 9 1 0 -1.716538 -1.218672 -0.109171 10 1 0 0.971532 -2.310284 -1.027670 11 1 0 -0.650371 -2.531630 -1.834170 12 1 0 -1.118194 1.044382 1.066247 13 1 0 0.650371 2.531630 -1.834170 14 1 0 -0.971532 2.310284 -1.027670 15 1 0 1.118194 -1.044382 1.066247 16 1 0 -0.348134 -1.155915 2.017887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507892 0.000000 3 C 2.506746 1.315827 0.000000 4 C 1.552492 2.534023 3.577709 0.000000 5 C 2.534023 3.088391 3.712422 1.507892 0.000000 6 C 3.577709 3.712422 4.231930 2.506746 1.315827 7 H 1.086759 2.130697 3.198759 2.159089 3.452225 8 H 2.195523 1.077360 2.072938 2.850068 3.531830 9 H 2.850068 3.531830 3.897387 2.195523 1.077360 10 H 3.882304 3.841856 4.512395 2.768075 2.093027 11 H 4.450923 4.498699 4.773268 3.486709 2.091165 12 H 1.084887 2.138931 2.637525 2.170580 2.736522 13 H 3.486709 2.091165 1.073334 4.450923 4.498699 14 H 2.768075 2.093027 1.074958 3.882304 3.841856 15 H 2.170580 2.736522 3.925165 1.084887 2.138931 16 H 2.159089 3.452225 4.486257 1.086759 2.130697 6 7 8 9 10 6 C 0.000000 7 H 4.486257 0.000000 8 H 3.897387 2.529988 0.000000 9 H 2.072938 3.798145 4.210304 0.000000 10 H 1.074958 4.656026 3.721856 3.043185 0.000000 11 H 1.073334 5.425250 4.758429 2.415821 1.824830 12 H 3.925165 1.751621 3.073709 2.619358 4.472720 13 H 4.773268 4.101497 2.415821 4.758429 4.919118 14 H 4.512395 3.514186 3.043185 3.721856 5.012499 15 H 2.637525 2.517919 2.619358 3.073709 2.451226 16 H 3.198759 2.414404 3.798145 2.529988 3.514186 11 12 13 14 15 11 H 0.000000 12 H 4.628081 0.000000 13 H 5.227670 3.708388 0.000000 14 H 4.919118 2.451226 1.824830 0.000000 15 H 3.708388 3.060124 4.628081 4.472720 0.000000 16 H 4.101497 2.517919 5.425250 4.656026 1.751621 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): 5.5327823 2.2747731 1.8233653 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51983 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89772 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 -- 1.46272 1.48948 1.62490 1.62996 1.66645 Alpha virt. eigenvalues -- 1.71653 1.77845 1.97616 2.18224 2.27658 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459646 0.268843 -0.078619 0.246646 -0.091708 0.000742 2 C 0.268843 5.267895 0.548312 -0.091708 0.001075 0.000818 3 C -0.078619 0.548312 5.185863 0.000742 0.000818 -0.000011 4 C 0.246646 -0.091708 0.000742 5.459646 0.268843 -0.078619 5 C -0.091708 0.001075 0.000818 0.268843 5.267895 0.548312 6 C 0.000742 0.000818 -0.000011 -0.078619 0.548312 5.185863 7 H 0.387636 -0.048455 0.000915 -0.044728 0.003914 -0.000048 8 H -0.041344 0.398271 -0.040426 -0.000211 0.000144 0.000025 9 H -0.000211 0.000144 0.000025 -0.041344 0.398271 -0.040426 10 H -0.000006 0.000060 0.000002 -0.002003 -0.054759 0.399826 11 H -0.000071 0.000007 0.000009 0.002621 -0.051179 0.396277 12 H 0.391173 -0.049950 0.001887 -0.041275 -0.001501 0.000118 13 H 0.002621 -0.051179 0.396277 -0.000071 0.000007 0.000009 14 H -0.002003 -0.054759 0.399826 -0.000006 0.000060 0.000002 15 H -0.041275 -0.001501 0.000118 0.391173 -0.049950 0.001887 16 H -0.044728 0.003914 -0.000048 0.387636 -0.048455 0.000915 7 8 9 10 11 12 1 C 0.387636 -0.041344 -0.000211 -0.000006 -0.000071 0.391173 2 C -0.048455 0.398271 0.000144 0.000060 0.000007 -0.049950 3 C 0.000915 -0.040426 0.000025 0.000002 0.000009 