Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4168. 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 21-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\ irc 200.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=200,calcall) b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,26=4,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-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=4,14=-1,18=10,22=1,26=4,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-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=4,14=-1,18=10,22=1,26=4,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.32311 0.7026 -0.29008 H 1.87085 1.21214 -1.08157 C 0.44826 1.43686 0.48999 H 0.39598 2.51724 0.37944 H 0.12743 1.06791 1.45748 C 1.32215 -0.70452 -0.28999 H 1.86938 -1.21494 -1.08125 C 0.44564 -1.4372 0.48967 H 0.12536 -1.06764 1.45708 H 0.39212 -2.51757 0.37949 C -1.57698 -0.69204 -0.22703 H -2.07625 -1.23387 0.57117 H -1.47477 -1.23548 -1.1596 C -1.57595 0.69405 -0.22773 H -1.47275 1.23629 -1.16089 H -2.07477 1.23741 0.56973 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 = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323111 0.702596 -0.290082 2 1 0 1.870853 1.212144 -1.081573 3 6 0 0.448263 1.436861 0.489995 4 1 0 0.395984 2.517245 0.379435 5 1 0 0.127434 1.067912 1.457477 6 6 0 1.322146 -0.704518 -0.289994 7 1 0 1.869378 -1.214941 -1.081255 8 6 0 0.445640 -1.437197 0.489673 9 1 0 0.125359 -1.067640 1.457082 10 1 0 0.392119 -2.517571 0.379486 11 6 0 -1.576976 -0.692042 -0.227035 12 1 0 -2.076248 -1.233875 0.571168 13 1 0 -1.474771 -1.235477 -1.159596 14 6 0 -1.575949 0.694051 -0.227734 15 1 0 -1.472751 1.236294 -1.160894 16 1 0 -2.074769 1.237406 0.569729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089091 0.000000 3 C 1.383121 2.131686 0.000000 4 H 2.144941 2.452157 1.087284 0.000000 5 H 2.148735 3.083357 1.084009 1.826159 0.000000 6 C 1.407114 2.145057 2.440811 3.418431 2.760888 7 H 2.145066 2.427086 3.394178 4.270096 3.832877 8 C 2.440632 3.393973 2.874059 3.956290 2.704343 9 H 2.760602 3.832614 2.704079 3.753126 2.135553 10 H 3.418266 4.269909 3.956374 5.034817 3.753374 11 C 3.218617 4.030346 3.024558 3.815744 2.973219 12 H 4.005909 4.928911 3.675945 4.496620 3.307564 13 H 3.512880 4.146099 3.682472 4.466684 3.836891 14 C 2.899743 3.588580 2.272517 2.753399 2.425123 15 H 2.976574 3.344632 2.540857 2.739639 3.073241 16 H 3.545545 4.277309 2.532160 2.789054 2.380446 6 7 8 9 10 6 C 0.000000 7 H 1.089077 0.000000 8 C 1.383099 2.131723 0.000000 9 H 2.148587 3.083253 1.083989 0.000000 10 H 2.144834 2.452122 1.087297 1.826109 0.000000 11 C 2.899833 3.588938 2.271542 2.423895 2.752774 12 H 3.545546 4.277712 2.531383 2.378981 2.788809 13 H 2.976722 3.345130 2.539440 3.071740 2.738214 14 C 3.218513 4.030263 3.023857 2.972643 3.815301 15 H 3.512360 4.145446 3.681325 3.836126 4.465649 16 H 4.006149 4.929103 3.675918 3.307748 4.496842 11 12 13 14 15 11 C 0.000000 12 H 1.086270 0.000000 13 H 1.084176 1.832299 0.000000 14 C 1.386093 2.146029 2.145153 0.000000 15 H 2.145096 3.076684 2.471773 1.084189 0.000000 16 H 2.146019 2.471282 3.076640 1.086280 1.832343 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3406352 3.4584276 2.2558486 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9888408766 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543885540 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.28D-01 1.63D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.85D-02 4.29D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-04 2.15D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.62D-07 6.85D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.78D-10 2.27D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 9.95D-14 4.36D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 246 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 -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17569 Alpha occ. eigenvalues -- -10.17519 -0.80028 -0.73932 -0.71078 -0.61715 Alpha occ. eigenvalues -- -0.57581 -0.51484 -0.48501 -0.45844 -0.42155 Alpha occ. eigenvalues -- -0.40121 -0.39988 -0.36126 -0.35005 -0.33747 Alpha occ. eigenvalues -- -0.33510 -0.22110 -0.21892 Alpha virt. eigenvalues -- -0.00859 0.01959 0.09611 0.10981 0.12512 Alpha virt. eigenvalues -- 0.14390 0.14675 0.15215 0.17260 0.20353 Alpha virt. eigenvalues -- 0.20552 0.23973 0.25004 0.29345 0.32422 Alpha virt. eigenvalues -- 0.36493 0.43184 0.46607 0.50500 0.52389 Alpha virt. eigenvalues -- 0.55562 0.57713 0.58423 0.61580 0.62706 Alpha virt. eigenvalues -- 0.64306 0.65791 0.67247 0.67542 0.73027 Alpha virt. eigenvalues -- 0.74529 0.82101 0.85455 0.86439 0.86460 Alpha virt. eigenvalues -- 0.86721 0.88481 0.89385 0.93856 0.95410 Alpha virt. eigenvalues -- 0.96126 0.98968 1.00758 1.05971 1.07049 Alpha virt. eigenvalues -- 1.11183 1.16090 1.23221 1.28853 1.38678 Alpha virt. eigenvalues -- 1.39792 1.49550 1.52974 1.60932 1.61229 Alpha virt. eigenvalues -- 1.73967 1.76501 1.82968 1.92187 1.93228 Alpha virt. eigenvalues -- 1.96107 1.97578 1.99288 2.03563 2.05350 Alpha virt. eigenvalues -- 2.09035 2.13057 2.19526 2.19781 2.25201 Alpha virt. eigenvalues -- 2.27788 2.27829 2.43192 2.52853 2.57661 Alpha virt. eigenvalues -- 2.60457 2.60926 2.67109 2.70068 2.87024 Alpha virt. eigenvalues -- 3.05000 4.12017 4.22900 4.27927 4.28741 Alpha virt. eigenvalues -- 4.43256 4.53697 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789034 0.369499 0.564468 -0.026892 -0.029620 0.546524 2 H 0.369499 0.617442 -0.059610 -0.007305 0.005451 -0.045299 3 C 0.564468 -0.059610 5.097522 0.362295 0.370649 -0.043043 4 H -0.026892 -0.007305 0.362295 0.573276 -0.043158 0.005465 5 H -0.029620 0.005451 0.370649 -0.043158 0.564558 -0.013399 6 C 0.546524 -0.045299 -0.043043 0.005465 -0.013399 4.789128 7 H -0.045291 -0.008002 0.006653 -0.000159 -0.000012 0.369507 8 C -0.043044 0.006653 -0.030629 0.000390 0.005832 0.564473 9 H -0.013407 -0.000012 0.005846 -0.000092 0.005143 -0.029614 10 H 0.005470 -0.000159 0.000390 -0.000007 -0.000091 -0.026911 11 C -0.022229 -0.000100 -0.014192 0.000936 -0.006333 -0.013643 12 H 0.000525 0.000006 0.000868 -0.000025 0.000434 0.000311 13 H 0.000448 -0.000006 0.000603 -0.000023 -0.000001 -0.002520 14 C -0.013593 0.000601 0.090678 -0.004594 -0.013412 -0.022247 15 H -0.002508 0.000400 -0.006999 -0.000778 0.000917 0.000450 16 H 0.000306 -0.000044 -0.008620 0.000386 -0.002761 0.000524 7 8 9 10 11 12 1 C -0.045291 -0.043044 -0.013407 0.005470 -0.022229 0.000525 2 H -0.008002 0.006653 -0.000012 -0.000159 -0.000100 0.000006 3 C 0.006653 -0.030629 0.005846 0.000390 -0.014192 0.000868 4 H -0.000159 0.000390 -0.000092 -0.000007 0.000936 -0.000025 5 H -0.000012 0.005832 0.005143 -0.000091 -0.006333 0.000434 6 C 0.369507 0.564473 -0.029614 -0.026911 -0.013643 0.000311 7 H 0.617442 -0.059615 0.005452 -0.007308 0.000599 -0.000044 8 C -0.059615 5.097590 0.370663 0.362281 0.090719 -0.008648 9 H 0.005452 0.370663 0.564579 -0.043153 -0.013469 -0.002774 10 H -0.007308 0.362281 -0.043153 0.573338 -0.004611 0.000388 11 C 0.000599 0.090719 -0.013469 -0.004611 5.023192 0.376823 12 H -0.000044 -0.008648 -0.002774 0.000388 0.376823 0.570647 13 H 0.000400 -0.007024 0.000919 -0.000782 0.382193 -0.042342 14 C -0.000101 -0.014216 -0.006348 0.000939 0.570186 -0.038190 15 H -0.000006 0.000600 -0.000001 -0.000024 -0.034316 0.004829 16 H 0.000006 0.000870 0.000434 -0.000025 -0.038190 -0.008125 13 14 15 16 1 C 0.000448 -0.013593 -0.002508 0.000306 2 H -0.000006 0.000601 0.000400 -0.000044 3 C 0.000603 0.090678 -0.006999 -0.008620 4 H -0.000023 -0.004594 -0.000778 0.000386 5 H -0.000001 -0.013412 0.000917 -0.002761 6 C -0.002520 -0.022247 0.000450 0.000524 7 H 0.000400 -0.000101 -0.000006 0.000006 8 C -0.007024 -0.014216 0.000600 0.000870 9 H 0.000919 -0.006348 -0.000001 0.000434 10 H -0.000782 0.000939 -0.000024 -0.000025 11 C 0.382193 0.570186 -0.034316 -0.038190 12 H -0.042342 -0.038190 0.004829 -0.008125 13 H 0.553294 -0.034309 -0.007937 0.004827 14 C -0.034309 5.023109 0.382179 0.376818 15 H -0.007937 0.382179 0.553330 -0.042341 16 H 0.004827 0.376818 -0.042341 0.570622 Mulliken charges: 1 1 C -0.079688 2 H 0.120484 3 C -0.336881 4 H 0.140285 5 H 0.155802 6 C -0.079706 7 H 0.120478 8 C -0.336895 9 H 0.155833 10 H 0.140264 11 C -0.297569 12 H 0.145319 13 H 0.152260 14 C -0.297500 15 H 0.152203 16 H 0.145313 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040796 3 C -0.040794 6 C 0.040772 8 C -0.040799 11 C 0.000010 14 C 0.000016 APT charges: 1 1 C -0.489112 2 H 0.484933 3 C -0.832598 4 H 0.526387 5 H 0.328760 6 C -0.488866 7 H 0.484989 8 C -0.832749 9 H 0.328724 10 H 0.526358 11 C -0.890638 12 H 0.465586 13 H 0.406690 14 C -0.890834 15 H 0.406642 16 H 0.465728 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.004179 3 C 0.022549 6 C -0.003877 8 C 0.022333 11 C -0.018363 14 C -0.018464 Electronic spatial extent (au): = 615.1067 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3946 Y= 0.0003 Z= 0.0065 Tot= 0.3947 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6396 YY= -35.6285 ZZ= -36.6984 XY= 0.0034 XZ= -2.5888 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9841 YY= 2.0270 ZZ= 0.9571 XY= 0.0034 XZ= -2.5888 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6322 YYY= 0.0031 ZZZ= 0.1672 XYY= -1.1106 XXY= -0.0013 XXZ= -1.8789 XZZ= -1.1882 YZZ= 0.0017 YYZ= -1.1636 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1203 YYYY= -313.5331 ZZZZ= -102.6281 XXXY= 0.0088 XXXZ= -16.8033 YYYX= 0.0143 YYYZ= 0.0126 ZZZX= -2.7287 ZZZY= 0.0003 XXYY= -122.2700 XXZZ= -82.8049 YYZZ= -71.9597 XXYZ= 0.0054 YYXZ= -4.1410 ZZXY= 0.0019 N-N= 2.239888408766D+02 E-N=-9.901020572062D+02 KE= 2.321594884254D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.592 0.007 137.825 -12.357 0.015 74.239 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 0.000009973 0.000102511 0.000029288 2 1 0.000003522 -0.000005103 0.000011366 3 6 -0.000033996 -0.000040093 -0.000062343 4 1 0.000007669 0.000005290 0.000005065 5 1 0.000003190 0.000006538 -0.000015292 6 6 -0.000020022 -0.000048942 -0.000013686 7 1 -0.000000847 0.000003712 0.000001691 8 6 0.000012705 -0.000013644 0.000024440 9 1 0.000012532 -0.000013460 0.000002706 10 1 -0.000013320 -0.000002671 0.000002989 11 6 0.000036834 0.000012454 -0.000003100 12 1 -0.000014208 -0.000015177 -0.000010298 13 1 -0.000018978 -0.000011810 0.000000844 14 6 0.000000949 -0.000020379 0.000015845 15 1 0.000005078 0.000022619 0.000017990 16 1 0.000008918 0.000018153 -0.000007504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102511 RMS 0.000024032 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 0.2867 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.295420 0.706240 -0.284818 2 1 0 1.838031 1.211627 -1.082559 3 6 0 0.439178 1.443102 0.499648 4 1 0 0.380482 2.522609 0.386798 5 1 0 0.090031 1.065899 1.453942 6 6 0 1.294462 -0.708124 -0.284729 7 1 0 1.836602 -1.214376 -1.082222 8 6 0 0.436557 -1.443438 0.499321 9 1 0 0.087911 -1.065563 1.453507 10 1 0 0.376627 -2.522928 0.386850 11 6 0 -1.625052 -0.686498 -0.229535 12 1 0 -2.099631 -1.236359 0.578358 13 1 0 -1.496197 -1.237496 -1.154419 14 6 0 -1.624010 0.688576 -0.230242 15 1 0 -1.494215 1.238324 -1.155749 16 1 0 -2.098114 1.239951 0.576913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089144 0.000000 3 C 1.375319 2.124560 0.000000 4 H 2.141816 2.449926 1.086976 0.000000 5 H 2.146066 3.083923 1.083911 1.828979 0.000000 6 C 1.414365 2.148824 2.444286 3.424025 2.760577 7 H 2.148837 2.426003 3.393715 4.271225 3.831748 8 C 2.444103 3.393500 2.886542 3.968040 2.707056 9 H 2.760279 3.831468 2.706776 3.754790 2.131462 10 H 3.423864 4.271037 3.968127 5.045539 3.755063 11 C 3.236037 4.040232 3.054169 3.834110 2.974307 12 H 4.005638 4.925085 3.692053 4.507494 3.295703 13 H 3.511046 4.137686 3.696921 4.476122 3.824303 14 C 2.919994 3.603576 2.314907 2.786109 2.432445 15 H 2.970471 3.333157 2.553484 2.746512 3.057786 16 H 3.541680 4.271755 2.546584 2.797283 2.363780 6 7 8 9 10 6 C 0.000000 7 H 1.089129 0.000000 8 C 1.375290 2.124588 0.000000 9 H 2.145925 3.083827 1.083889 0.000000 10 H 2.141717 2.449900 1.086986 1.828942 0.000000 11 C 2.920116 3.603995 2.313963 2.431166 2.785521 12 H 3.541725 4.272229 2.545855 2.362286 2.797103 13 H 2.970585 3.333662 2.552020 3.056180 2.745053 14 C 3.235926 4.040165 3.053470 2.973666 3.833681 15 H 3.510564 4.137087 3.695807 3.823512 4.475118 16 H 4.005870 4.925286 3.692039 3.295833 4.507740 11 12 13 14 15 11 C 0.000000 12 H 1.086400 0.000000 13 H 1.084256 1.834843 0.000000 14 C 1.375074 2.141360 2.140138 0.000000 15 H 2.140077 3.081837 2.475822 1.084267 0.000000 16 H 2.141343 2.476311 3.081810 1.086410 1.834888 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3191061 3.4108804 2.2326161 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4830978936 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.052549 0.000034 0.007366 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.544277715 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.28D-01 1.62D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.74D-02 4.43D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.24D-04 2.21D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.41D-07 6.25D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.70D-10 2.25D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 9.75D-14 4.29D-08. InvSVY: IOpt=1 It= 1 EMax= 7.49D-16 Solved reduced A of dimension 246 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 0.000242082 0.000724889 0.000076776 2 1 -0.000048835 -0.000023114 -0.000031954 3 6 0.003742140 0.001330502 0.001569365 4 1 0.000278812 0.000108957 0.000078411 5 1 -0.000025929 0.000112473 -0.000383825 6 6 0.000214325 -0.000670781 0.000033875 7 1 -0.000052092 0.000021852 -0.000041330 8 6 0.003788515 -0.001390947 0.001655924 9 1 -0.000017383 -0.000119742 -0.000367871 10 1 0.000258130 -0.000106953 0.000076374 11 6 -0.004341625 0.000281082 -0.001425663 12 1 0.000103934 0.000076528 -0.000113390 13 1 0.000040254 0.000096690 0.000188367 14 6 -0.004373661 -0.000282575 -0.001408157 15 1 0.000063567 -0.000085464 0.000204017 16 1 0.000127765 -0.000073395 -0.000110919 ------------------------------------------------------------------- Cartesian Forces: Max 0.004373661 RMS 0.001300388 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 = 0.000004955 at pt 17 Maximum DWI gradient std dev = 0.052210969 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 = 0.28666 NET REACTION COORDINATE UP TO THIS POINT = 0.28666 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296241 0.709619 -0.283917 2 1 0 1.835800 1.211258 -1.086048 3 6 0 0.457803 1.449728 0.505486 4 1 0 0.395712 2.528636 0.390944 5 1 0 0.082513 1.065671 1.446500 6 6 0 1.295128 -0.711452 -0.283919 7 1 0 1.833911 -1.213942 -1.086039 8 6 0 0.455390 -1.450191 0.505417 9 1 0 0.080879 -1.065573 1.446498 10 1 0 0.391611 -2.529006 0.390908 11 6 0 -1.645517 -0.682141 -0.236088 12 1 0 -2.097975 -1.238213 0.580024 13 1 0 -1.491805 -1.238801 -1.153549 14 6 0 -1.644466 0.684286 -0.236676 15 1 0 -1.489553 1.239942 -1.154553 16 1 0 -2.096059 1.241823 0.578919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089118 0.000000 3 C 1.368904 2.118661 0.000000 4 H 2.138975 2.447620 1.086746 0.000000 5 H 2.143420 3.083668 1.083443 1.830999 0.000000 6 C 1.421072 2.152336 2.448464 3.429659 2.760969 7 H 2.152341 2.425200 3.394372 4.272796 3.831159 8 C 2.448440 3.394348 2.899921 3.980921 2.711870 9 H 2.760933 3.831122 2.711884 3.759209 2.131245 10 H 3.429641 4.272781 3.980934 5.057644 3.759191 11 C 3.254723 4.053018 3.085247 3.856018 2.978596 12 H 4.007636 4.924458 3.709796 4.521436 3.288342 13 H 3.510812 4.132832 3.712352 4.487957 3.814357 14 C 2.941196 3.620964 2.357168 2.820968 2.441515 15 H 2.966462 3.326182 2.567476 2.757448 3.044214 16 H 3.540541 4.269961 2.563362 2.810720 2.351575 6 7 8 9 10 6 C 0.000000 7 H 1.089118 0.000000 8 C 1.368922 2.118694 0.000000 9 H 2.143396 3.083647 1.083431 0.000000 10 H 2.138981 2.447651 1.086748 1.830972 0.000000 11 C 2.941180 3.621000 2.356595 2.441015 2.820270 12 H 3.540766 4.270372 2.563235 2.351167 2.810685 13 H 2.966706 3.326494 2.566792 3.043614 2.756308 14 C 3.254463 4.052627 3.084816 2.978573 3.855478 15 H 3.510041 4.131785 3.711485 3.814069 4.486891 16 H 4.007483 4.924178 3.709749 3.288743 4.521394 11 12 13 14 15 11 C 0.000000 12 H 1.086266 0.000000 13 H 1.084081 1.836496 0.000000 14 C 1.366427 2.137445 2.135936 0.000000 15 H 2.135955 3.085480 2.478744 1.084089 0.000000 16 H 2.137490 2.480037 3.085460 1.086269 1.836513 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2948784 3.3610180 2.2076255 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9014612949 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.31D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= 0.000479 0.000002 -0.000162 Rot= 1.000000 -0.000006 -0.000028 0.000004 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.545318394 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.27D-01 1.59D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.66D-02 4.54D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.16D-04 2.27D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.22D-07 6.20D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.61D-10 2.22D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 9.41D-14 4.19D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 245 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 0.000402559 0.001020130 0.000149530 2 1 -0.000053359 -0.000019673 -0.000087866 3 6 0.006526095 0.002389155 0.002483665 4 1 0.000493086 0.000191690 0.000137383 5 1 -0.000105197 0.000110991 -0.000409444 6 6 0.000392305 -0.001024800 0.000148503 7 1 -0.000056620 0.000020387 -0.000088623 8 6 0.006548269 -0.002406948 0.002491113 9 1 -0.000104656 -0.000109093 -0.000401573 10 1 0.000493742 -0.000192305 0.000137932 11 6 -0.007424590 0.000864224 -0.002388490 12 1 0.000074838 0.000049235 -0.000065962 13 1 0.000078038 0.000079928 0.000166143 14 6 -0.007418837 -0.000838371 -0.002375936 15 1 0.000076787 -0.000081135 0.000171525 16 1 0.000077541 -0.000053414 -0.000067900 ------------------------------------------------------------------- Cartesian Forces: Max 0.007424590 RMS 0.002216717 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 = 0.000004995 at pt 14 Maximum DWI gradient std dev = 0.032709064 at pt 12 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 = 0.28660 NET REACTION COORDINATE UP TO THIS POINT = 0.57326 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.297260 0.712634 -0.283314 2 1 0 1.834549 1.210835 -1.089110 3 6 0 0.476370 1.456514 0.511645 4 1 0 0.412628 2.534990 0.395658 5 1 0 0.076647 1.066613 1.439758 6 6 0 1.296130 -0.714472 -0.283322 7 1 0 1.832601 -1.213517 -1.089139 8 6 0 0.473993 -1.457020 0.511606 9 1 0 0.075070 -1.066515 1.439808 10 1 0 0.408535 -2.535394 0.395635 11 6 0 -1.666164 -0.678492 -0.242595 12 1 0 -2.098188 -1.239587 0.581061 13 1 0 -1.488947 -1.239749 -1.152895 14 6 0 -1.665099 0.680686 -0.243157 15 1 0 -1.486723 1.240922 -1.153860 16 1 0 -2.096245 1.243179 0.580002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089124 0.000000 3 C 1.363517 2.113628 0.000000 4 H 2.136483 2.445360 1.086566 0.000000 5 H 2.141068 3.083211 1.083141 1.832800 0.000000 6 C 1.427107 2.155458 2.452990 3.435199 2.761957 7 H 2.155459 2.424353 3.395724 4.274606 3.831147 8 C 2.452971 3.395711 2.913535 3.994165 2.718101 9 H 2.761932 3.831125 2.718125 3.764974 2.133128 10 H 3.435184 4.274601 3.994170 5.070386 3.764944 11 C 3.273954 4.067079 3.117304 3.880104 2.985481 12 H 4.010907 4.925491 3.728556 4.537180 3.284178 13 H 3.511541 4.129777 3.728673 4.501406 3.806868 14 C 2.962804 3.639263 2.399484 2.857180 2.452513 15 H 2.964372 3.322040 2.583432 2.771850 3.033375 16 H 3.541563 4.270611 2.582350 2.827932 2.343462 6 7 8 9 10 6 C 0.000000 7 H 1.089123 0.000000 8 C 1.363524 2.113646 0.000000 9 H 2.141050 3.083196 1.083140 0.000000 10 H 2.136484 2.445379 1.086566 1.832786 0.000000 11 C 2.962792 3.639264 2.398999 2.452130 2.856536 12 H 3.541792 4.270989 2.582288 2.343171 2.827925 13 H 2.964578 3.322263 2.582809 3.032865 2.770754 14 C 3.273676 4.066645 3.116916 2.985510 3.879586 15 H 3.510794 4.128725 3.727878 3.806649 4.500389 16 H 4.010727 4.925161 3.728521 3.284594 4.537128 11 12 13 14 15 11 C 0.000000 12 H 1.086224 0.000000 13 H 1.084002 1.837873 0.000000 14 C 1.359179 2.134092 2.132305 0.000000 15 H 2.132311 3.088165 2.480672 1.084003 0.000000 16 H 2.134117 2.482767 3.088150 1.086220 1.837879 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2697419 3.3099990 2.1818806 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2776471911 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.33D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= 0.000507 0.000000 -0.000139 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.546802279 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D-01 1.55D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.59D-02 4.57D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-04 2.33D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D-07 6.39D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-10 2.15D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.89D-14 4.48D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 246 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 0.000608860 0.001183608 0.000131969 2 1 -0.000015552 -0.000022827 -0.000093387 3 6 0.008263042 0.003101646 0.003090918 4 1 0.000695586 0.000256701 0.000199494 5 1 -0.000097731 0.000149400 -0.000406583 6 6 0.000604090 -0.001185690 0.000129671 7 1 -0.000016825 0.000022928 -0.000094199 8 6 0.008276213 -0.003120607 0.003102777 9 1 -0.000096680 -0.000149448 -0.000405159 10 1 0.000696028 -0.000258177 0.000200029 11 6 -0.009466900 0.000993955 -0.003000697 12 1 -0.000024105 0.000037140 -0.000073397 13 1 0.000029565 0.000071057 0.000140297 14 6 -0.009460770 -0.000972911 -0.002990743 15 1 0.000028364 -0.000069346 0.000140882 16 1 -0.000023185 -0.000037430 -0.000071872 ------------------------------------------------------------------- Cartesian Forces: Max 0.009466900 RMS 0.002812026 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 = 0.000004171 at pt 28 Maximum DWI gradient std dev = 0.019085941 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 = 0.28662 NET REACTION COORDINATE UP TO THIS POINT = 0.85988 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298591 0.715322 -0.282928 2 1 0 1.834700 1.210349 -1.091479 3 6 0 0.494737 1.463415 0.517924 4 1 0 0.431559 2.541699 0.401058 5 1 0 0.072626 1.068812 1.433840 6 6 0 1.297452 -0.717164 -0.282939 7 1 0 1.832729 -1.213031 -1.091526 8 6 0 0.492383 -1.463960 0.517908 9 1 0 0.071073 -1.068713 1.433914 10 1 0 0.427476 -2.542142 0.401046 11 6 0 -1.686967 -0.675544 -0.249066 12 1 0 -2.100949 -1.240565 0.581157 13 1 0 -1.488240 -1.240363 -1.152676 14 6 0 -1.685892 0.677783 -0.249609 15 1 0 -1.486044 1.241564 -1.153621 16 1 0 -2.098982 1.244157 0.580131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089137 0.000000 3 C 1.359113 2.109436 0.000000 4 H 2.134299 2.443146 1.086437 0.000000 5 H 2.138980 3.082559 1.082955 1.834357 0.000000 6 C 1.432486 2.158165 2.457775 3.440611 2.763555 7 H 2.158165 2.423380 3.397633 4.276573 3.831741 8 C 2.457759 3.397627 2.927376 4.007824 2.725814 9 H 2.763534 3.831724 2.725839 3.772507 2.137525 10 H 3.440600 4.276575 4.007826 5.083842 3.772475 11 C 3.293814 4.082694 3.150120 3.906593 2.995183 12 H 4.016093 4.928896 3.748745 4.555387 3.284009 13 H 3.513914 4.129366 3.746134 4.517046 3.802454 14 C 2.984905 3.658816 2.441612 2.895021 2.465622 15 H 2.964663 3.321472 2.601303 2.790086 3.025599 16 H 3.545143 4.274257 2.603713 2.849442 2.339967 6 7 8 9 10 6 C 0.000000 7 H 1.089136 0.000000 8 C 1.359116 2.109448 0.000000 9 H 2.138966 3.082548 1.082954 0.000000 10 H 2.134300 2.443162 1.086437 1.834348 0.000000 11 C 2.984901 3.658810 2.441192 2.465301 2.894426 12 H 3.545382 4.274628 2.603704 2.339745 2.849469 13 H 2.964837 3.321644 2.600714 3.025123 2.789023 14 C 3.293528 4.082241 3.149766 2.995234 3.906097 15 H 3.513197 4.128334 3.745403 3.802280 4.516080 16 H 4.015897 4.928545 3.748725 3.284426 4.555340 11 12 13 14 15 11 C 0.000000 12 H 1.086231 0.000000 13 H 1.083985 1.838909 0.000000 14 C 1.353328 2.131315 2.129291 0.000000 15 H 2.129294 3.090069 2.481928 1.083986 0.000000 16 H 2.131332 2.484723 3.090059 1.086228 1.838912 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2437279 3.2578347 2.1553475 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6077813943 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.35D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= 0.000530 0.000000 -0.000105 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.548558256 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D-01 1.50D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.53D-02 4.56D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-04 2.37D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-07 6.42D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.42D-10 2.08D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.23D-14 4.64D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 246 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 0.000818933 0.001185288 0.000080979 2 1 0.000042228 -0.000027149 -0.000080222 3 6 0.009178693 0.003510246 0.003418141 4 1 0.000862828 0.000298716 0.000252891 5 1 -0.000050271 0.000198047 -0.000364349 6 6 0.000816188 -0.001187568 0.000079971 7 1 0.000041570 0.000027120 -0.000080736 8 6 0.009188622 -0.003529475 0.003427584 9 1 -0.000049692 -0.000198155 -0.000363687 10 1 0.000863203 -0.000300423 0.000253368 11 6 -0.010644876 0.000923547 -0.003325602 12 1 -0.000156364 0.000029334 -0.000090893 13 1 -0.000057538 0.000063647 0.000099817 14 6 -0.010639435 -0.000901722 -0.003317690 15 1 -0.000058570 -0.000062153 0.000100181 16 1 -0.000155518 -0.000029302 -0.000089752 ------------------------------------------------------------------- Cartesian Forces: Max 0.010644876 RMS 0.003141005 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 = 0.000003228 at pt 28 Maximum DWI gradient std dev = 0.013330846 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 = 0.28663 NET REACTION COORDINATE UP TO THIS POINT = 1.14650 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300242 0.717683 -0.282702 2 1 0 1.836203 1.209758 -1.093183 3 6 0 0.512866 1.470345 0.524236 4 1 0 0.452480 2.548676 0.407121 5 1 0 0.070477 1.072233 1.428899 6 6 0 1.299099 -0.719530 -0.282715 7 1 0 1.834222 -1.212442 -1.093240 8 6 0 0.510528 -1.470928 0.524236 9 1 0 0.068935 -1.072133 1.428987 10 1 0 0.448405 -2.549159 0.407119 11 6 0 -1.707873 -0.673204 -0.255477 12 1 0 -2.106356 -1.241214 0.580339 13 1 0 -1.489830 -1.240712 -1.152969 14 6 0 -1.706789 0.675485 -0.256007 15 1 0 -1.487654 1.241938 -1.153901 16 1 0 -2.104370 1.244813 0.579338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089161 0.000000 3 C 1.355585 2.105985 0.000000 4 H 2.132391 2.440964 1.086352 0.000000 5 H 2.137196 3.081818 1.082874 1.835713 0.000000 6 C 1.437214 2.160437 2.462699 3.445839 2.765782 7 H 2.160437 2.422200 3.399934 4.278586 3.832978 8 C 2.462685 3.399931 2.941274 4.021729 2.734909 9 H 2.765762 3.832963 2.734931 3.781743 2.144367 10 H 3.445830 4.278592 4.021727 5.097837 3.781712 11 C 3.314222 4.099729 3.183463 3.935311 3.007691 12 H 4.023311 4.934745 3.770414 4.576124 3.287961 13 H 3.518122 4.131691 3.764789 4.534965 3.801357 14 C 3.007446 3.679552 2.483435 2.934455 2.480925 15 H 2.967524 3.324568 2.621144 2.812201 3.021163 16 H 3.551388 4.280966 2.627512 2.875274 2.341259 6 7 8 9 10 6 C 0.000000 7 H 1.089160 0.000000 8 C 1.355586 2.105993 0.000000 9 H 2.137184 3.081810 1.082874 0.000000 10 H 2.132392 2.440979 1.086351 1.835706 0.000000 11 C 3.007453 3.679546 2.483067 2.480647 2.933902 12 H 3.551639 4.281337 2.627546 2.341085 2.875331 13 H 2.967676 3.324708 2.620582 3.020705 2.811167 14 C 3.313932 4.099266 3.183137 3.007752 3.934835 15 H 3.517431 4.130681 3.764109 3.801211 4.534041 16 H 4.023105 4.934381 3.770408 3.288373 4.576084 11 12 13 14 15 11 C 0.000000 12 H 1.086284 0.000000 13 H 1.084020 1.839691 0.000000 14 C 1.348689 2.129052 2.126834 0.000000 15 H 2.126836 3.091347 2.482651 1.084022 0.000000 16 H 2.129064 2.486028 3.091340 1.086281 1.839691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2172791 3.2048061 2.1282213 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8986383734 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= 0.000541 0.000000 -0.000069 Rot= 1.000000 0.000000 -0.000008 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550453662 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.22D-01 1.45D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.49D-02 4.50D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D-04 2.41D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.74D-07 6.37D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.33D-10 2.02D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.53D-14 4.70D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 246 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 0.001011968 0.001093070 0.000036951 2 1 0.000102246 -0.000032980 -0.000057931 3 6 0.009491188 0.003664215 0.003511842 4 1 0.000986614 0.000317519 0.000292776 5 1 0.000016172 0.000245307 -0.000300586 6 6 0.001010600 -0.001095391 0.000036629 7 1 0.000101945 0.000032842 -0.000058243 8 6 0.009498701 -0.003683112 0.003519477 9 1 0.000016452 -0.000245497 -0.000300190 10 1 0.000986963 -0.000319409 0.000293201 11 6 -0.011162071 0.000767024 -0.003432775 12 1 -0.000292381 0.000025200 -0.000113279 13 1 -0.000159342 0.000057087 0.000055408 14 6 -0.011157282 -0.000745281 -0.003426588 15 1 -0.000160156 -0.000055740 0.000055689 16 1 -0.000291618 -0.000024853 -0.000112381 ------------------------------------------------------------------- Cartesian Forces: Max 0.011162071 RMS 0.003269564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002372 at pt 33 Maximum DWI gradient std dev = 0.009972604 at pt 25 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 = 0.28663 NET REACTION COORDINATE UP TO THIS POINT = 1.43314 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302221 0.719740 -0.282572 2 1 0 1.838937 1.209030 -1.094283 3 6 0 0.530732 1.477220 0.530494 4 1 0 0.475218 2.555803 0.413751 5 1 0 0.070145 1.076783 1.425004 6 6 0 1.301076 -0.721590 -0.282585 7 1 0 1.836951 -1.211719 -1.094345 8 6 0 0.528406 -1.477838 0.530506 9 1 0 0.068608 -1.076684 1.425101 10 1 0 0.471149 -2.556328 0.413759 11 6 0 -1.728842 -0.671366 -0.261807 12 1 0 -2.114341 -1.241600 0.578682 13 1 0 -1.493712 -1.240865 -1.153799 14 6 0 -1.727750 0.673687 -0.262327 15 1 0 -1.491553 1.242115 -1.154722 16 1 0 -2.112338 1.245212 0.577699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089194 0.000000 3 C 1.352793 2.103146 0.000000 4 H 2.130710 2.438789 1.086301 0.000000 5 H 2.135722 3.081059 1.082885 1.836904 0.000000 6 C 1.441331 2.162278 2.467650 3.450831 2.768609 7 H 2.162278 2.420750 3.402455 4.280525 3.834836 8 C 2.467637 3.402454 2.955059 4.035680 2.745217 9 H 2.768590 3.834821 2.745234 3.792508 2.153467 10 H 3.450823 4.280532 4.035677 5.112132 3.792481 11 C 3.335109 4.118003 3.217116 3.965964 3.022864 12 H 4.032556 4.942955 3.793510 4.599269 3.295927 13 H 3.524238 4.136675 3.784601 4.555062 3.803599 14 C 3.030389 3.701351 2.524871 2.975317 2.498399 15 H 2.972994 3.331202 2.642889 2.837969 3.020136 16 H 3.560253 4.290618 2.653653 2.905162 2.347238 6 7 8 9 10 6 C 0.000000 7 H 1.089194 0.000000 8 C 1.352792 2.103153 0.000000 9 H 2.135711 3.081052 1.082884 0.000000 10 H 2.130712 2.438804 1.086301 1.836899 0.000000 11 C 3.030406 3.701349 2.524545 2.498153 2.974800 12 H 3.560514 4.290993 2.653722 2.347102 2.905248 13 H 2.973130 3.331322 2.642348 3.019690 2.836963 14 C 3.334816 4.117536 3.216813 3.022932 3.965507 15 H 3.523569 4.135684 3.783963 3.803475 4.554174 16 H 4.032344 4.942583 3.793515 3.296334 4.599238 11 12 13 14 15 11 C 0.000000 12 H 1.086369 0.000000 13 H 1.084097 1.840291 0.000000 14 C 1.345053 2.127221 2.124854 0.000000 15 H 2.124856 3.092150 2.482981 1.084098 0.000000 16 H 2.127230 2.486813 3.092145 1.086366 1.840290 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1908503 3.1512247 2.1007028 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1589710136 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.40D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= 0.000541 0.000000 -0.000034 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.552392164 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.20D-01 1.39D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.46D-02 4.43D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.93D-05 2.43D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.63D-07 6.25D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.24D-10 1.96D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.86D-14 4.65D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 245 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 0.001179145 0.000958427 0.000018162 2 1 0.000153699 -0.000039449 -0.000033922 3 6 0.009390289 0.003624489 0.003430827 4 1 0.001063438 0.000315780 0.000316423 5 1 0.000084723 0.000282925 -0.000230094 6 6 0.001178658 -0.000960845 0.000018319 7 1 0.000153627 0.000039230 -0.000034097 8 6 0.009395960 -0.003642518 0.003436983 9 1 0.000084819 -0.000283230 -0.000229807 10 1 0.001063792 -0.000317748 0.000316806 11 6 -0.011207144 0.000596909 -0.003387066 12 1 -0.000412183 0.000022505 -0.000134155 13 1 -0.000256808 0.000050334 0.000013559 14 6 -0.011203076 -0.000575843 -0.003382264 15 1 -0.000257420 -0.000049068 0.000013775 16 1 -0.000411520 -0.000021898 -0.000133448 ------------------------------------------------------------------- Cartesian Forces: Max 0.011207144 RMS 0.003257335 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= -0.0005468351 Current lowest Hessian eigenvalue = 0.0001434618 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001702 at pt 33 Maximum DWI gradient std dev = 0.007756223 at pt 25 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 = 0.28664 NET REACTION COORDINATE UP TO THIS POINT = 1.71978 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304538 0.721522 -0.282474 2 1 0 1.842734 1.208150 -1.094862 3 6 0 0.548326 1.483964 0.536627 4 1 0 0.499484 2.562942 0.420806 5 1 0 0.071508 1.082311 1.422145 6 6 0 1.303392 -0.723377 -0.282487 7 1 0 1.840748 -1.210844 -1.094927 8 6 0 0.546010 -1.484615 0.536650 9 1 0 0.069973 -1.082217 1.422249 10 1 0 0.495423 -2.563511 0.420821 11 6 0 -1.749853 -0.669927 -0.268038 12 1 0 -2.124713 -1.241788 0.576287 13 1 0 -1.499768 -1.240883 -1.155147 14 6 0 -1.748755 0.672287 -0.268550 15 1 0 -1.497620 1.242156 -1.156063 16 1 0 -2.122695 1.245417 0.575319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089236 0.000000 3 C 1.350593 2.100790 0.000000 4 H 2.129212 2.436603 1.086275 0.000000 5 H 2.134539 3.080324 1.082969 1.837964 0.000000 6 C 1.444899 2.163709 2.472535 3.455544 2.771969 7 H 2.163709 2.418994 3.405042 4.282277 3.837241 8 C 2.472523 3.405042 2.968581 4.049482 2.756513 9 H 2.771950 3.837227 2.756526 3.804544 2.164528 10 H 3.455537 4.282286 4.049478 5.126455 3.804520 11 C 3.356433 4.137329 3.250902 3.998183 3.040462 12 H 4.043738 4.953339 3.817910 4.624559 3.307611 13 H 3.532241 4.144119 3.805468 4.577087 3.809012 14 C 3.053721 3.724075 2.565874 3.017344 2.517921 15 H 2.980991 3.341088 2.666377 2.866953 3.022395 16 H 3.571583 4.302967 2.681932 2.938634 2.357593 6 7 8 9 10 6 C 0.000000 7 H 1.089235 0.000000 8 C 1.350592 2.100796 0.000000 9 H 2.134529 3.080319 1.082969 0.000000 10 H 2.129214 2.436617 1.086274 1.837961 0.000000 11 C 3.053748 3.724078 2.565585 2.517701 3.016862 12 H 3.571855 4.303347 2.682032 2.357490 2.938747 13 H 2.981117 3.341194 2.665857 3.021959 2.865975 14 C 3.356140 4.136860 3.250619 3.040536 3.997744 15 H 3.531590 4.143145 3.804864 3.808905 4.576232 16 H 4.043520 4.952961 3.817926 3.308015 4.624537 11 12 13 14 15 11 C 0.000000 12 H 1.086475 0.000000 13 H 1.084203 1.840766 0.000000 14 C 1.342215 2.125741 2.123269 0.000000 15 H 2.123269 3.092614 