0.001887 4 C -0.044728 -0.000211 -0.041344 -0.002003 0.002621 -0.041275 5 C 0.003914 0.000144 0.398271 -0.054759 -0.051179 -0.001501 6 C -0.000048 0.000025 -0.040426 0.399826 0.396277 0.000118 7 H 0.504488 -0.000441 -0.000032 0.000000 0.000001 -0.023300 8 H -0.000441 0.462423 0.000013 0.000032 0.000000 0.002264 9 H -0.000032 0.000013 0.462423 0.002328 -0.002170 0.001932 10 H 0.000000 0.000032 0.002328 0.471516 -0.021811 0.000006 11 H 0.000001 0.000000 -0.002170 -0.021811 0.467699 0.000000 12 H -0.023300 0.002264 0.001932 0.000006 0.000000 0.500306 13 H -0.000063 -0.002170 0.000000 0.000000 0.000000 0.000054 14 H 0.000067 0.002328 0.000032 0.000000 0.000000 0.002350 15 H -0.000989 0.001932 0.002264 0.002350 0.000054 0.002894 16 H -0.001539 -0.000032 -0.000441 0.000067 -0.000063 -0.000989 13 14 15 16 1 C 0.002621 -0.002003 -0.041275 -0.044728 2 C -0.051179 -0.054759 -0.001501 0.003914 3 C 0.396277 0.399826 0.000118 -0.000048 4 C -0.000071 -0.000006 0.391173 0.387636 5 C 0.000007 0.000060 -0.049950 -0.048455 6 C 0.000009 0.000002 0.001887 0.000915 7 H -0.000063 0.000067 -0.000989 -0.001539 8 H -0.002170 0.002328 0.001932 -0.000032 9 H 0.000000 0.000032 0.002264 -0.000441 10 H 0.000000 0.000000 0.002350 0.000067 11 H 0.000000 0.000000 0.000054 -0.000063 12 H 0.000054 0.002350 0.002894 -0.000989 13 H 0.467699 -0.021811 0.000000 0.000001 14 H -0.021811 0.471516 0.000006 0.000000 15 H 0.000000 0.000006 0.500306 -0.023300 16 H 0.000001 0.000000 -0.023300 0.504488 Mulliken charges: 1 1 C -0.457340 2 C -0.191789 3 C -0.415689 4 C -0.457340 5 C -0.191789 6 C -0.415689 7 H 0.222576 8 H 0.217192 9 H 0.217192 10 H 0.202392 11 H 0.208625 12 H 0.214033 13 H 0.208625 14 H 0.202392 15 H 0.214033 16 H 0.222576 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 2 C 0.025403 3 C -0.004672 4 C -0.020731 5 C 0.025403 6 C -0.004672 APT charges: 1 1 C -0.914512 2 C -0.480142 3 C -0.903155 4 C -0.914512 5 C -0.480142 6 C -0.903155 7 H 0.501430 8 H 0.423342 9 H 0.423342 10 H 0.394922 11 H 0.595984 12 H 0.382133 13 H 0.595984 14 H 0.394922 15 H 0.382133 16 H 0.501430 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030950 2 C -0.056801 3 C 0.087750 4 C -0.030950 5 C -0.056801 6 C 0.087750 Electronic spatial extent (au): = 723.7061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3631 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3952 YY= -41.8734 ZZ= -38.1943 XY= -0.8711 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4258 YY= -3.0524 ZZ= 0.6267 XY= -0.8711 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.6046 XYY= 0.0000 XXY= 0.0000 XXZ= -1.1285 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7206 XYZ= -0.7878 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -104.0873 YYYY= -675.0420 ZZZZ= -258.7894 XXXY= -36.8519 XXXZ= 0.0000 YYYX= -47.7608 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -118.2016 XXZZ= -61.7963 YYZZ= -132.9961 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.8595 N-N= 2.192352172911D+02 E-N=-9.767317144653D+02 KE= 2.312753286747D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 48.818 -7.682 39.808 0.000 0.000 52.553 This type of calculation cannot be archived. THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 4 minutes 21.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 09:46:33 2015.