2.483041 1.084205 0.000000 16 H 2.125748 2.487205 3.092610 1.086473 1.840765 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1648555 3.0973791 2.0729726 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3978204091 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= 0.000530 0.000000 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554306917 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.19D-01 1.34D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.44D-02 4.33D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.72D-05 2.44D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.53D-07 6.09D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-10 1.90D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.28D-14 4.50D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 245 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 0.001320268 0.000813982 0.000026559 2 1 0.000191803 -0.000045469 -0.000012648 3 6 0.009022499 0.003449630 0.003233885 4 1 0.001094479 0.000298006 0.000323624 5 1 0.000145549 0.000306959 -0.000163265 6 6 0.001320336 -0.000816484 0.000027029 7 1 0.000191872 0.000045189 -0.000012730 8 6 0.009026755 -0.003466494 0.003238828 9 1 0.000145533 -0.000307373 -0.000163021 10 1 0.001094846 -0.000299977 0.000323961 11 6 -0.010935210 0.000446083 -0.003241542 12 1 -0.000505209 0.000020276 -0.000150178 13 1 -0.000338254 0.000043458 -0.000021595 14 6 -0.010931911 -0.000426055 -0.003237858 15 1 -0.000338706 -0.000042249 -0.000021424 16 1 -0.000504652 -0.000019480 -0.000149625 ------------------------------------------------------------------- Cartesian Forces: Max 0.010935210 RMS 0.003152259 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 = 0.000001173 at pt 33 Maximum DWI gradient std dev = 0.006323548 at pt 71 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 = 0.28665 NET REACTION COORDINATE UP TO THIS POINT = 2.00643 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307212 0.723064 -0.282355 2 1 0 1.847419 1.207113 -1.095012 3 6 0 0.565650 1.490514 0.542584 4 1 0 0.524915 2.569962 0.428114 5 1 0 0.074412 1.088634 1.420254 6 6 0 1.306067 -0.724923 -0.282366 7 1 0 1.845435 -1.209813 -1.095079 8 6 0 0.563341 -1.491197 0.542616 9 1 0 0.072876 -1.088548 1.420365 10 1 0 0.520863 -2.570576 0.428136 11 6 0 -1.770906 -0.668799 -0.274160 12 1 0 -2.137219 -1.241832 0.573268 13 1 0 -1.507806 -1.240814 -1.156967 14 6 0 -1.769803 0.671198 -0.274666 15 1 0 -1.505667 1.242112 -1.157878 16 1 0 -2.135189 1.245482 0.572312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089284 0.000000 3 C 1.348858 2.098802 0.000000 4 H 2.127859 2.434396 1.086264 0.000000 5 H 2.133615 3.079635 1.083110 1.838920 0.000000 6 C 1.447988 2.164768 2.477282 3.459949 2.775766 7 H 2.164768 2.416927 3.407574 4.283759 3.840089 8 C 2.477271 3.407574 2.981713 4.062955 2.768543 9 H 2.775748 3.840076 2.768553 3.817538 2.177182 10 H 3.459943 4.283768 4.062949 5.140539 3.817516 11 C 3.378189 4.157538 3.284692 4.031570 3.060198 12 H 4.056724 4.965665 3.843456 4.651645 3.322614 13 H 3.542045 4.153759 3.827251 4.600701 3.817304 14 C 3.077461 3.747594 2.606437 3.060218 2.539317 15 H 2.991361 3.353857 2.691399 2.898589 3.027700 16 H 3.585178 4.317709 2.712095 2.975096 2.371907 6 7 8 9 10 6 C 0.000000 7 H 1.089283 0.000000 8 C 1.348856 2.098806 0.000000 9 H 2.133607 3.079632 1.083109 0.000000 10 H 2.127861 2.434410 1.086264 1.838918 0.000000 11 C 3.077496 3.747603 2.606180 2.539122 3.059768 12 H 3.585460 4.318095 2.712222 2.371832 2.975235 13 H 2.991479 3.353955 2.690897 3.027273 2.897639 14 C 3.377897 4.157069 3.284428 3.060278 4.031151 15 H 3.541411 4.152802 3.826677 3.817212 4.599875 16 H 4.056503 4.965283 3.843483 3.323017 4.651634 11 12 13 14 15 11 C 0.000000 12 H 1.086594 0.000000 13 H 1.084329 1.841161 0.000000 14 C 1.339998 2.124540 2.122001 0.000000 15 H 2.122001 3.092847 2.482927 1.084331 0.000000 16 H 2.124545 2.487315 3.092844 1.086592 1.841159 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1396360 3.0435013 2.0451743 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6232296533 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= 0.000509 0.000000 0.000018 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556153253 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.17D-01 1.34D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.42D-02 4.23D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.56D-05 2.45D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.44D-07 5.91D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D-10 1.85D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 5.97D-14 4.27D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 245 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 0.001438758 0.000677459 0.000055895 2 1 0.000215940 -0.000050098 0.000003817 3 6 0.008492760 0.003188234 0.002969882 4 1 0.001084695 0.000269483 0.000316237 5 1 0.000194356 0.000316629 -0.000105443 6 6 0.001439154 -0.000680021 0.000056540 7 1 0.000216089 0.000049782 0.000003795 8 6 0.008495986 -0.003203791 0.002973837 9 1 0.000194275 -0.000317130 -0.000105224 10 1 0.001085073 -0.000271391 0.000316526 11 6 -0.010462458 0.000324503 -0.003036096 12 1 -0.000568768 0.000018150 -0.000160207 13 1 -0.000398657 0.000036871 -0.000048308 14 6 -0.010459896 -0.000305733 -0.003033300 15 1 -0.000398991 -0.000035713 -0.000048172 16 1 -0.000568316 -0.000017233 -0.000159777 ------------------------------------------------------------------- Cartesian Forces: Max 0.010462458 RMS 0.002989850 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 = 0.000000778 at pt 33 Maximum DWI gradient std dev = 0.005330750 at pt 71 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 = 0.28666 NET REACTION COORDINATE UP TO THIS POINT = 2.29309 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.310273 0.724400 -0.282169 2 1 0 1.852824 1.205930 -1.094831 3 6 0 0.582711 1.496818 0.548333 4 1 0 0.551114 2.576741 0.435500 5 1 0 0.078702 1.095553 1.419240 6 6 0 1.309129 -0.726265 -0.282179 7 1 0 1.850844 -1.208639 -1.094898 8 6 0 0.580408 -1.497532 0.548373 9 1 0 0.077164 -1.095478 1.419357 10 1 0 0.547070 -2.577401 0.435528 11 6 0 -1.792018 -0.667912 -0.280169 12 1 0 -2.151596 -1.241778 0.569733 13 1 0 -1.517602 -1.240692 -1.159196 14 6 0 -1.790910 0.670348 -0.280669 15 1 0 -1.515470 1.242015 -1.160102 16 1 0 -2.149556 1.245452 0.568787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089336 0.000000 3 C 1.347483 2.097091 0.000000 4 H 2.126626 2.432176 1.086261 0.000000 5 H 2.132912 3.079000 1.083290 1.839792 0.000000 6 C 1.450665 2.165498 2.481840 3.464029 2.779892 7 H 2.165498 2.414570 3.409966 4.284917 3.843264 8 C 2.481831 3.409966 2.994351 4.075941 2.781045 9 H 2.779875 3.843252 2.781053 3.831161 2.191032 10 H 3.464024 4.284926 4.075936 5.154144 3.831142 11 C 3.400404 4.178496 3.318404 4.065738 3.081784 12 H 4.071379 4.979701 3.869987 4.680144 3.340510 13 H 3.553539 4.165318 3.849796 4.625520 3.828127 14 C 3.101655 3.771804 2.646578 3.103596 2.562409 15 H 3.003917 3.369119 2.717727 2.932270 3.035760 16 H 3.600839 4.334539 2.743881 3.013920 2.389743 6 7 8 9 10 6 C 0.000000 7 H 1.089335 0.000000 8 C 1.347481 2.097095 0.000000 9 H 2.132905 3.078997 1.083289 0.000000 10 H 2.126628 2.432189 1.086261 1.839790 0.000000 11 C 3.101697 3.771819 2.646347 2.562234 3.103177 12 H 3.601129 4.334931 2.744032 2.389694 3.014083 13 H 3.004031 3.369212 2.717241 3.035342 2.931348 14 C 3.400114 4.178030 3.318157 3.081872 4.065337 15 H 3.552919 4.164376 3.849248 3.828051 4.624722 16 H 4.071156 4.979318 3.870023 3.340914 4.680145 11 12 13 14 15 11 C 0.000000 12 H 1.086716 0.000000 13 H 1.084468 1.841506 0.000000 14 C 1.338261 2.123559 2.120986 0.000000 15 H 2.120987 3.092930 2.482709 1.084469 0.000000 16 H 2.123563 2.487231 3.092928 1.086714 1.841504 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1154562 2.9897584 2.0174135 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8417004437 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.48D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= 0.000478 0.000000 0.000033 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557902531 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.16D-01 1.38D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.41D-02 4.21D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.43D-05 2.46D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.37D-07 5.72D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D-10 1.80D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 5.73D-14 3.99D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 246 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 0.001538071 0.000556532 0.000097576 2 1 0.000227797 -0.000052730 0.000015058 3 6 0.007872758 0.002876946 0.002674731 4 1 0.001041457 0.000235220 0.000297371 5 1 0.000230382 0.000313085 -0.000058383 6 6 0.001538670 -0.000559133 0.000098282 7 1 0.000227988 0.000052400 0.000015069 8 6 0.007875248 -0.002891147 0.002677879 9 1 0.000230262 -0.000313643 -0.000058189 10 1 0.001041842 -0.000237017 0.000297613 11 6 -0.009870432 0.000231113 -0.002798728 12 1 -0.000605168 0.000016038 -0.000164463 13 1 -0.000437648 0.000030919 -0.000066586 14 6 -0.009868516 -0.000213713 -0.002796623 15 1 -0.000437900 -0.000029814 -0.000066478 16 1 -0.000604813 -0.000015056 -0.000164130 ------------------------------------------------------------------- Cartesian Forces: Max 0.009870432 RMS 0.002794934 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 = 0.000000491 at pt 33 Maximum DWI gradient std dev = 0.004626282 at pt 71 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 = 0.28666 NET REACTION COORDINATE UP TO THIS POINT = 2.57976 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313759 0.725561 -0.281885 2 1 0 1.858806 1.204624 -1.094407 3 6 0 0.599515 1.502831 0.553854 4 1 0 0.577678 2.583181 0.442801 5 1 0 0.084240 1.102866 1.419002 6 6 0 1.312617 -0.727432 -0.281894 7 1 0 1.856832 -1.207342 -1.094473 8 6 0 0.597217 -1.503575 0.553900 9 1 0 0.082699 -1.102804 1.419125 10 1 0 0.573642 -2.583887 0.442835 11 6 0 -1.813216 -0.667209 -0.286061 12 1 0 -2.167605 -1.241660 0.565776 13 1 0 -1.528933 -1.240542 -1.161764 14 6 0 -1.812105 0.669683 -0.286558 15 1 0 -1.526808 1.241891 -1.162668 16 1 0 -2.165556 1.245361 0.564838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089389 0.000000 3 C 1.346385 2.095592 0.000000 4 H 2.125496 2.429962 1.086262 0.000000 5 H 2.132392 3.078420 1.083495 1.840593 0.000000 6 C 1.452994 2.165951 2.486174 3.467776 2.784232 7 H 2.165950 2.411967 3.412164 4.285733 3.846648 8 C 2.486166 3.412165 3.006407 4.088313 2.793758 9 H 2.784217 3.846638 2.793765 3.845087 2.205670 10 H 3.467772 4.285741 4.088308 5.167070 3.845070 11 C 3.423128 4.200111 3.351985 4.100323 3.104955 12 H 4.087590 4.995248 3.897348 4.709683 3.360893 13 H 3.566602 4.178535 3.872948 4.651161 3.841125 14 C 3.126368 3.796626 2.686324 3.147142 2.587027 15 H 3.018476 3.386507 2.745138 2.967397 3.046280 16 H 3.618393 4.353188 2.777054 3.054503 2.410702 6 7 8 9 10 6 C 0.000000 7 H 1.089389 0.000000 8 C 1.346383 2.095595 0.000000 9 H 2.132385 3.078417 1.083495 0.000000 10 H 2.125498 2.429973 1.086262 1.840592 0.000000 11 C 3.126416 3.796647 2.686118 2.586871 3.146751 12 H 3.618691 4.353585 2.777225 2.410675 3.054689 13 H 3.018586 3.386597 2.744668 3.045870 2.966503 14 C 3.422841 4.199648 3.351753 3.105052 4.099942 15 H 3.565996 4.177608 3.872424 3.841062 4.650388 16 H 4.087366 4.994865 3.897395 3.361300 4.709696 11 12 13 14 15 11 C 0.000000 12 H 1.086836 0.000000 13 H 1.084612 1.841820 0.000000 14 C 1.336892 2.122754 2.120172 0.000000 15 H 2.120173 3.092922 2.482434 1.084613 0.000000 16 H 2.122757 2.487022 3.092921 1.086835 1.841817 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0925182 2.9362637 1.9897647 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0582315158 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.51D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= 0.000438 0.000000 0.000040 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559537539 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-01 1.41D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.40D-02 4.26D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.33D-05 2.46D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.31D-07 5.53D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 9.53D-11 1.76D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 5.48D-14 3.70D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 244 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 0.001620241 0.000453038 0.000143488 2 1 0.000229995 -0.000053130 0.000021634 3 6 0.007210150 0.002541850 0.002372550 4 1 0.000973164 0.000199286 0.000270614 5 1 0.000254647 0.000298509 -0.000021735 6 6 0.001620978 -0.000455674 0.000144182 7 1 0.000230207 0.000052802 0.000021663 8 6 0.007212120 -0.002554696 0.002375032 9 1 0.000254502 -0.000299096 -0.000021576 10 1 0.000973548 -0.000200937 0.000270813 11 6 -0.009214041 0.000161112 -0.002548066 12 1 -0.000619045 0.000013964 -0.000163845 13 1 -0.000457419 0.000025770 -0.000077382 14 6 -0.009212660 -0.000145112 -0.002546488 15 1 -0.000457613 -0.000024724 -0.000077297 16 1 -0.000618774 -0.000012962 -0.000163586 ------------------------------------------------------------------- Cartesian Forces: Max 0.009214041 RMS 0.002584231 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 = 0.000000288 at pt 33 Maximum DWI gradient std dev = 0.004137900 at pt 71 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 = 0.28667 NET REACTION COORDINATE UP TO THIS POINT = 2.86642 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.317716 0.726575 -0.281479 2 1 0 1.865251 1.203228 -1.093818 3 6 0 0.616065 1.508513 0.559137 4 1 0 0.604225 2.589203 0.449879 5 1 0 0.090911 1.110371 1.419447 6 6 0 1.316575 -0.728451 -0.281486 7 1 0 1.863283 -1.205954 -1.093883 8 6 0 0.613771 -1.509286 0.559188 9 1 0 0.089366 -1.110324 1.419575 10 1 0 0.600199 -2.589955 0.449917 11 6 0 -1.834531 -0.666650 -0.291838 12 1 0 -2.185047 -1.241504 0.561475 13 1 0 -1.541590 -1.240378 -1.164603 14 6 0 -1.833417 0.669160 -0.292331 15 1 0 -1.539469 1.241754 -1.165504 16 1 0 -2.182992 1.245234 0.560544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089444 0.000000 3 C 1.345502 2.094260 0.000000 4 H 2.124461 2.427779 1.086264 0.000000 5 H 2.132018 3.077890 1.083715 1.841331 0.000000 6 C 1.455027 2.166175 2.490255 3.471191 2.788672 7 H 2.166175 2.409183 3.414141 4.286216 3.850129 8 C 2.490248 3.414142 3.017800 4.099958 2.806427 9 H 2.788659 3.850121 2.806433 3.859001 2.220695 10 H 3.471187 4.286223 4.099953 5.179159 3.858986 11 C 3.446424 4.222322 3.385396 4.135003 3.129477 12 H 4.105272 5.012148 3.925408 4.739917 3.383403 13 H 3.581123 4.193183 3.896557 4.677260 3.855956 14 C 3.151675 3.822010 2.725706 3.190539 2.613023 15 H 3.034867 3.405693 2.773423 3.003415 3.058983 16 H 3.637714 4.373437 2.811412 3.096301 2.434448 6 7 8 9 10 6 C 0.000000 7 H 1.089444 0.000000 8 C 1.345500 2.094262 0.000000 9 H 2.132012 3.077888 1.083715 0.000000 10 H 2.124462 2.427789 1.086263 1.841329 0.000000 11 C 3.151729 3.822035 2.725521 2.612884 3.190174 12 H 3.638017 4.373838 2.811601 2.434441 3.096508 13 H 3.034975 3.405781 2.772968 3.058580 3.002548 14 C 3.446141 4.221864 3.385180 3.129582 4.134640 15 H 3.580529 4.192270 3.896053 3.855906 4.676511 16 H 4.105048 5.011765 3.925464 3.383814 4.739943 11 12 13 14 15 11 C 0.000000 12 H 1.086951 0.000000 13 H 1.084757 1.842115 0.000000 14 C 1.335811 2.122090 2.119518 0.000000 15 H 2.119519 3.092863 2.482133 1.084758 0.000000 16 H 2.122093 2.486739 3.092862 1.086950 1.842112 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0709798 2.8830932 1.9622812 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2766199538 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.54D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= 0.000390 0.000000 0.000040 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.561049210 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 1.44D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.39D-02 4.30D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.26D-05 2.46D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.26D-07 5.36D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 9.02D-11 1.71D-06. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 5.24D-14 3.43D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 242 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 0.001685811 0.000365964 0.000187076 2 1 0.000225248 -0.000051367 0.000024539 3 6 0.006536275 0.002201234 0.002078539 4 1 0.000888112 0.000164586 0.000239417 5 1 0.000268809 0.000275494 0.000005794 6 6 0.001686649 -0.000368643 0.000187726 7 1 0.000225473 0.000051052 0.000024580 8 6 0.006537891 -0.002212761 0.002080467 9 1 0.000268641 -0.000276088 0.000005910 10 1 0.000888487 -0.000166069 0.000239580 11 6 -0.008529519 0.000109549 -0.002296097 12 1 -0.000615517 0.000011995 -0.000159467 13 1 -0.000461167 0.000021454 -0.000081977 14 6 -0.008528556 -0.000094924 -0.002294913 15 1 -0.000461322 -0.000020471 -0.000081909 16 1 -0.000615314 -0.000011003 -0.000159265 ------------------------------------------------------------------- Cartesian Forces: Max 0.008529519 RMS 0.002368778 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 = 0.000000144 at pt 33 Maximum DWI gradient std dev = 0.003799184 at pt 71 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 = 0.28667 NET REACTION COORDINATE UP TO THIS POINT = 3.15309 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322189 0.727462 -0.280937 2 1 0 1.872075 1.201780 -1.093128 3 6 0 0.632358 1.513824 0.564177 4 1 0 0.630407 2.594748 0.456624 5 1 0 0.098618 1.117874 1.420489 6 6 0 1.321050 -0.729345 -0.280943 7 1 0 1.870114 -1.204516 -1.093191 8 6 0 0.630068 -1.514626 0.564232 9 1 0 0.097069 -1.117844 1.420620 10 1 0 0.626391 -2.595545 0.456667 11 6 0 -1.855991 -0.666203 -0.297496 12 1 0 -2.203767 -1.241327 0.556892 13 1 0 -1.555379 -1.240210 -1.167644 14 6 0 -1.854875 0.668750 -0.297987 15 1 0 -1.553262 1.241614 -1.168543 16 1 0 -2.201706 1.245087 0.555966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089498 0.000000 3 C 1.344786 2.093066 0.000000 4 H 2.123515 2.425661 1.086264 0.000000 5 H 2.131759 3.077410 1.083939 1.842008 0.000000 6 C 1.456807 2.166222 2.494059 3.474275 2.793104 7 H 2.166221 2.406296 3.415886 4.286398 3.853606 8 C 2.494053 3.415887 3.028451 4.110783 2.818807 9 H 2.793093 3.853599 2.818812 3.872606 2.235718 10 H 3.474272 4.286405 4.110779 5.190294 3.872592 11 C 3.470360 4.245099 3.418607 4.169493 3.155138 12 H 4.124373 5.030291 3.954051 4.770542 3.407728 13 H 3.596995 4.209074 3.920471 4.703489 3.872298 14 C 3.177652 3.847925 2.764743 3.233502 2.640267 15 H 3.052935 3.426399 2.802383 3.039828 3.073614 16 H 3.658713 4.395120 2.846789 3.138841 2.460706 6 7 8 9 10 6 C 0.000000 7 H 1.089498 0.000000 8 C 1.344784 2.093068 0.000000 9 H 2.131754 3.077409 1.083939 0.000000 10 H 2.123516 2.425669 1.086263 1.842006 0.000000 11 C 3.177712 3.847956 2.764577 2.640141 3.233163 12 H 3.659021 4.395525 2.846993 2.460716 3.139068 13 H 3.053042 3.426488 2.801941 3.073218 3.038986 14 C 3.470081 4.244646 3.418405 3.155251 4.169149 15 H 3.596413 4.208174 3.919987 3.872260 4.702763 16 H 4.124150 5.029910 3.954116 3.408142 4.770581 11 12 13 14 15 11 C 0.000000 12 H 1.087058 0.000000 13 H 1.084900 1.842399 0.000000 14 C 1.334953 2.121541 2.118992 0.000000 15 H 2.118993 3.092778 2.481825 1.084902 0.000000 16 H 2.121543 2.486415 3.092777 1.087056 1.842396 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0509690 2.8303025 1.9350046 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4998184490 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.57D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= 0.000335 0.000000 0.000035 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.562434373 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 1.46D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.39D-02 4.33D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.21D-05 2.46D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.22D-07 5.20D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.59D-11 1.67D-06. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 5.00D-14 3.19D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 242 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 0.001734175 0.000293328 0.000223725 2 1 0.000215950 -0.000047732 0.000024862 3 6 0.005872818 0.001868387 0.001802003 4 1 0.000793797 0.000132950 0.000206740 5 1 0.000274464 0.000246607 0.000025672 6 6 0.001735084 -0.000296050 0.000224324 7 1 0.000216187 0.000047435 0.000024916 8 6 0.005874195 -0.001878656 0.001803473 9 1 0.000274277 -0.000247196 0.000025739 10 1 0.000794159 -0.000134259 0.000206877 11 6 -0.007841442 0.000072420 -0.002050644 12 1 -0.000599248 0.000010189 -0.000152396 13 1 -0.000452208 0.000017904 -0.000081681 14 6 -0.007840777 -0.000059106 -0.002049751 15 1 -0.000452334 -0.000016992 -0.000081623 16 1 -0.000599098 -0.000009230 -0.000152238 ------------------------------------------------------------------- Cartesian Forces: Max 0.007841442 RMS 0.002156057 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 = 0.000000039 at pt 33 Maximum DWI gradient std dev = 0.003546241 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 = 0.28667 NET REACTION COORDINATE UP TO THIS POINT = 3.43976 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.327224 0.728240 -0.280255 2 1 0 1.879221 1.200324 -1.092384 3 6 0 0.648384 1.518726 0.568971 4 1 0 0.655920 2.599776 0.462960 5 1 0 0.107275 1.125189 1.422046 6 6 0 1.326088 -0.730131 -0.280259 7 1 0 1.877268 -1.203070 -1.092446 8 6 0 0.646098 -1.519556 0.569030 9 1 0 0.105719 -1.125176 1.422180 10 1 0 0.651914 -2.600616 0.463007 11 6 0 -1.877619 -0.665845 -0.303032 12 1 0 -2.223645 -1.241141 0.552074 13 1 0 -1.570118 -1.240043 -1.170816 14 6 0 -1.876502 0.668428 -0.303520 15 1 0 -1.568006 1.241476 -1.171713 16 1 0 -2.221579 1.244933 0.551154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089550 0.000000 3 C 1.344201 2.091994 0.000000 4 H 2.122655 2.423639 1.086262 0.000000 5 H 2.131589 3.076979 1.084162 1.842625 0.000000 6 C 1.458371 2.166139 2.497565 3.477036 2.797420 7 H 2.166139 2.403395 3.417401 4.286329 3.856985 8 C 2.497559 3.417402 3.038283 4.120709 2.830661 9 H 2.797411 3.856980 2.830666 3.885626 2.250366 10 H 3.477033 4.286335 4.120706 5.200393 3.885615 11 C 3.494997 4.268431 3.451584 4.203550 3.181745 12 H 4.144865 5.049605 3.983178 4.801300 3.433593 13 H 3.614115 4.226048 3.944543 4.729553 3.889846 14 C 3.204369 3.874361 2.803444 3.275783 2.668629 15 H 3.072534 3.448385 2.831826 3.076195 3.089931 16 H 3.681333 4.418118 2.883049 3.181725 2.489248 6 7 8 9 10 6 C 0.000000 7 H 1.089550 0.000000 8 C 1.344199 2.091996 0.000000 9 H 2.131586 3.076978 1.084163 0.000000 10 H 2.122656 2.423646 1.086261 1.842623 0.000000 11 C 3.204433 3.874398 2.803295 2.668515 3.275468 12 H 3.681646 4.418528 2.883268 2.489272 3.181972 13 H 3.072640 3.448475 2.831397 3.089540 3.075380 14 C 3.494723 4.267985 3.451396 3.181864 4.203224 15 H 3.613544 4.225163 3.944077 3.889817 4.728850 16 H 4.144643 5.049226 3.983252 3.434010 4.801351 11 12 13 14 15 11 C 0.000000 12 H 1.087155 0.000000 13 H 1.085039 1.842675 0.000000 14 C 1.334273 2.121086 2.118569 0.000000 15 H 2.118570 3.092684 2.481520 1.085040 0.000000 16 H 2.121088 2.486075 3.092683 1.087154 1.842672 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0325925 2.7779420 1.9079715 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.7302584268 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.60D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= 0.000273 0.000000 0.000026 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.563694269 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D-01 1.49D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.38D-02 4.35D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.18D-05 2.46D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-07 5.05D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.24D-11 1.62D-06. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.77D-14 3.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 242 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 0.001764096 0.000233140 0.000250832 2 1 0.000204064 -0.000042668 0.000023602 3 6 0.005235855 0.001553216 0.001548458 4 1 0.000696671 0.000105356 0.000174966 5 1 0.000272969 0.000214264 0.000039093 6 6 0.001765041 -0.000235886 0.000251386 7 1 0.000204312 0.000042392 0.000023671 8 6 0.005237065 -0.001562305 0.001549558 9 1 0.000272776 -0.000214838 0.000039114 10 1 0.000697019 -0.000106491 0.000175083 11 6 -0.007167304 0.000046146 -0.001817039 12 1 -0.000574213 0.000008601 -0.000143564 13 1 -0.000433665 0.000015040 -0.000077711 14 6 -0.007166826 -0.000034093 -0.001816342 15 1 -0.000433761 -0.000014187 -0.000077669 16 1 -0.000574101 -0.000007687 -0.000143437 ------------------------------------------------------------------- Cartesian Forces: Max 0.007167304 RMS 0.001951339 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 = 0.000000040 at pt 16 Maximum DWI gradient std dev = 0.003332769 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 = 0.28667 NET REACTION COORDINATE UP TO THIS POINT = 3.72643 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332859 0.728923 -0.279434 2 1 0 1.886659 1.198907 -1.091620 3 6 0 0.664130 1.523183 0.573521 4 1 0 0.680507 2.604260 0.468843 5 1 0 0.116786 1.132139 1.424037 6 6 0 1.331726 -0.730823 -0.279436 7 1 0 1.884716 -1.201663 -1.091679 8 6 0 0.661847 -1.524041 0.573583 9 1 0 0.115224 -1.132146 1.424171 10 1 0 0.676513 -2.605142 0.468894 11 6 0 -1.899430 -0.665556 -0.308439 12 1 0 -2.244590 -1.240953 0.547061 13 1 0 -1.585635 -1.239881 -1.174050 14 6 0 -1.898313 0.668176 -0.308925 15 1 0 -1.583526 1.241343 -1.174945 16 1 0 -2.242520 1.244778 0.546145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089599 0.000000 3 C 1.343719 2.091035 0.000000 4 H 2.121880 2.421748 1.086257 0.000000 5 H 2.131485 3.076595 1.084379 1.843181 0.000000 6 C 1.459746 2.165975 2.500752 3.479481 2.801522 7 H 2.165975 2.400571 3.418699 4.286070 3.860185 8 C 2.500748 3.418700 3.047224 4.129672 2.841769 9 H 2.801515 3.860181 2.841773 3.897811 2.264286 10 H 3.479478 4.286075 4.129669 5.209404 3.897802 11 C 3.520384 4.292326 3.484289 4.236974 3.209098 12 H 4.166731 5.070050 4.012705 4.831975 3.460744 13 H 3.632373 4.243973 3.968623 4.755200 3.908296 14 C 3.231877 3.901319 2.841806 3.317176 2.697970 15 H 3.093512 3.471445 2.861560 3.112143 3.107683 16 H 3.705539 4.442353 2.920081 3.224633 2.519862 6 7 8 9 10 6 C 0.000000 7 H 1.089599 0.000000 8 C 1.343717 2.091036 0.000000 9 H 2.131482 3.076594 1.084379 0.000000 10 H 2.121880 2.421754 1.086257 1.843180 0.000000 11 C 3.231946 3.901363 2.841672 2.697865 3.316885 12 H 3.705856 4.442767 2.920312 2.519898 3.224898 13 H 3.093618 3.471539 2.861145 3.107295 3.111353 14 C 3.520116 4.291888 3.484114 3.209223 4.236666 15 H 3.631814 4.243102 3.968173 3.908274 4.754517 16 H 4.166512 5.069676 4.012787 3.461164 4.832039 11 12 13 14 15 11 C 0.000000 12 H 1.087243 0.000000 13 H 1.085172 1.842945 0.000000 14 C 1.333733 2.120706 2.118228 0.000000 15 H 2.118229 3.092588 2.481225 1.085173 0.000000 16 H 2.120708 2.485732 3.092588 1.087242 1.842942 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0159374 2.7260674 1.8812181 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9700686211 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.63D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= 0.000207 0.000000 0.000016 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.564833445 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D-01 1.51D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.38D-02 4.36D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.17D-05 2.46D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-07 4.93D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.95D-11 1.56D-06. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.56D-14 3.17D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 242 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 0.001774688 0.000183641 0.000267174 2 1 0.000191159 -0.000036699 0.000021610 3 6 0.004636808 0.001263279 0.001321046 4 1 0.000602041 0.000082141 0.000145819 5 1 0.000265443 0.000180667 0.000046965 6 6 0.001775631 -0.000186384 0.000267688 7 1 0.000191411 0.000036445 0.000021691 8 6 0.004637889 -0.001271281 0.001321852 9 1 0.000265264 -0.000181220 0.000046952 10 1 0.000602373 -0.000083108 0.000145922 11 6 -0.006519538 0.000028161 -0.001598756 12 1 -0.000543671 0.000007265 -0.000133836 13 1 -0.000408347 0.000012749 -0.000071121 14 6 -0.006519152 -0.000017279 -0.001598198 15 1 -0.000408419 -0.000011971 -0.000071080 16 1 -0.000543582 -0.000006406 -0.000133730 ------------------------------------------------------------------- Cartesian Forces: Max 0.006519538 RMS 0.001758215 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 = 0.000000095 at pt 68 Maximum DWI gradient std dev = 0.003127313 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 = 0.28667 NET REACTION COORDINATE UP TO THIS POINT = 4.01309 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339123 0.729523 -0.278484 2 1 0 1.894387 1.197573 -1.090847 3 6 0 0.679576 1.527164 0.577828 4 1 0 0.703981 2.608192 0.474267 5 1 0 0.127037 1.138567 1.426365 6 6 0 1.337994 -0.731432 -0.278485 7 1 0 1.892454 -1.200339 -1.090903 8 6 0 0.677297 -1.528049 0.577892 9 1 0 0.125468 -1.138595 1.426499 10 1 0 0.699998 -2.609112 0.474322 11 6 0 -1.921430 -0.665323 -0.313709 12 1 0 -2.266535 -1.240766 0.541880 13 1 0 -1.601759 -1.239725 -1.177275 14 6 0 -1.920311 0.667979 -0.314194 15 1 0 -1.599653 1.241217 -1.178168 16 1 0 -2.264461 1.244626 0.540969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089644 0.000000 3 C 1.343319 2.090185 0.000000 4 H 2.121188 2.420020 1.086251 0.000000 5 H 2.131427 3.076258 1.084584 1.843679 0.000000 6 C 1.460955 2.165772 2.503606 3.481622 2.805321 7 H 2.165771 2.397913 3.419797 4.285689 3.863135 8 C 2.503602 3.419797 3.055214 4.137624 2.851934 9 H 2.805314 3.863132 2.851938 3.908942 2.277162 10 H 3.481620 4.285694 4.137622 5.217305 3.908934 11 C 3.546553 4.316803 3.516684 4.269612 3.236988 12 H 4.189965 5.091618 4.042561 4.862408 3.488943 13 H 3.651650 4.262738 3.992562 4.780219 3.927333 14 C 3.260211 3.928815 2.879811 3.357529 2.728118 15 H 3.115713 3.495403 2.891395 3.147362 3.126593 16 H 3.731307 4.467780 2.957793 3.267324 2.552340 6 7 8 9 10 6 C 0.000000 7 H 1.089644 0.000000 8 C 1.343317 2.090186 0.000000 9 H 2.131425 3.076258 1.084585 0.000000 10 H 2.121188 2.420025 1.086251 1.843678 0.000000 11 C 3.260284 3.928866 2.879693 2.728021 3.357260 12 H 3.731628 4.468200 2.958036 2.552384 3.267607 13 H 3.115820 3.495503 2.890993 3.126208 3.146598 14 C 3.546291 4.316372 3.516521 3.237117 4.269322 15 H 3.651102 4.261881 3.992127 3.927319 4.779556 16 H 4.189748 5.091248 4.042651 3.489364 4.862485 11 12 13 14 15 11 C 0.000000 12 H 1.087321 0.000000 13 H 1.085298 1.843210 0.000000 14 C 1.333303 2.120387 2.117952 0.000000 15 H 2.117953 3.092497 2.480944 1.085299 0.000000 16 H 2.120389 2.485393 3.092497 1.087319 1.843207 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0010678 2.6747451 1.8547804 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2211604313 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.65D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= 0.000138 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.565858754 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-01 1.53D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.38D-02 4.38D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.17D-05 2.46D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D-07 4.83D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.71D-11 1.50D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.37D-14 3.15D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 244 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 0.001765424 0.000143166 0.000273194 2 1 0.000178414 -0.000030379 0.000019628 3 6 0.004083354 0.001003690 0.001120168 4 1 0.000513822 0.000063084 0.000120401 5 1 0.000252849 0.000147772 0.000050159 6 6 0.001766334 -0.000145872 0.000273661 7 1 0.000178657 0.000030144 0.000019715 8 6 0.004084328 -0.001010706 0.001120753 9 1 0.000252701 -0.000148292 0.000050128 10 1 0.000514132 -0.000063900 0.000120489 11 6 -0.005906318 0.000015653 -0.001397788 12 1 -0.000510220 0.000006199 -0.000123869 13 1 -0.000378653 0.000010973 -0.000062787 14 6 -0.005905981 -0.000005867 -0.001397326 15 1 -0.000378698 -0.000010267 -0.000062747 16 1 -0.000510145 -0.000005398 -0.000123780 ------------------------------------------------------------------- Cartesian Forces: Max 0.005906318 RMS 0.001578829 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 = 0.000000131 at pt 68 Maximum DWI gradient std dev = 0.002925091 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 = 0.28666 NET REACTION COORDINATE UP TO THIS POINT = 4.29976 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346031 0.730049 -0.277419 2 1 0 1.902434 1.196360 -1.090057 3 6 0 0.694704 1.530649 0.581892 4 1 0 0.726222 2.611573 0.479257 5 1 0 0.137885 1.144341 1.428921 6 6 0 1.344905 -0.731969 -0.277418 7 1 0 1.900512 -1.199138 -1.090109 8 6 0 0.692429 -1.531559 0.581959 9 1 0 0.136309 -1.144390 1.429054 10 1 0 0.722252 -2.612530 0.479316 11 6 0 -1.943612 -0.665134 -0.318831 12 1 0 -2.289434 -1.240583 0.536552 13 1 0 -1.618320 -1.239577 -1.180417 14 6 0 -1.942492 0.667827 -0.319314 15 1 0 -1.616215 1.241099 -1.181308 16 1 0 -2.287357 1.244479 0.535645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089684 0.000000 3 C 1.342982 2.089443 0.000000 4 H 2.120578 2.418480 1.086243 0.000000 5 H 2.131396 3.075970 1.084776 1.844118 0.000000 6 C 1.462019 2.165566 2.506116 3.483475 2.808741 7 H 2.165566 2.395499 3.420715 4.285251 3.865780 8 C 2.506112 3.420716 3.062209 4.144542 2.860997 9 H 2.808737 3.865777 2.861001 3.918848 2.288731 10 H 3.483473 4.285255 4.144540 5.224104 3.918841 11 C 3.573514 4.341891 3.548729 4.301367 3.265190 12 H 4.214564 5.114324 4.072698 4.892501 3.517963 13 H 3.671812 4.282250 4.016213 4.804451 3.946639 14 C 3.289378 3.956874 2.917437 3.396748 2.758869 15 H 3.138963 3.520116 2.921140 3.181617 3.146351 16 H 3.758619 4.494393 2.996118 3.309650 2.586459 6 7 8 9 10 6 C 0.000000 7 H 1.089684 0.000000 8 C 1.342981 2.089444 0.000000 9 H 2.131395 3.075970 1.084777 0.000000 10 H 2.120578 2.418485 1.086243 1.844117 0.000000 11 C 3.289457 3.956933 2.917332 2.758779 3.396501 12 H 3.758944 4.494818 2.996371 2.586512 3.309951 13 H 3.139072 3.520222 2.920750 3.145969 3.180879 14 C 3.573257 4.341470 3.548577 3.265323 4.301094 15 H 3.671273 4.281406 4.015791 3.946630 4.803807 16 H 4.214350 5.113959 4.072795 3.518385 4.892590 11 12 13 14 15 11 C 0.000000 12 H 1.087389 0.000000 13 H 1.085417 1.843469 0.000000 14 C 1.332961 2.120118 2.117729 0.000000 15 H 2.117729 3.092412 2.480677 1.085418 0.000000 16 H 2.120120 2.485062 3.092411 1.087388 1.843466 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): 3.9880219 2.6240527 1.8286933 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4852460394 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.68D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= 0.000069 0.000000 -0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.566778420 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-01 1.55D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.37D-02 4.38D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.18D-05 2.46D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-07 4.88D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.54D-11 1.43D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.20D-14 3.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 244 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 0.001736758 0.000110354 0.000270269 2 1 0.000166630 -0.000024193 0.000018155 3 6 0.003579148 0.000777624 0.000944645 4 1 0.000434506 0.000047682 0.000099104 5 1 0.000236253 0.000117184 0.000049509 6 6 0.001737608 -0.000112998 0.000270676 7 1 0.000166851 0.000023975 0.000018238 8 6 0.003580044 -0.000783747 0.000945066 9 1 0.000236144 -0.000117660 0.000049470 10 1 0.000434787 -0.000048364 0.000099178 11 6 -0.005332268 0.000006995 -0.001214805 12 1 -0.000475779 0.000005408 -0.000114241 13 1 -0.000346492 0.000009647 -0.000053365 14 6 -0.005331965 0.000001772 -0.001214412 15 1 -0.000346514 -0.000009012 -0.000053324 16 1 -0.000475712 -0.000004666 -0.000114164 ------------------------------------------------------------------- Cartesian Forces: Max 0.005332268 RMS 0.001414068 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 = 0.000000150 at pt 68 Maximum DWI gradient std dev = 0.002737664 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 = 0.28666 NET REACTION COORDINATE UP TO THIS POINT = 4.58642 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.353583 0.730512 -0.276255 2 1 0 1.910852 1.195299 -1.089219 3 6 0 0.709497 1.533629 0.585714 4 1 0 0.747187 2.614419 0.483860 5 1 0 0.149165 1.149369 1.431584 6 6 0 1.352461 -0.732443 -0.276252 7 1 0 1.908941 -1.198088 -1.089266 8 6 0 0.707226 -1.534564 0.585783 9 1 0 0.147583 -1.149441 1.431717 10 1 0 0.743230 -2.615412 0.483922 11 6 0 -1.965962 -0.664980 -0.323791 12 1 0 -2.313267 -1.240404 0.531085 13 1 0 -1.635145 -1.239436 -1.183402 14 6 0 -1.964841 0.667710 -0.324272 15 1 0 -1.633041 1.240988 -1.184291 16 1 0 -2.311185 1.244337 0.530181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089719 0.000000 3 C 1.342697 2.088809 0.000000 4 H 2.120047 2.417146 1.086233 0.000000 5 H 2.131380 3.075728 1.084954 1.844501 0.000000 6 C 1.462955 2.165388 2.508280 3.485056 2.811733 7 H 2.165388 2.393388 3.421476 4.284811 3.868081 8 C 2.508277 3.421477 3.068194 4.150428 2.868852 9 H 2.811730 3.868080 2.868856 3.927417 2.298811 10 H 3.485055 4.284814 4.150426 5.229833 3.927411 11 C 3.601254 4.367632 3.580386 4.332198 3.293473 12 H 4.240529 5.138211 4.103089 4.922222 3.547602 13 H 3.692709 4.302430 4.039431 4.827781 3.965892 14 C 3.319365 3.985535 2.954653 3.434800 2.789991 15 H 3.163074 3.545463 2.950600 3.214736 3.166615 16 H 3.787464 4.522219 3.035012 3.351554 2.621997 6 7 8 9 10 6 C 0.000000 7 H 1.089719 0.000000 8 C 1.342695 2.088809 0.000000 9 H 2.131379 3.075728 1.084954 0.000000 10 H 2.120047 2.417149 1.086233 1.844500 0.000000 11 C 3.319449 3.985602 2.954562 2.789907 3.434575 12 H 3.787793 4.522650 3.035276 2.622059 3.351871 13 H 3.163186 3.545577 2.950223 3.166238 3.214023 14 C 3.601003 4.367219 3.580245 3.293610 4.331941 15 H 3.692179 4.301599 4.039022 3.965888 4.827154 16 H 4.240318 5.137851 4.103193 3.548025 4.922322 11 12 13 14 15 11 C 0.000000 12 H 1.087449 0.000000 13 H 1.085527 1.843723 0.000000 14 C 1.332690 2.119890 2.117547 0.000000 15 H 2.117548 3.092333 2.480425 1.085528 0.000000 16 H 2.119891 2.484741 3.092333 1.087448 1.843720 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): 3.9768050 2.5740759 1.8029870 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.7637743986 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.70D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= 0.000001 0.000000 -0.000014 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. DSYEVD-2 returned Info= 6326 IAlg= 4 N= 110 NDim= 110 NE2= 2440084 trying DSYEV. Keep R1 ints in memory in canonical form, NReq=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.567601226 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 1.56D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.37D-02 4.39D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.20D-05 2.46D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-07 4.92D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.43D-11 1.36D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.05D-14 3.12D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 244 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 0.001690043 0.000084038 0.000260529 2 1 0.000156161 -0.000018521 0.000017423 3 6 0.003124782 0.000586450 0.000792053 4 1 0.000365189 0.000035352 0.000081731 5 1 0.000216841 0.000090040 0.000045970 6 6 0.001690830 -0.000086592 0.000260866 7 1 0.000156352 0.000018317 0.000017494 8 6 0.003125635 -0.000591765 0.000792360 9 1 0.000216759 -0.000090464 0.000045930 10 1 0.000365435 -0.000035923 0.000081792 11 6 -0.004799261 0.000000996 -0.001049657 12 1 -0.000441618 0.000004882 -0.000105345 13 1 -0.000313302 0.000008721 -0.000043302 14 6 -0.004798978 0.000006821 -0.001049311 15 1 -0.000313307 -0.000008154 -0.000043259 16 1 -0.000441559 -0.000004200 -0.000105274 ------------------------------------------------------------------- Cartesian Forces: Max 0.004799261 RMS 0.001263878 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 = 0.000000155 at pt 45 Maximum DWI gradient std dev = 0.002589748 at pt 71 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 = 0.28666 NET REACTION COORDINATE UP TO THIS POINT = 4.87308 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.361766 0.730917 -0.275007 2 1 0 1.919711 1.194407 -1.088288 3 6 0 0.723939 1.536112 0.589292 4 1 0 0.766892 2.616761 0.488129 5 1 0 0.160699 1.153607 1.434233 6 6 0 1.360648 -0.732861 -0.275003 7 1 0 1.917810 -1.197207 -1.088331 8 6 0 0.721672 -1.537072 0.589361 9 1 0 0.159113 -1.153701 1.434364 10 1 0 0.762948 -2.617786 0.488194 11 6 0 -1.988460 -0.664854 -0.328577 12 1 0 -2.338028 -1.240229 0.525476 13 1 0 -1.652060 -1.239301 -1.186153 14 6 0 -1.987338 0.667621 -0.329056 15 1 0 -1.649957 1.240884 -1.187039 16 1 0 -2.335943 1.244201 0.524577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089748 0.000000 3 C 1.342451 2.088278 0.000000 4 H 2.119589 2.416024 1.086223 0.000000 5 H 2.131367 3.075532 1.085115 1.844832 0.000000 6 C 1.463779 2.165259 2.510108 3.486385 2.814271 7 H 2.165259 2.391615 3.422102 4.284413 3.870025 8 C 2.510105 3.422102 3.073185 4.155313 2.875457 9 H 2.814268 3.870024 2.875460 3.934608 2.307308 10 H 3.486384 4.284415 4.155312 5.234549 3.934603 11 C 3.629747 4.394066 3.611627 4.362107 3.321624 12 H 4.267865 5.163335 4.133738 4.951596 3.577699 13 H 3.714175 4.323201 4.062081 4.850131 3.984787 14 C 3.350138 4.014843 2.991432 3.471703 2.821247 15 H 3.187843 3.571336 2.979579 3.246596 3.187030 16 H 3.817833 4.551308 3.074456 3.393057 2.658741 6 7 8 9 10 6 C 0.000000 7 H 1.089748 0.000000 8 C 1.342449 2.088278 0.000000 9 H 2.131367 3.075532 1.085116 0.000000 10 H 2.119589 2.416027 1.086223 1.844831 0.000000 11 C 3.350226 4.014919 2.991353 2.821170 3.471499 12 H 3.818166 4.551745 3.074729 2.658811 3.393391 13 H 3.187960 3.571458 2.979216 3.186658 3.245909 14 C 3.629501 4.393661 3.611495 3.321763 4.361865 15 H 3.713653 4.322382 4.061682 3.984787 4.849520 16 H 4.267655 5.162979 4.133846 3.578121 4.951706 11 12 13 14 15 11 C 0.000000 12 H 1.087502 0.000000 13 H 1.085630 1.843971 0.000000 14 C 1.332475 2.119693 2.117399 0.000000 15 H 2.117399 3.092261 2.480186 1.085630 0.000000 16 H 2.119695 2.484431 3.092260 1.087501 1.843968 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): 3.9673842 2.5249035 1.7776847 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0578454112 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.72D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000064 0.000000 -0.000020 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.568335932 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 1.58D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.37D-02 4.40D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.23D-05 2.47D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-07 4.97D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.35D-11 1.30D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.92D-14 3.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 244 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 0.001627469 0.000063202 0.000246386 2 1 0.000146969 -0.000013601 0.000017381 3 6 0.002718925 0.000429947 0.000659692 4 1 0.000305870 0.000025602 0.000067684 5 1 0.000195830 0.000066977 0.000040477 6 6 0.001628209 -0.000065642 0.000246661 7 1 0.000147135 0.000013411 0.000017442 8 6 0.002719759 -0.000434534 0.000659909 9 1 0.000195767 -0.000067353 0.000040439 10 1 0.000306086 -0.000026077 0.000067735 11 6 -0.004307589 -0.000003093 -0.000901762 12 1 -0.000408456 0.000004621 -0.000097456 13 1 -0.000280125 0.000008142 -0.000032895 14 6 -0.004307322 0.000010035 -0.000901449 15 1 -0.000280121 -0.000007640 -0.000032852 16 1 -0.000408405 -0.000003998 -0.000097391 ------------------------------------------------------------------- Cartesian Forces: Max 0.004307589 RMS 0.001127688 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 = 0.000000154 at pt 45 Maximum DWI gradient std dev = 0.002507527 at pt 71 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 = 0.28666 NET REACTION COORDINATE UP TO THIS POINT = 5.15975 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370557 0.731273 -0.273687 2 1 0 1.929083 1.193689 -1.087213 3 6 0 0.738019 1.538126 0.592618 4 1 0 0.785399 2.618640 0.492109 5 1 0 0.172319 1.157055 1.436751 6 6 0 1.369442 -0.733230 -0.273681 7 1 0 1.927192 -1.196501 -1.087253 8 6 0 0.735756 -1.539109 0.592689 9 1 0 0.170728 -1.157171 1.436880 10 1 0 0.781467 -2.619695 0.492177 11 6 0 -2.011082 -0.664751 -0.333173 12 1 0 -2.363729 -1.240060 0.519717 13 1 0 -1.668888 -1.239173 -1.188591 14 6 0 -2.009959 0.667554 -0.333651 15 1 0 -1.666784 1.240785 -1.189474 16 1 0 -2.361640 1.244070 0.518822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089772 0.000000 3 C 1.342237 2.087846 0.000000 4 H 2.119200 2.415110 1.086213 0.000000 5 H 2.131352 3.075379 1.085261 1.845114 0.000000 6 C 1.464503 2.165190 2.511618 3.487488 2.816356 7 H 2.165189 2.390190 3.422613 4.284084 3.871615 8 C 2.511616 3.422613 3.077236 4.159262 2.880834 9 H 2.816354 3.871614 2.880837 3.940452 2.314227 10 H 3.487487 4.284086 4.159261 5.238337 3.940447 11 C 3.658949 4.421230 3.642432 4.391134 3.349455 12 H 4.296573 5.189758 4.164669 4.980696 3.608136 13 H 3.736032 4.344478 4.084029 4.871447 4.003045 14 C 3.381648 4.044839 3.027747 3.507512 2.852414 15 H 3.213053 3.597628 3.007880 3.277104 3.207236 16 H 3.849718 4.581723 3.114450 3.434241 2.696500 6 7 8 9 10 6 C 0.000000 7 H 1.089772 0.000000 8 C 1.342236 2.087846 0.000000 9 H 2.131352 3.075379 1.085261 0.000000 10 H 2.119200 2.415112 1.086213 1.845113 0.000000 11 C 3.381741 4.044922 3.027680 2.852343 3.507327 12 H 3.850055 4.582166 3.114733 2.696578 3.434590 13 H 3.213174 3.597761 3.007529 3.206869 3.276441 14 C 3.658708 4.420834 3.642309 3.349596 4.390906 15 H 3.735516 4.343670 4.083640 4.003046 4.870851 16 H 4.296365 5.189407 4.164782 3.608557 4.980815 11 12 13 14 15 11 C 0.000000 12 H 1.087549 0.000000 13 H 1.085724 1.844213 0.000000 14 C 1.332305 2.119523 2.117276 0.000000 15 H 2.117277 3.092193 2.479959 1.085724 0.000000 16 H 2.119525 2.484131 3.092193 1.087548 1.844210 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): 3.9596849 2.4766222 1.7528004 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.3681560269 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.74D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000123 0.000000 -0.000024 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.568990972 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-01 1.59D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.37D-02 4.41D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.27D-05 2.47D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-07 5.01D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.32D-11 1.30D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.81D-14 3.10D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 244 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 0.001551893 0.000046919 0.000230120 2 1 0.000138760 -0.000009563 0.000017845 3 6 0.002359557 0.000306294 0.000545036 4 1 0.000255878 0.000018044 0.000056230 5 1 0.000174294 0.000048202 0.000033844 6 6 0.001552611 -0.000049214 0.000230347 7 1 0.000138909 0.000009387 0.000017900 8 6 0.002360357 -0.000310247 0.000545186 9 1 0.000174247 -0.000048538 0.000033811 10 1 0.000256073 -0.000018441 0.000056273 11 6 -0.003856929 -0.000006152 -0.000770391 12 1 -0.000376733 0.000004649 -0.000090768 13 1 -0.000247771 0.000007899 -0.000022334 14 6 -0.003856689 0.000012293 -0.000770102 15 1 -0.000247763 -0.000007454 -0.000022293 16 1 -0.000376694 -0.000004079 -0.000090705 ------------------------------------------------------------------- Cartesian Forces: Max 0.003856929 RMS 0.001004768 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 = 0.000000150 at pt 45 Maximum DWI gradient std dev = 0.002524220 at pt 71 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 = 0.28667 NET REACTION COORDINATE UP TO THIS POINT = 5.44641 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.379923 0.731587 -0.272302 2 1 0 1.939032 1.193137 -1.085944 3 6 0 0.751731 1.539713 0.595685 4 1 0 0.802798 2.620108 0.495831 5 1 0 0.183863 1.159760 1.439034 6 6 0 1.378812 -0.733557 -0.272296 7 1 0 1.937151 -1.195962 -1.085980 8 6 0 0.749473 -1.540719 0.595756 9 1 0 0.182270 -1.159898 1.439161 10 1 0 0.798880 -2.621192 0.495901 11 6 0 -2.033802 -0.664666 -0.337569 12 1 0 -2.390394 -1.239895 0.513786 13 1 0 -1.685444 -1.239049 -1.190630 14 6 0 -2.032677 0.667505 -0.338044 15 1 0 -1.683339 1.240691 -1.191511 16 1 0 -2.388302 1.243945 0.512895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089791 0.000000 3 C 1.342049 2.087505 0.000000 4 H 2.118871 2.414391 1.086202 0.000000 5 H 2.131329 3.075263 1.085391 1.845354 0.000000 6 C 1.465144 2.165183 2.512842 3.488392 2.818014 7 H 2.165183 2.389099 3.423030 4.283839 3.872873 8 C 2.512840 3.423030 3.080433 4.162369 2.885069 9 H 2.818012 3.872872 2.885071 3.945045 2.319659 10 H 3.488391 4.283840 4.162368 5.241302 3.945041 11 C 3.688807 4.449146 3.672797 4.419344 3.376816 12 H 4.326658 5.217539 4.195936 5.009634 3.638850 13 H 3.758086 4.366155 4.105151 4.891687 4.020414 14 C 3.413835 4.075551 3.063580 3.542306 2.883292 15 H 3.238473 3.624221 3.035300 3.306175 3.226881 16 H 3.883113 4.613533 3.155018 3.475232 2.735115 6 7 8 9 10 6 C 0.000000 7 H 1.089791 0.000000 8 C 1.342048 2.087505 0.000000 9 H 2.131329 3.075264 1.085392 0.000000 10 H 2.118871 2.414393 1.086202 1.845353 0.000000 11 C 3.413933 4.075643 3.063525 2.883227 3.542140 12 H 3.883455 4.613982 3.155310 2.735200 3.475596 13 H 3.238600 3.624363 3.034963 3.226519 3.305537 14 C 3.688571 4.448759 3.672682 3.376959 4.419130 15 H 3.757576 4.365360 4.104770 4.020418 4.891105 16 H 4.326452 5.217192 4.196052 3.639268 5.009761 11 12 13 14 15 11 C 0.000000 12 H 1.087590 0.000000 13 H 1.085810 1.844449 0.000000 14 C 1.332171 2.119375 2.117173 0.000000 15 H 2.117174 3.092131 2.479741 1.085811 0.000000 16 H 2.119376 2.483842 3.092130 1.087589 1.844446 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): 3.9535949 2.4293127 1.7283393 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.6950123316 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.75D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000176 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.569574360 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-01 1.61D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.37D-02 4.42D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.32D-05 2.47D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-07 5.06D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.31D-11 1.31D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.71D-14 3.09D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 245 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 0.001466607 0.000034415 0.000213628 2 1 0.000131214 -0.000006437 0.000018594 3 6 0.002044272 0.000212117 0.000445760 4 1 0.000214262 0.000012341 0.000046734 5 1 0.000153085 0.000033647 0.000026730 6 6 0.001467285 -0.000036567 0.000213836 7 1 0.000131353 0.000006273 0.000018645 8 6 0.002045035 -0.000215522 0.000445844 9 1 0.000153058 -0.000033947 0.000026705 10 1 0.000214439 -0.000012671 0.000046769 11 6 -0.003446710 -0.000008615 -0.000654711 12 1 -0.000346811 0.000004982 -0.000085470 13 1 -0.000216898 0.000008037 -0.000011625 14 6 -0.003446513 0.000014071 -0.000654443 15 1 -0.000216895 -0.000007653 -0.000011580 16 1 -0.000346783 -0.000004472 -0.000085417 ------------------------------------------------------------------- Cartesian Forces: Max 0.003446710 RMS 0.000894374 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 = 0.000000145 at pt 45 Maximum DWI gradient std dev = 0.002694424 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 = 0.28667 NET REACTION COORDINATE UP TO THIS POINT = 5.73308 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389823 0.731863 -0.270856 2 1 0 1.949610 1.192734 -1.084436 3 6 0 0.765075 1.540930 0.598482 4 1 0 0.819199 2.621227 0.499302 5 1 0 0.195188 1.161806 1.440991 6 6 0 1.388717 -0.733848 -0.270848 7 1 0 1.947740 -1.195572 -1.084468 8 6 0 0.762822 -1.541959 0.598554 9 1 0 0.193593 -1.161966 1.441116 10 1 0 0.815294 -2.622338 0.499375 11 6 0 -2.056594 -0.664595 -0.341751 12 1 0 -2.418070 -1.239736 0.507650 13 1 0 -1.701537 -1.238930 -1.192180 14 6 0 -2.055468 0.667469 -0.342225 15 1 0 -1.699431 1.240600 -1.193058 16 1 0 -2.415975 1.243827 0.506762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089805 0.000000 3 C 1.341882 2.087242 0.000000 4 H 2.118597 2.413845 1.086190 0.000000 5 H 2.131296 3.075180 1.085508 1.845556 0.000000 6 C 1.465712 2.165235 2.513818 3.489128 2.819292 7 H 2.165235 2.388306 3.423370 4.283677 3.873837 8 C 2.513816 3.423370 3.082890 4.164751 2.888296 9 H 2.819292 3.873838 2.888299 3.948538 2.323773 10 H 3.489127 4.283678 4.164750 5.243567 3.948534 11 C 3.719262 4.477825 3.702727 4.446817 3.403591 12 H 4.358133 5.246739 4.227619 5.038553 3.669829 13 H 3.780129 4.388105 4.125320 4.910808 4.036668 14 C 3.446632 4.106997 3.098923 3.576178 2.913706 15 H 3.263857 3.650971 3.061634 3.333723 3.245613 16 H 3.918022 4.646811 3.196210 3.516197 2.774470 6 7 8 9 10 6 C 0.000000 7 H 1.089805 0.000000 8 C 1.341881 2.087242 0.000000 9 H 2.131297 3.075181 1.085508 0.000000 10 H 2.118596 2.413847 1.086190 1.845555 0.000000 11 C 3.446736 4.107098 3.098879 2.913647 3.576030 12 H 3.918368 4.647267 3.196510 2.774562 3.516575 13 H 3.263990 3.651124 3.061310 3.245257 3.333108 14 C 3.719031 4.477446 3.702620 3.403736 4.446616 15 H 3.779626 4.387321 4.124948 4.036674 4.910240 16 H 4.357930 5.246398 4.227739 3.670246 5.038689 11 12 13 14 15 11 C 0.000000 12 H 1.087628 0.000000 13 H 1.085890 1.844679 0.000000 14 C 1.332064 2.119244 2.117085 0.000000 15 H 2.117086 3.092072 2.479531 1.085890 0.000000 16 H 2.119246 2.483563 3.092072 1.087627 1.844677 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): 3.9489745 2.3830462 1.7042991 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.0384021434 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.77D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000222 0.000000 -0.000028 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 6326 IAlg= 4 N= 110 NDim= 110 NE2= 2270254 trying DSYEV. SCF Done: E(RB3LYP) = -234.570093654 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-01 1.62D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.37D-02 4.44D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.37D-05 2.48D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-07 5.10D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.32D-11 1.31D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.62D-14 3.08D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 244 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 0.001375671 0.000024852 0.000197797 2 1 0.000124095 -0.000004163 0.000019467 3 6 0.001769410 0.000143395 0.000360153 4 1 0.000179940 0.000008198 0.000038652 5 1 0.000132802 0.000022968 0.000019636 6 6 0.001376263 -0.000026859 0.000197980 7 1 0.000124215 0.000004010 0.000019510 8 6 0.001770144 -0.000146345 0.000360201 9 1 0.000132807 -0.000023231 0.000019619 10 1 0.000180100 -0.000008473 0.000038679 11 6 -0.003075823 -0.000011417 -0.000553439 12 1 -0.000318930 0.000005756 -0.000081856 13 1 -0.000188054 0.000008642 -0.000000724 14 6 -0.003075668 0.000016260 -0.000553190 15 1 -0.000188057 -0.000008300 -0.000000682 16 1 -0.000318916 -0.000005292 -0.000081804 ------------------------------------------------------------------- Cartesian Forces: Max 0.003075823 RMS 0.000795684 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 = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003121116 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 = 0.28667 NET REACTION COORDINATE UP TO THIS POINT = 6.01975 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400218 0.732109 -0.269345 2 1 0 1.960861 1.192454 -1.082646 3 6 0 0.778053 1.541843 0.600994 4 1 0 0.834717 2.622062 0.502512 5 1 0 0.206159 1.163305 1.442540 6 6 0 1.399116 -0.734109 -0.269335 7 1 0 1.959001 -1.195307 -1.082675 8 6 0 0.775806 -1.542893 0.601066 9 1 0 0.204566 -1.163487 1.442664 10 1 0 0.830825 -2.623198 0.502586 11 6 0 -2.079432 -0.664535 -0.345709 12 1 0 -2.446827 -1.239581 0.501258 13 1 0 -1.716965 -1.238813 -1.193138 14 6 0 -2.078305 0.667445 -0.346181 15 1 0 -1.714860 1.240511 -1.194012 16 1 0 -2.444730 1.243714 0.500375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089815 0.000000 3 C 1.341733 2.087044 0.000000 4 H 2.118367 2.413442 1.086178 0.000000 5 H 2.131257 3.075124 1.085611 1.845727 0.000000 6 C 1.466218 2.165335 2.514587 3.489724 2.820255 7 H 2.165335 2.387762 3.423649 4.283589 3.874560 8 C 2.514586 3.423648 3.084737 4.166538 2.890690 9 H 2.820256 3.874561 2.890693 3.951121 2.326793 10 H 3.489723 4.283590 4.166537 5.245261 3.951117 11 C 3.750254 4.507266 3.732233 4.473640 3.429688 12 H 4.391030 5.277429 4.259826 5.067624 3.701109 13 H 3.801942 4.410179 4.144403 4.928759 4.051590 14 C 3.479973 4.139188 3.133766 3.609225 2.943497 15 H 3.288950 3.677721 3.086658 3.359645 3.263079 16 H 3.954470 4.681647 3.238107 3.557333 2.814490 6 7 8 9 10 6 C 0.000000 7 H 1.089815 0.000000 8 C 1.341733 2.087044 0.000000 9 H 2.131258 3.075125 1.085612 0.000000 10 H 2.118366 2.413443 1.086178 1.845726 0.000000 11 C 3.480081 4.139297 3.133733 2.943446 3.609095 12 H 3.954819 4.682107 3.238414 2.814590 3.557725 13 H 3.289088 3.677883 3.086348 3.262730 3.359053 14 C 3.750029 4.506896 3.732134 3.429836 4.473453 15 H 3.801446 4.409405 4.144039 4.051600 4.928205 16 H 4.390830 5.277094 4.259950 3.701526 5.067768 11 12 13 14 15 11 C 0.000000 12 H 1.087663 0.000000 13 H 1.085963 1.844906 0.000000 14 C 1.331980 2.119129 2.117009 0.000000 15 H 2.117009 3.092017 2.479325 1.085963 0.000000 16 H 2.119130 2.483296 3.092017 1.087662 1.844904 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): 3.9456722 2.3378824 1.6806719 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 208.3980596144 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.78D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000262 0.000000 -0.000029 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.570555884 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-01 1.63D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.36D-02 4.46D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.42D-05 2.49D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-07 5.15D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.35D-11 1.32D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.55D-14 3.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 244 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 0.001282660 0.000017659 0.000183518 2 1 0.000117339 -0.000002620 0.000020388 3 6 0.001530618 0.000095230 0.000286037 4 1 0.000151770 0.000005307 0.000031632 5 1 0.000113909 0.000015665 0.000012872 6 6 0.001283119 -0.000019520 0.000183633 7 1 0.000117426 0.000002474 0.000020415 8 6 0.001531353 -0.000097800 0.000286095 9 1 0.000113949 -0.000015890 0.000012873 10 1 0.000151909 -0.000005544 0.000031648 11 6 -0.002742261 -0.000014729 -0.000465137 12 1 -0.000293198 0.000007068 -0.000080212 13 1 -0.000161636 0.000009795 0.000010630 14 6 -0.002742117 0.000019040 -0.000464901 15 1 -0.000161646 -0.000009490 0.000010670 16 1 -0.000293195 -0.000006645 -0.000080161 ------------------------------------------------------------------- Cartesian Forces: Max 0.002742261 RMS 0.000707740 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 = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003952855 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 = 0.28667 NET REACTION COORDINATE UP TO THIS POINT = 6.30642 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411070 0.732328 -0.267762 2 1 0 1.972828 1.192271 -1.080531 3 6 0 0.790663 1.542519 0.603201 4 1 0 0.849461 2.622677 0.505430 5 1 0 0.216653 1.164384 1.443605 6 6 0 1.409972 -0.734343 -0.267752 7 1 0 1.970975 -1.195139 -1.080560 8 6 0 0.788424 -1.543591 0.603274 9 1 0 0.215065 -1.164587 1.443731 10 1 0 0.845583 -2.623837 0.505506 11 6 0 -2.102289 -0.664483 -0.349428 12 1 0 -2.476768 -1.239430 0.494543 13 1 0 -1.731516 -1.238698 -1.193387 14 6 0 -2.101162 0.667430 -0.349898 15 1 0 -1.729410 1.240422 -1.194257 16 1 0 -2.474670 1.243606 0.493664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089823 0.000000 3 C 1.341600 2.086897 0.000000 4 H 2.118172 2.413149 1.086167 0.000000 5 H 2.131216 3.075092 1.085703 1.845870 0.000000 6 C 1.466672 2.165470 2.515194 3.490210 2.820978 7 H 2.165470 2.387411 3.423880 4.283559 3.875100 8 C 2.515193 3.423880 3.086110 4.167864 2.892440 9 H 2.820979 3.875101 2.892443 3.953003 2.328972 10 H 3.490210 4.283559 4.167863 5.246516 3.952999 11 C 3.781726 4.537470 3.761321 4.499893 3.455028 12 H 4.425407 5.309702 4.292686 5.097037 3.732768 13 H 3.823294 4.432213 4.162245 4.945467 4.064959 14 C 3.513792 4.172131 3.168096 3.641532 2.972521 15 H 3.313483 3.704298 3.110127 3.383806 3.278911 16 H 3.992512 4.718152 3.280815 3.598864 2.855150 6 7 8 9 10 6 C 0.000000 7 H 1.089823 0.000000 8 C 1.341599 2.086897 0.000000 9 H 2.131217 3.075093 1.085704 0.000000 10 H 2.118171 2.413149 1.086167 1.845869 0.000000 11 C 3.513905 4.172245 3.168074 2.972483 3.641419 12 H 3.992863 4.718615 3.281130 2.855263 3.599267 13 H 3.313626 3.704466 3.109830 3.278576 3.383236 14 C 3.781504 4.537106 3.761230 3.455184 4.499718 15 H 3.822803 4.431448 4.161890 4.064976 4.944925 16 H 4.425209 5.309370 4.292815 3.733188 5.097189 11 12 13 14 15 11 C 0.000000 12 H 1.087697 0.000000 13 H 1.086030 1.845131 0.000000 14 C 1.331914 2.119027 2.116940 0.000000 15 H 2.116941 3.091966 2.479120 1.086030 0.000000 16 H 2.119027 2.483037 3.091966 1.087696 1.845129 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): 3.9435427 2.2938706 1.6574477 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 207.7736392287 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.79D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000296 0.000000 -0.000030 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.570967475 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-01 1.64D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.36D-02 4.48D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.47D-05 2.49D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-07 5.19D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.38D-11 1.33D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.53D-14 3.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 243 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 0.001190556 0.000012377 0.000171071 2 1 0.000110909 -0.000001682 0.000021393 3 6 0.001323056 0.000062986 0.000221557 4 1 0.000128610 0.000003368 0.000025430 5 1 0.000096696 0.000010995 0.000006613 6 6 0.001190839 -0.000014108 0.000171100 7 1 0.000110949 0.000001543 0.000021390 8 6 0.001323832 -0.000065223 0.000221656 9 1 0.000096772 -0.000011184 0.000006639 10 1 0.000128723 -0.000003570 0.000025435 11 6 -0.002443189 -0.000019074 -0.000388318 12 1 -0.000269416 0.000009040 -0.000080823 13 1 -0.000137945 0.000011625 0.000022841 14 6 -0.002443018 0.000022922 -0.000388092 15 1 -0.000137957 -0.000011357 0.000022883 16 1 -0.000269417 -0.000008658 -0.000080774 ------------------------------------------------------------------- Cartesian Forces: Max 0.002443189 RMS 0.000629491 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 = 0.000000116 at pt 45 Maximum DWI gradient std dev = 0.005495795 at pt 13 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 = 0.28667 NET REACTION COORDINATE UP TO THIS POINT = 6.59308 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422350 0.732524 -0.266096 2 1 0 1.985552 1.192157 -1.078048 3 6 0 0.802899 1.543022 0.605079 4 1 0 0.863524 2.623132 0.508017 5 1 0 0.226556 1.165167 1.444117 6 6 0 1.421253 -0.734556 -0.266087 7 1 0 1.983700 -1.195040 -1.078079 8 6 0 0.800667 -1.544114 0.605153 9 1 0 0.224979 -1.165390 1.444249 10 1 0 0.859657 -2.624315 0.508093 11 6 0 -2.125139 -0.664439 -0.352894 12 1 0 -2.508015 -1.239281 0.487417 13 1 0 -1.744966 -1.238583 -1.192791 14 6 0 -2.124010 0.667422 -0.353362 15 1 0 -1.742859 1.240332 -1.193658 16 1 0 -2.505914 1.243503 0.486543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089828 0.000000 3 C 1.341481 2.086789 0.000000 4 H 2.118003 2.412932 1.086156 0.000000 5 H 2.131181 3.075079 1.085786 1.845988 0.000000 6 C 1.467081 2.165626 2.515681 3.490612 2.821532 7 H 2.165626 2.387198 3.424076 4.283566 3.875514 8 C 2.515680 3.424076 3.087137 4.168853 2.893730 9 H 2.821534 3.875516 2.893733 3.954386 2.330558 10 H 3.490611 4.283567 4.168852 5.247449 3.954382 11 C 3.813623 4.568433 3.789987 4.525638 3.479537 12 H 4.461341 5.343661 4.326338 5.126981 3.764907 13 H 3.843946 4.454035 4.178669 4.960828 4.076543 14 C 3.548031 4.205832 3.201887 3.673164 3.000640 15 H 3.337183 3.730515 3.131766 3.406034 3.292734 16 H 4.032223 4.756453 3.324455 3.641009 2.896459 6 7 8 9 10 6 C 0.000000 7 H 1.089828 0.000000 8 C 1.341480 2.086789 0.000000 9 H 2.131182 3.075080 1.085786 0.000000 10 H 2.118003 2.412932 1.086156 1.845987 0.000000 11 C 3.548147 4.205947 3.201878 3.000621 3.673067 12 H 4.032575 4.756915 3.324780 2.896591 3.641423 13 H 3.337330 3.730685 3.131485 3.292419 3.405485 14 C 3.813404 4.568070 3.789905 3.479706 4.525473 15 H 3.843459 4.453273 4.178323 4.076571 4.960297 16 H 4.461144 5.343329 4.326471 3.765334 5.127139 11 12 13 14 15 11 C 0.000000 12 H 1.087732 0.000000 13 H 1.086093 1.845357 0.000000 14 C 1.331862 2.118935 2.116877 0.000000 15 H 2.116878 3.091918 2.478916 1.086093 0.000000 16 H 2.118935 2.482785 3.091917 1.087731 1.845355 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): 3.9424628 2.2510532 1.6346189 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 207.1648710008 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.80D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000325 0.000000 -0.000032 Rot= 1.000000 0.000000 0.000062 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.571334193 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-01 1.65D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.36D-02 4.49D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.52D-05 2.50D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-07 5.23D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.41D-11 1.34D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.51D-14 3.06D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 243 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 0.001101191 0.000008576 0.000160392 2 1 0.000104775 -0.000001185 0.000022459 3 6 0.001142244 0.000042301 0.000165431 4 1 0.000109417 0.000002139 0.000019903 5 1 0.000081317 0.000008150 0.000000808 6 6 0.001101309 -0.000010174 0.000160315 7 1 0.000104765 0.000001052 0.000022421 8 6 0.001143057 -0.000044241 0.000165587 9 1 0.000081421 -0.000008308 0.000000866 10 1 0.000109503 -0.000002316 0.000019897 11 6 -0.002175299 -0.000025056 -0.000321434 12 1 -0.000247013 0.000011882 -0.000084067 13 1 -0.000117290 0.000014286 0.000036308 14 6 -0.002175085 0.000028479 -0.000321222 15 1 -0.000117298 -0.000014050 0.000036353 16 1 -0.000247015 -0.000011535 -0.000084016 ------------------------------------------------------------------- Cartesian Forces: Max 0.002175299 RMS 0.000559872 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 = 0.000000102 at pt 68 Maximum DWI gradient std dev = 0.007936438 at pt 13 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 = 0.28667 NET REACTION COORDINATE UP TO THIS POINT = 6.87975 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434029 0.732701 -0.264336 2 1 0 1.999071 1.192087 -1.075154 3 6 0 0.814746 1.543406 0.606602 4 1 0 0.876973 2.623478 0.510233 5 1 0 0.235766 1.165758 1.444012 6 6 0 1.432933 -0.734750 -0.264328 7 1 0 1.997214 -1.194988 -1.075192 8 6 0 0.812523 -1.544519 0.606678 9 1 0 0.234206 -1.165999 1.444154 10 1 0 0.873115 -2.624683 0.510307 11 6 0 -2.147947 -0.664401 -0.356091 12 1 0 -2.540687 -1.239134 0.479778 13 1 0 -1.757096 -1.238469 -1.191202 14 6 0 -2.146817 0.667420 -0.356556 15 1 0 -1.754986 1.240241 -1.192064 16 1 0 -2.538583 1.243403 0.478909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089832 0.000000 3 C 1.341375 2.086709 0.000000 4 H 2.117854 2.412765 1.086146 0.000000 5 H 2.131156 3.075083 1.085860 1.846087 0.000000 6 C 1.467452 2.165791 2.516082 3.490949 2.821979 7 H 2.165791 2.387076 3.424247 4.283596 3.875849 8 C 2.516082 3.424247 3.087926 4.169610 2.894715 9 H 2.821981 3.875852 2.894719 3.955438 2.331758 10 H 3.490949 4.283596 4.169610 5.248162 3.955434 11 C 3.845890 4.600148 3.818212 4.550913 3.503133 12 H 4.498912 5.379410 4.360911 5.157625 3.797623 13 H 3.863660 4.475473 4.193483 4.974719 4.086093 14 C 3.582628 4.240288 3.235101 3.704158 3.027720 15 H 3.359776 3.756186 3.151290 3.426130 3.304170 16 H 4.073681 4.796670 3.369142 3.683966 2.938446 6 7 8 9 10 6 C 0.000000 7 H 1.089831 0.000000 8 C 1.341375 2.086709 0.000000 9 H 2.131158 3.075084 1.085860 0.000000 10 H 2.117853 2.412765 1.086146 1.846086 0.000000 11 C 3.582746 4.240400 3.235107 3.027729 3.704075 12 H 4.074034 4.797127 3.369478 2.938606 3.684390 13 H 3.359927 3.756354 3.151028 3.303882 3.425600 14 C 3.845672 4.599782 3.818139 3.503320 4.550756 15 H 3.863174 4.474708 4.193145 4.086138 4.974196 16 H 4.498714 5.379074 4.361048 3.798062 5.157786 11 12 13 14 15 11 C 0.000000 12 H 1.087768 0.000000 13 H 1.086153 1.845587 0.000000 14 C 1.331821 2.118852 2.116820 0.000000 15 H 2.116821 3.091873 2.478711 1.086153 0.000000 16 H 2.118853 2.482537 3.091873 1.087768 1.845585 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): 3.9423406 2.2094679 1.6121854 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 206.5717118233 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.81D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000350 0.000000 -0.000035 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.571661160 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-01 1.66D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.36D-02 4.50D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.58D-05 2.51D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-07 5.25D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.45D-11 1.35D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.49D-14 3.04D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 243 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 0.001015498 0.000006051 0.000151064 2 1 0.000098828 -0.000001012 0.000023595 3 6 0.000984662 0.000029348 0.000116814 4 1 0.000093347 0.000001380 0.000015045 5 1 0.000067760 0.000006416 -0.000004614 6 6 0.001015482 -0.000007514 0.000150889 7 1 0.000098775 0.000000882 0.000023521 8 6 0.000985481 -0.000031024 0.000117011 9 1 0.000067885 -0.000006547 -0.000004520 10 1 0.000093408 -0.000001536 0.000015026 11 6 -0.001935363 -0.000033232 -0.000263302 12 1 -0.000225312 0.000015787 -0.000090243 13 1 -0.000100003 0.000017995 0.000051483 14 6 -0.001935118 0.000036272 -0.000263116 15 1 -0.000100011 -0.000017789 0.000051534 16 1 -0.000225317 -0.000015478 -0.000090188 ------------------------------------------------------------------- Cartesian Forces: Max 0.001935363 RMS 0.000497942 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 = 0.000000089 at pt 68 Maximum DWI gradient std dev = 0.011654207 at pt 13 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 = 0.28666 NET REACTION COORDINATE UP TO THIS POINT = 7.16641 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446081 0.732862 -0.262476 2 1 0 2.013411 1.192044 -1.071814 3 6 0 0.826187 1.543713 0.607748 4 1 0 0.889854 2.623750 0.512048 5 1 0 0.244195 1.166228 1.443228 6 6 0 1.444983 -0.734928 -0.262471 7 1 0 2.011543 -1.194963 -1.071863 8 6 0 0.823974 -1.544844 0.607827 9 1 0 0.242658 -1.166488 1.443384 10 1 0 0.886004 -2.624977 0.512119 11 6 0 -2.170679 -0.664368 -0.359003 12 1 0 -2.574896 -1.238987 0.471508 13 1 0 -1.767689 -1.238356 -1.188456 14 6 0 -2.169546 0.667422 -0.359465 15 1 0 -1.765576 1.240150 -1.189313 16 1 0 -2.572788 1.243305 0.470644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089834 0.000000 3 C 1.341282 2.086648 0.000000 4 H 2.117719 2.412630 1.086137 0.000000 5 H 2.131141 3.075098 1.085926 1.846170 0.000000 6 C 1.467791 2.165956 2.516424 3.491242 2.822356 7 H 2.165956 2.387007 3.424399 4.283635 3.876136 8 C 2.516424 3.424399 3.088558 4.170215 2.895506 9 H 2.822360 3.876139 2.895510 3.956280 2.332717 10 H 3.491241 4.283636 4.170215 5.248729 3.956276 11 C 3.878469 4.632599 3.845963 4.575731 3.525724 12 H 4.538191 5.417039 4.396515 5.189111 3.831001 13 H 3.882198 4.496351 4.206477 4.986995 4.093344 14 C 3.617519 4.275488 3.267690 3.734526 3.053629 15 H 3.380992 3.781120 3.168409 3.443877 3.312841 16 H 4.116955 4.838907 3.414977 3.727899 2.981149 6 7 8 9 10 6 C 0.000000 7 H 1.089834 0.000000 8 C 1.341281 2.086648 0.000000 9 H 2.131143 3.075099 1.085927 0.000000 10 H 2.117719 2.412629 1.086137 1.846169 0.000000 11 C 3.617638 4.275591 3.267712 3.053673 3.734454 12 H 4.117309 4.839355 3.415326 2.981344 3.728330 13 H 3.381147 3.781280 3.168168 3.312589 3.443364 14 C 3.878249 4.632224 3.845899 3.525935 4.575580 15 H 3.881708 4.495576 4.206147 4.093410 4.986477 16 H 4.537989 5.416694 4.396656 3.831457 5.189274 11 12 13 14 15 11 C 0.000000 12 H 1.087808 0.000000 13 H 1.086211 1.845823 0.000000 14 C 1.331791 2.118778 2.116768 0.000000 15 H 2.116769 3.091835 2.478507 1.086211 0.000000 16 H 2.118779 2.482293 3.091834 1.087808 1.845821 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): 3.9431213 2.1691505 1.5901571 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 205.9944459187 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.81D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000371 0.000000 -0.000038 Rot= 1.000000 0.000000 0.000093 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.571952953 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D-01 1.66D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.36D-02 4.50D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.63D-05 2.51D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-07 5.23D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.48D-11 1.36D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.48D-14 3.03D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 244 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 0.000934203 0.000004595 0.000142549 2 1 0.000092936 -0.000001062 0.000024788 3 6 0.000847579 0.000020985 0.000075188 4 1 0.000079773 0.000000916 0.000010890 5 1 0.000055992 0.000005350 -0.000009697 6 6 0.000934070 -0.000005924 0.000142293 7 1 0.000092854 0.000000936 0.000024681 8 6 0.000848376 -0.000022433 0.000075399 9 1 0.000056135 -0.000005456 -0.000009568 10 1 0.000079813 -0.000001054 0.000010859 11 6 -0.001720876 -0.000044164 -0.000212949 12 1 -0.000203655 0.000021006 -0.000099737 13 1 -0.000086444 0.000023041 0.000068866 14 6 -0.001720628 0.000046853 -0.000212804 15 1 -0.000086460 -0.000022854 0.000068920 16 1 -0.000203669 -0.000020734 -0.000099677 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720876 RMS 0.000443006 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 = 0.000000086 at pt 37 Maximum DWI gradient std dev = 0.017160948 at pt 13 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 = 0.28666 NET REACTION COORDINATE UP TO THIS POINT = 7.45307 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458474 0.733009 -0.260514 2 1 0 2.028582 1.192015 -1.068001 3 6 0 0.837204 1.543967 0.608500 4 1 0 0.902196 2.623975 0.513448 5 1 0 0.251767 1.166622 1.441710 6 6 0 1.457374 -0.735093 -0.260513 7 1 0 2.026697 -1.194954 -1.068067 8 6 0 0.835002 -1.545118 0.608582 9 1 0 0.250260 -1.166898 1.441885 10 1 0 0.898350 -2.625222 0.513514 11 6 0 -2.193289 -0.664340 -0.361612 12 1 0 -2.610743 -1.238840 0.462467 13 1 0 -1.776529 -1.238245 -1.184367 14 6 0 -2.192153 0.667430 -0.362072 15 1 0 -1.774412 1.240056 -1.185220 16 1 0 -2.608631 1.243210 0.461607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089837 0.000000 3 C 1.341199 2.086602 0.000000 4 H 2.117597 2.412516 1.086129 0.000000 5 H 2.131134 3.075120 1.085986 1.846242 0.000000 6 C 1.468102 2.166116 2.516725 3.491500 2.822688 7 H 2.166116 2.386969 3.424537 4.283679 3.876389 8 C 2.516726 3.424538 3.089085 4.170719 2.896169 9 H 2.822692 3.876394 2.896174 3.956986 2.333520 10 H 3.491500 4.283680 4.170719 5.249199 3.956981 11 C 3.911289 4.665751 3.873193 4.600084 3.547209 12 H 4.579238 5.456622 4.433247 5.221559 3.865116 13 H 3.899307 4.516478 4.217425 4.997488 4.098006 14 C 3.652629 4.311396 3.299596 3.764254 3.078241 15 H 3.400549 3.805104 3.182818 3.459037 3.318367 16 H 4.162104 4.883243 3.462053 3.772944 3.024622 6 7 8 9 10 6 C 0.000000 7 H 1.089837 0.000000 8 C 1.341198 2.086601 0.000000 9 H 2.131135 3.075122 1.085987 0.000000 10 H 2.117596 2.412515 1.086129 1.846240 0.000000 11 C 3.652748 4.311485 3.299635 3.078328 3.764191 12 H 4.162456 4.883677 3.462414 3.024860 3.773380 13 H 3.400705 3.805249 3.182598 3.318157 3.458538 14 C 3.911065 4.665361 3.873138 3.547451 4.599937 15 H 3.898813 4.515687 4.217103 4.098099 4.996973 16 H 4.579032 5.456263 4.433393 3.865595 5.221722 11 12 13 14 15 11 C 0.000000 12 H 1.087853 0.000000 13 H 1.086269 1.846071 0.000000 14 C 1.331770 2.118713 2.116721 0.000000 15 H 2.116722 3.091803 2.478302 1.086270 0.000000 16 H 2.118713 2.482051 3.091803 1.087853 1.846069 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): 3.9447859 2.1301371 1.5685552 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 205.4337161233 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.82D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000389 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000111 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.572213770 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D-01 1.67D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.36D-02 4.51D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.69D-05 2.52D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D-07 5.15D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.51D-11 1.37D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.48D-14 3.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 244 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 0.000858162 0.000004062 0.000134466 2 1 0.000087048 -0.000001268 0.000026021 3 6 0.000728912 0.000015028 0.000040031 4 1 0.000068272 0.000000614 0.000007444 5 1 0.000045940 0.000004740 -0.000014436 6 6 0.000857918 -0.000005268 0.000134135 7 1 0.000086946 0.000001144 0.000025877 8 6 0.000729682 -0.000016288 0.000040238 9 1 0.000046096 -0.000004820 -0.000014269 10 1 0.000068292 -0.000000735 0.000007399 11 6 -0.001530239 -0.000058439 -0.000169555 12 1 -0.000181458 0.000027854 -0.000113100 13 1 -0.000077023 0.000029779 0.000089093 14 6 -0.001530003 0.000060826 -0.000169457 15 1 -0.000077056 -0.000029603 0.000089153 16 1 -0.000181489 -0.000027626 -0.000113037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001530239 RMS 0.000394659 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 = 0.000000094 at pt 35 Maximum DWI gradient std dev = 0.025141360 at pt 13 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 = 0.28665 NET REACTION COORDINATE UP TO THIS POINT = 7.73972 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471174 0.733145 -0.258454 2 1 0 2.044574 1.191995 -1.063698 3 6 0 0.847775 1.544184 0.608844 4 1 0 0.914013 2.624166 0.514431 5 1 0 0.258419 1.166960 1.439413 6 6 0 1.470069 -0.735246 -0.258459 7 1 0 2.042662 -1.194954 -1.063787 8 6 0 0.845584 -1.545353 0.608930 9 1 0 0.256951 -1.167252 1.439613 10 1 0 0.910168 -2.625432 0.514488 11 6 0 -2.215727 -0.664316 -0.363903 12 1 0 -2.648326 -1.238693 0.452483 13 1 0 -1.783387 -1.238131 -1.178722 14 6 0 -2.214590 0.667441 -0.364360 15 1 0 -1.781267 1.239958 -1.179570 16 1 0 -2.646210 1.243117 0.451627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089839 0.000000 3 C 1.341126 2.086567 0.000000 4 H 2.117485 2.412420 1.086122 0.000000 5 H 2.131132 3.075149 1.086040 1.846305 0.000000 6 C 1.468391 2.166270 2.516996 3.491734 2.822987 7 H 2.166269 2.386950 3.424665 4.283725 3.876619 8 C 2.516996 3.424665 3.089538 4.171151 2.896741 9 H 2.822991 3.876623 2.896746 3.957593 2.334213 10 H 3.491734 4.283725 4.171151 5.249600 3.957588 11 C 3.944269 4.699549 3.899840 4.623944 3.567481 12 H 4.622105 5.498214 4.471195 5.255072 3.900047 13 H 3.914714 4.535639 4.226072 5.006003 4.099764 14 C 3.687871 4.347954 3.330749 3.793310 3.101434 15 H 3.418141 3.827896 3.194189 3.471341 3.320350 16 H 4.209174 4.929734 3.510455 3.819218 3.068940 6 7 8 9 10 6 C 0.000000 7 H 1.089839 0.000000 8 C 1.341125 2.086566 0.000000 9 H 2.131134 3.075150 1.086041 0.000000 10 H 2.117485 2.412419 1.086122 1.846304 0.000000 11 C 3.687986 4.348022 3.330804 3.101572 3.793253 12 H 4.209522 4.930148 3.510830 3.069229 3.819656 13 H 3.418296 3.828019 3.193990 3.320192 3.470850 14 C 3.944040 4.699139 3.899797 3.567763 4.623797 15 H 3.914213 4.534825 4.225759 4.099892 5.005487 16 H 4.621893 5.497836 4.471347 3.900556 5.255231 11 12 13 14 15 11 C 0.000000 12 H 1.087905 0.000000 13 H 1.086329 1.846334 0.000000 14 C 1.331757 2.118657 2.116678 0.000000 15 H 2.116679 3.091780 2.478090 1.086329 0.000000 16 H 2.118657 2.481812 3.091779 1.087904 1.846332 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): 3.9473445 2.0924673 1.5474103 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 204.8905045762 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.82D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000405 0.000000 -0.000042 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.572447554 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D-01 1.68D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.36D-02 4.51D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.74D-05 2.53D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D-07 4.92D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.54D-11 1.38D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.47D-14 2.99D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 244 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 0.000788122 0.000004285 0.000126742 2 1 0.000081210 -0.000001583 0.000027328 3 6 0.000626794 0.000010213 0.000010548 4 1 0.000058548 0.000000400 0.000004656 5 1 0.000037509 0.000004512 -0.000018808 6 6 0.000787762 -0.000005373 0.000126330 7 1 0.000081092 0.000001458 0.000027141 8 6 0.000627554 -0.000011324 0.000010754 9 1 0.000037671 -0.000004564 -0.000018592 10 1 0.000058549 -0.000000510 0.000004596 11 6 -0.001362152 -0.000076813 -0.000132407 12 1 -0.000157994 0.000036710 -0.000131054 13 1 -0.000072318 0.000038643 0.000113025 14 6 -0.001361922 0.000078940 -0.000132359 15 1 -0.000072374 -0.000038463 0.000113089 16 1 -0.000158050 -0.000036532 -0.000130989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001362152 RMS 0.000352653 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 = 0.000000095 at pt 41 Maximum DWI gradient std dev = 0.036467946 at pt 17 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 = 0.28665 NET REACTION COORDINATE UP TO THIS POINT = 8.02637 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484139 0.733270 -0.256304 2 1 0 2.061358 1.191981 -1.058896 3 6 0 0.857878 1.544373 0.608770 4 1 0 0.925309 2.624331 0.514998 5 1 0 0.264101 1.167259 1.436299 6 6 0 1.483026 -0.735390 -0.256317 7 1 0 2.059411 -1.194961 -1.059016 8 6 0 0.855699 -1.545560 0.608860 9 1 0 0.262680 -1.167565 1.436531 10 1 0 0.921461 -2.625616 0.515043 11 6 0 -2.237934 -0.664296 -0.365858 12 1 0 -2.687722 -1.238549 0.441354 13 1 0 -1.788038 -1.238010 -1.171274 14 6 0 -2.236795 0.667455 -0.366313 15 1 0 -1.785916 1.239850 -1.172119 16 1 0 -2.685604 1.243029 0.440502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089840 0.000000 3 C 1.341061 2.086542 0.000000 4 H 2.117383 2.412338 1.086117 0.000000 5 H 2.131137 3.075182 1.086090 1.846362 0.000000 6 C 1.468660 2.166417 2.517242 3.491948 2.823261 7 H 2.166416 2.386943 3.424784 4.283772 3.876831 8 C 2.517242 3.424785 3.089934 4.171528 2.897245 9 H 2.823265 3.876836 2.897250 3.958128 2.334824 10 H 3.491948 4.283772 4.171528 5.249949 3.958123 11 C 3.977313 4.733918 3.925833 4.647265 3.586438 12 H 4.666821 5.541840 4.510428 5.289731 3.935871 13 H 3.928136 4.553607 4.232149 5.012329 4.098296 14 C 3.723142 4.385080 3.361067 3.821646 3.123091 15 H 3.433453 3.849238 3.202178 3.480502 3.318386 16 H 4.258186 4.978398 3.560251 3.866812 3.114179 6 7 8 9 10 6 C 0.000000 7 H 1.089840 0.000000 8 C 1.341061 2.086540 0.000000 9 H 2.131139 3.075183 1.086090 0.000000 10 H 2.117382 2.412337 1.086116 1.846360 0.000000 11 C 3.723251 4.385117 3.361141 3.123293 3.821588 12 H 4.258527 4.978784 3.560639 3.114529 3.867245 13 H 3.433603 3.849327 3.202001 3.318291 3.480014 14 C 3.977077 4.733479 3.925802 3.586771 4.647116 15 H 3.927626 4.552762 4.231846 4.098469 5.011809 16 H 4.666602 5.541437 4.510588 3.936422 5.289886 11 12 13 14 15 11 C 0.000000 12 H 1.087964 0.000000 13 H 1.086393 1.846619 0.000000 14 C 1.331751 2.118611 2.116635 0.000000 15 H 2.116636 3.091765 2.477861 1.086393 0.000000 16 H 2.118611 2.481579 3.091764 1.087964 1.846617 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): 3.9508240 2.0561858 1.5267604 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 204.3660487281 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.83D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000417 0.000000 -0.000044 Rot= 1.000000 0.000000 0.000148 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.572657997 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D-01 1.69D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.36D-02 4.51D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.80D-05 2.54D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-07 4.93D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.56D-11 1.39D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.47D-14 2.97D-08. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 243 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 0.000724379 0.000005119 0.000119533 2 1 0.000075481 -0.000001993 0.000028759 3 6 0.000539329 0.000006004 -0.000014145 4 1 0.000050353 0.000000238 0.000002423 5 1 0.000030661 0.000004630 -0.000022827 6 6 0.000723885 -0.000006094 0.000119028 7 1 0.000075349 0.000001862 0.000028516 8 6 0.000540109 -0.000007002 -0.000013927 9 1 0.000030826 -0.000004653 -0.000022548 10 1 0.000050337 -0.000000341 0.000002345 11 6 -0.001214874 -0.000100082 -0.000100864 12 1 -0.000132368 0.000047949 -0.000154238 13 1 -0.000073151 0.000050040 0.000141454 14 6 -0.001214637 0.000101991 -0.000100859 15 1 -0.000073230 -0.000049840 0.000141523 16 1 -0.000132448 -0.000047829 -0.000154174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214874 RMS 0.000316766 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 = 0.000000102 at pt 47 Maximum DWI gradient std dev = 0.053020561 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 = 0.28664 NET REACTION COORDINATE UP TO THIS POINT = 8.31301 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.497318 0.733387 -0.254071 2 1 0 2.078884 1.191971 -1.053594 3 6 0 0.867488 1.544542 0.608272 4 1 0 0.936086 2.624478 0.515150 5 1 0 0.268780 1.167534 1.432350 6 6 0 1.496195 -0.735525 -0.254095 7 1 0 2.076889 -1.194972 -1.053755 8 6 0 0.865324 -1.545745 0.608366 9 1 0 0.267421 -1.167853 1.432625 10 1 0 0.932229 -2.625781 0.515179 11 6 0 -2.259843 -0.664279 -0.367465 12 1 0 -2.728965 -1.238408 0.428849 13 1 0 -1.790290 -1.237875 -1.161763 14 6 0 -2.258704 0.667472 -0.367919 15 1 0 -1.788167 1.239725 -1.162604 16 1 0 -2.726846 1.242947 0.428001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089842 0.000000 3 C 1.341005 2.086525 0.000000 4 H 2.117288 2.412265 1.086112 0.000000 5 H 2.131151 3.075222 1.086136 1.846412 0.000000 6 C 1.468913 2.166557 2.517470 3.492145 2.823522 7 H 2.166556 2.386944 3.424897 4.283818 3.877036 8 C 2.517470 3.424898 3.090287 4.171864 2.897705 9 H 2.823527 3.877042 2.897710 3.958616 2.335387 10 H 3.492146 4.283818 4.171864 5.250260 3.958612 11 C 4.010310 4.768751 3.951095 4.669999 3.603998 12 H 4.713367 5.587468 4.550987 5.325592 3.972663 13 H 3.939308 4.570160 4.235405 5.016267 4.093310 14 C 3.758325 4.422659 3.390468 3.849202 3.143120 15 H 3.446189 3.868881 3.206465 3.486251 3.312103 16 H 4.309111 5.029191 3.611467 3.915774 3.160408 6 7 8 9 10 6 C 0.000000 7 H 1.089841 0.000000 8 C 1.341004 2.086523 0.000000 9 H 2.131153 3.075223 1.086137 0.000000 10 H 2.117288 2.412264 1.086112 1.846410 0.000000 11 C 3.758424 4.422655 3.390561 3.143402 3.849140 12 H 4.309441 5.029537 3.611870 3.160835 3.916197 13 H 3.446331 3.868925 3.206311 3.312088 3.485761 14 C 4.010065 4.768274 3.951078 3.604398 4.669843 15 H 3.938785 4.569272 4.235114 4.093542 5.015740 16 H 4.713139 5.587031 4.551156 3.973268 5.325738 11 12 13 14 15 11 C 0.000000 12 H 1.088033 0.000000 13 H 1.086463 1.846932 0.000000 14 C 1.331751 2.118576 2.116589 0.000000 15 H 2.116590 3.091758 2.477601 1.086463 0.000000 16 H 2.118577 2.481356 3.091758 1.088033 1.846931 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): 3.9552518 2.0213395 1.5066469 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 203.8616924865 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.83D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000426 0.000000 -0.000044 Rot= 1.000000 0.000000 0.000167 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.572848479 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D-01 1.69D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.36D-02 4.53D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.85D-05 2.55D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-07 5.03D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.58D-11 1.41D-06. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.47D-14 2.94D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 242 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 0.000666608 0.000006421 0.000112982 2 1 0.000069858 -0.000002489 0.000030316 3 6 0.000464815 0.000002268 -0.000034715 4 1 0.000043460 0.000000116 0.000000636 5 1 0.000025363 0.000005005 -0.000026545 6 6 0.000665957 -0.000007285 0.000112360 7 1 0.000069713 0.000002345 0.000029995 8 6 0.000465643 -0.000003183 -0.000034464 9 1 0.000025524 -0.000004994 -0.000026174 10 1 0.000043427 -0.000000215 0.000000537 11 6 -0.001086193 -0.000129010 -0.000074331 12 1 -0.000103542 0.000061898 -0.000183038 13 1 -0.000080485 0.000064265 0.000174856 14 6 -0.001085910 0.000130731 -0.000074378 15 1 -0.000080592 -0.000064034 0.000174933 16 1 -0.000103646 -0.000061840 -0.000182970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086193 RMS 0.000286829 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 = 0.000000131 at pt 13 Maximum DWI gradient std dev = 0.076088872 at pt 143 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 = 0.28664 NET REACTION COORDINATE UP TO THIS POINT = 8.59965 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510650 0.733496 -0.251766 2 1 0 2.097063 1.191961 -1.047809 3 6 0 0.876592 1.544697 0.607354 4 1 0 0.946347 2.624612 0.514896 5 1 0 0.272465 1.167803 1.427577 6 6 0 1.509511 -0.735654 -0.251804 7 1 0 2.095002 -1.194986 -1.048026 8 6 0 0.874445 -1.545917 0.607456 9 1 0 0.271185 -1.168134 1.427909 10 1 0 0.942475 -2.625934 0.514904 11 6 0 -2.281385 -0.664264 -0.368720 12 1 0 -2.772037 -1.238272 0.414710 13 1 0 -1.790008 -1.237723 -1.149915 14 6 0 -2.280244 0.667492 -0.369173 15 1 0 -1.787881 1.239579 -1.150753 16 1 0 -2.769914 1.242873 0.413864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089842 0.000000 3 C 1.340956 2.086513 0.000000 4 H 2.117199 2.412196 1.086108 0.000000 5 H 2.131178 3.075270 1.086180 1.846456 0.000000 6 C 1.469150 2.166689 2.517685 3.492330 2.823783 7 H 2.166689 2.386947 3.425006 4.283861 3.877244 8 C 2.517686 3.425007 3.090615 4.172176 2.898147 9 H 2.823788 3.877249 2.898151 3.959086 2.335937 10 H 3.492331 4.283862 4.172176 5.250548 3.959081 11 C 4.043134 4.803909 3.975556 4.692093 3.620124 12 H 4.761666 5.634992 4.592877 5.362676 4.010497 13 H 3.948002 4.585097 4.235636 5.017656 4.084582 14 C 3.793285 4.460542 3.418875 3.875924 3.161478 15 H 3.456096 3.886600 3.206782 3.488367 3.301206 16 H 4.361852 5.081983 3.664088 3.966107 3.207697 6 7 8 9 10 6 C 0.000000 7 H 1.089842 0.000000 8 C 1.340955 2.086512 0.000000 9 H 2.131179 3.075270 1.086180 0.000000 10 H 2.117199 2.412194 1.086108 1.846454 0.000000 11 C 3.793369 4.460480 3.418990 3.161862 3.875849 12 H 4.362169 5.082277 3.664509 3.208222 3.966515 13 H 3.456226 3.886581 3.206656 3.301293 3.487866 14 C 4.042874 4.803378 3.975556 3.620610 4.691925 15 H 3.947460 4.584150 4.235359 4.084891 5.017115 16 H 4.761424 5.634509 4.593058 4.011175 5.362808 11 12 13 14 15 11 C 0.000000 12 H 1.088112 0.000000 13 H 1.086541 1.847277 0.000000 14 C 1.331757 2.118554 2.116538 0.000000 15 H 2.116539 3.091761 2.477303 1.086541 0.000000 16 H 2.118554 2.481147 3.091760 1.088112 1.847276 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): 3.9606409 1.9879723 1.4871120 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 203.3787393310 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.84D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000432 0.000000 -0.000044 Rot= 1.000000 0.000000 0.000187 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.573022029 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D-01 1.70D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.36D-02 4.54D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.89D-05 2.56D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-07 5.11D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.60D-11 1.42D-06. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.48D-14 2.91D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 242 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 0.000614118 0.000008081 0.000107014 2 1 0.000064299 -0.000003048 0.000031897 3 6 0.000401927 -0.000000983 -0.000051448 4 1 0.000037678 0.000000028 -0.000000775 5 1 0.000021511 0.000005475 -0.000029969 6 6 0.000613266 -0.000008847 0.000106263 7 1 0.000064147 0.000002884 0.000031466 8 6 0.000402835 0.000000129 -0.000051154 9 1 0.000021668 -0.000005427 -0.000029476 10 1 0.000037626 -0.000000113 -0.000000901 11 6 -0.000973889 -0.000164288 -0.000052325 12 1 -0.000070537 0.000078805 -0.000217488 13 1 -0.000095164 0.000081476 0.000213326 14 6 -0.000973516 0.000165864 -0.000052432 15 1 -0.000095309 -0.000081212 0.000213419 16 1 -0.000070659 -0.000078823 -0.000217418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000973889 RMS 0.000262863 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 = 0.000000209 at pt 11 Maximum DWI gradient std dev = 0.106938665 at pt 142 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 = 0.28663 NET REACTION COORDINATE UP TO THIS POINT = 8.88628 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.524052 0.733599 -0.249404 2 1 0 2.115757 1.191950 -1.041589 3 6 0 0.885189 1.544846 0.606038 4 1 0 0.956102 2.624742 0.514260 5 1 0 0.275213 1.168078 1.422035 6 6 0 1.522891 -0.735776 -0.249462 7 1 0 2.113606 -1.194998 -1.041880 8 6 0 0.883062 -1.546082 0.606149 9 1 0 0.274037 -1.168419 1.422443 10 1 0 0.952206 -2.626081 0.514238 11 6 0 -2.302483 -0.664252 -0.369629 12 1 0 -2.816889 -1.238140 0.398631 13 1 0 -1.787086 -1.237553 -1.135433 14 6 0 -2.301340 0.667514 -0.370082 15 1 0 -1.784954 1.239410 -1.136271 16 1 0 -2.814762 1.242806 0.397786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089842 0.000000 3 C 1.340914 2.086506 0.000000 4 H 2.117114 2.412127 1.086106 0.000000 5 H 2.131215 3.075323 1.086221 1.846493 0.000000 6 C 1.469375 2.166813 2.517892 3.492506 2.824050 7 H 2.166813 2.386949 3.425111 4.283900 3.877459 8 C 2.517893 3.425112 3.090929 4.172475 2.898588 9 H 2.824055 3.877464 2.898592 3.959556 2.336497 10 H 3.492507 4.283901 4.172475 5.250824 3.959552 11 C 4.075636 4.839200 3.999162 4.713504 3.634832 12 H 4.811597 5.684238 4.636098 5.400989 4.049485 13 H 3.954001 4.598203 4.232673 5.016362 4.071950 14 C 3.827865 4.498521 3.446228 3.901760 3.178187 15 H 3.462932 3.902148 3.202904 3.486658 3.285468 16 H 4.416271 5.136574 3.718095 4.017801 3.256165 6 7 8 9 10 6 C 0.000000 7 H 1.089842 0.000000 8 C 1.340913 2.086504 0.000000 9 H 2.131217 3.075323 1.086222 0.000000 10 H 2.117114 2.412126 1.086106 1.846490 0.000000 11 C 3.827930 4.498383 3.446370 3.178705 3.901665 12 H 4.416569 5.136800 3.718539 3.256819 4.018186 13 H 3.463044 3.902045 3.202810 3.285687 3.486136 14 C 4.075355 4.838596 3.999181 3.635431 4.713316 15 H 3.953432 4.597175 4.232411 4.072358 5.015799 16 H 4.811335 5.683690 4.636293 4.050260 5.401101 11 12 13 14 15 11 C 0.000000 12 H 1.088202 0.000000 13 H 1.086630 1.847660 0.000000 14 C 1.331766 2.118543 2.116483 0.000000 15 H 2.116484 3.091774 2.476964 1.086630 0.000000 16 H 2.118543 2.480947 3.091773 1.088202 1.847659 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): 3.9669847 1.9561237 1.4681999 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 202.9184406949 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.84D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000435 0.000000 -0.000043 Rot= 1.000000 0.000000 0.000207 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.573181369 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D-01 1.70D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.36D-02 4.56D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.94D-05 2.57D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-07 5.18D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.62D-11 1.44D-06. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.48D-14 2.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 242 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 0.000566272 0.000009942 0.000101440 2 1 0.000058828 -0.000003610 0.000033284 3 6 0.000349688 -0.000003851 -0.000064443 4 1 0.000032871 -0.000000045 -0.000001837 5 1 0.000018907 0.000005894 -0.000033015 6 6 0.000565208 -0.000010565 0.000100479 7 1 0.000058668 0.000003410 0.000032710 8 6 0.000350695 0.000003011 -0.000064080 9 1 0.000019040 -0.000005794 -0.000032343 10 1 0.000032797 -0.000000053 -0.000001998 11 6 -0.000876419 -0.000206484 -0.000034489 12 1 -0.000031810 0.000099106 -0.000257901 13 1 -0.000118328 0.000102071 0.000257297 14 6 -0.000875928 0.000207915 -0.000034682 15 1 -0.000118519 -0.000101747 0.000257398 16 1 -0.000031971 -0.000099199 -0.000257819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876419 RMS 0.000245290 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 = 0.000000297 at pt 15 Maximum DWI gradient std dev = 0.146833822 at pt 187 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 = 0.28663 NET REACTION COORDINATE UP TO THIS POINT = 9.17291 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537428 0.733696 -0.247012 2 1 0 2.134773 1.191936 -1.035015 3 6 0 0.893298 1.544992 0.604368 4 1 0 0.965373 2.624868 0.513288 5 1 0 0.277137 1.168359 1.415820 6 6 0 1.536238 -0.735893 -0.247096 7 1 0 2.132501 -1.195009 -1.035407 8 6 0 0.891195 -1.546243 0.604492 9 1 0 0.276096 -1.168710 1.416332 10 1 0 0.961439 -2.626224 0.513227 11 6 0 -2.323066 -0.664242 -0.370212 12 1 0 -2.863408 -1.238006 0.380277 13 1 0 -1.781491 -1.237367 -1.118013 14 6 0 -2.321920 0.667537 -0.370666 15 1 0 -1.779353 1.239221 -1.118852 16 1 0 -2.861276 1.242742 0.379429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089841 0.000000 3 C 1.340877 2.086501 0.000000 4 H 2.117034 2.412060 1.086105 0.000000 5 H 2.131262 3.075380 1.086260 1.846524 0.000000 6 C 1.469589 2.166930 2.518094 3.492675 2.824323 7 H 2.166929 2.386946 3.425214 4.283935 3.877679 8 C 2.518094 3.425214 3.091235 4.172767 2.899031 9 H 2.824327 3.877684 2.899034 3.960028 2.337069 10 H 3.492677 4.283936 4.172767 5.251093 3.960025 11 C 4.107655 4.874391 4.021879 4.734199 3.648204 12 H 4.862969 5.734936 4.680612 5.440501 4.089739 13 H 3.957140 4.609287 4.226418 5.012311 4.055339 14 C 3.861896 4.536350 3.472498 3.926680 3.193345 15 H 3.466512 3.915310 3.194690 3.481008 3.264772 16 H 4.472154 5.192663 3.773431 4.070802 3.305946 6 7 8 9 10 6 C 0.000000 7 H 1.089840 0.000000 8 C 1.340877 2.086498 0.000000 9 H 2.131263 3.075379 1.086261 0.000000 10 H 2.117035 2.412059 1.086104 1.846522 0.000000 11 C 3.861932 4.536108 3.472671 3.194037 3.926552 12 H 4.472427 5.192796 3.773901 3.306766 4.071153 13 H 3.466597 3.915093 3.194632 3.265162 3.480450 14 C 4.107343 4.873688 4.021923 3.648953 4.733981 15 H 3.956536 4.608150 4.226175 4.055881 5.011715 16 H 4.862680 5.734301 4.680826 4.090645 5.440584 11 12 13 14 15 11 C 0.000000 12 H 1.088305 0.000000 13 H 1.086731 1.848085 0.000000 14 C 1.331780 2.118542 2.116424 0.000000 15 H 2.116426 3.091799 2.476589 1.086731 0.000000 16 H 2.118542 2.480750 3.091798 1.088305 1.848084 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): 3.9742540 1.9258195 1.4499528 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 202.4818833189 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.85D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000434 0.000000 -0.000041 Rot= 1.000000 0.000000 0.000228 0.000000 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.573328965 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D-01 1.71D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.36D-02 4.57D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.99D-05 2.58D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.16D-07 5.22D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.64D-11 1.47D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.49D-14 2.85D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 243 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 0.000522928 0.000011726 0.000095870 2 1 0.000053557 -0.000004106 0.000034250 3 6 0.000307120 -0.000006262 -0.000073811 4 1 0.000028927 -0.000000115 -0.000002567 5 1 0.000017241 0.000006150 -0.000035377 6 6 0.000521575 -0.000012202 0.000094650 7 1 0.000053396 0.000003857 0.000033483 8 6 0.000308280 0.000005403 -0.000073367 9 1 0.000017343 -0.000005983 -0.000034465 10 1 0.000028828 0.000000006 -0.000002778 11 6 -0.000792664 -0.000256405 -0.000020429 12 1 0.000014196 0.000122981 -0.000303794 13 1 -0.000151181 0.000126360 0.000306343 14 6 -0.000792109 0.000257714 -0.000020731 15 1 -0.000151428 -0.000125940 0.000306435 16 1 0.000013990 -0.000123184 -0.000303714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792664 RMS 0.000234804 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 = 0.000000421 at pt 15 Maximum DWI gradient std dev = 0.196039403 at pt 184 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 = 0.28663 NET REACTION COORDINATE UP TO THIS POINT = 9.45953 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550682 0.733790 -0.244620 2 1 0 2.153898 1.191922 -1.028196 3 6 0 0.900960 1.545132 0.602406 4 1 0 0.974196 2.624990 0.512048 5 1 0 0.278401 1.168636 1.409074 6 6 0 1.549450 -0.736005 -0.244740 7 1 0 2.151462 -1.195019 -1.028725 8 6 0 0.898888 -1.546398 0.602547 9 1 0 0.277540 -1.168996 1.409727 10 1 0 0.970208 -2.626362 0.511933 11 6 0 -2.343085 -0.664233 -0.370502 12 1 0 -2.911335 -1.237871 0.359352 13 1 0 -1.773378 -1.237166 -1.097418 14 6 0 -2.341939 0.667562 -0.370961 15 1 0 -1.771241 1.239014 -1.098265 16 1 0 -2.909202 1.242680 0.358495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089837 0.000000 3 C 1.340846 2.086498 0.000000 4 H 2.116960 2.411998 1.086104 0.000000 5 H 2.131313 3.075437 1.086298 1.846552 0.000000 6 C 1.469795 2.167040 2.518289 3.492840 2.824592 7 H 2.167040 2.386943 3.425313 4.283971 3.877897 8 C 2.518290 3.425313 3.091531 4.173049 2.899465 9 H 2.824597 3.877901 2.899467 3.960490 2.337632 10 H 3.492842 4.283972 4.173050 5.251354 3.960488 11 C 4.139050 4.909249 4.043720 4.754181 3.660394 12 H 4.915468 5.786688 4.726286 5.481091 4.131296 13 H 3.957437 4.618307 4.216951 5.005576 4.034871 14 C 3.895234 4.573779 3.497709 3.950693 3.207145 15 H 3.466862 3.926046 3.182240 3.471521 3.239249 16 H 4.529159 5.249806 3.829923 4.124941 3.357084 6 7 8 9 10 6 C 0.000000 7 H 1.089836 0.000000 8 C 1.340845 2.086494 0.000000 9 H 2.131313 3.075435 1.086298 0.000000 10 H 2.116961 2.411997 1.086103 1.846548 0.000000 11 C 3.895228 4.573395 3.497917 3.208064 3.950513 12 H 4.529393 5.249809 3.830421 3.358118 4.125235 13 H 3.466902 3.925667 3.182218 3.239859 3.470899 14 C 4.138701 4.908412 4.043797 3.661347 4.753920 15 H 3.956791 4.617028 4.216737 4.035597 5.004939 16 H 4.915147 5.785938 4.726528 4.132384 5.481137 11 12 13 14 15 11 C 0.000000 12 H 1.088418 0.000000 13 H 1.086842 1.848547 0.000000 14 C 1.331796 2.118548 2.116363 0.000000 15 H 2.116364 3.091832 2.476182 1.086842 0.000000 16 H 2.118548 2.480553 3.091831 1.088418 1.848546 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): 3.9823859 1.8970442 1.4323953 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 202.0694581048 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.85D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000430 0.000000 -0.000037 Rot= 1.000000 0.000000 0.000246 0.000000 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.573466982 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D-01 1.71D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.37D-02 4.59D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.00D-04 2.59D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.16D-07 5.24D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.67D-11 1.51D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.50D-14 2.83D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 243 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 0.000483958 0.000013043 0.000090054 2 1 0.000048646 -0.000004469 0.000034581 3 6 0.000273228 -0.000008170 -0.000079739 4 1 0.000025748 -0.000000185 -0.000003001 5 1 0.000016325 0.000006260 -0.000036673 6 6 0.000482208 -0.000013349 0.000088484 7 1 0.000048484 0.000004150 0.000033550 8 6 0.000274620 0.000007249 -0.000079180 9 1 0.000016387 -0.000006003 -0.000035440 10 1 0.000025618 0.000000058 -0.000003279 11 6 -0.000721331 -0.000312043 -0.000009611 12 1 0.000067767 0.000149493 -0.000352188 13 1 -0.000194022 0.000153656 0.000357290 14 6 -0.000720843 0.000313250 -0.000010021 15 1 -0.000194317 -0.000153070 0.000357321 16 1 0.000067524 -0.000149870 -0.000352148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721331 RMS 0.000231520 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 = 0.000000562 at pt 15 Maximum DWI gradient std dev = 0.252844809 at pt 181 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 = 0.28663 NET REACTION COORDINATE UP TO THIS POINT = 9.74616 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.563739 0.733879 -0.242260 2 1 0 2.172914 1.191909 -1.021264 3 6 0 0.908260 1.545264 0.600233 4 1 0 0.982642 2.625105 0.510621 5 1 0 0.279237 1.168898 1.401981 6 6 0 1.562450 -0.736114 -0.242430 7 1 0 2.170252 -1.195031 -1.021981 8 6 0 0.906226 -1.546545 0.600398 9 1 0 0.278620 -1.169267 1.402828 10 1 0 0.978577 -2.626495 0.510432 11 6 0 -2.362551 -0.664226 -0.370547 12 1 0 -2.960195 -1.237741 0.335710 13 1 0 -1.763241 -1.236944 -1.073609 14 6 0 -2.361410 0.667588 -0.371016 15 1 0 -1.761115 1.238785 -1.074474 16 1 0 -2.958072 1.242622 0.334836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089831 0.000000 3 C 1.340818 2.086495 0.000000 4 H 2.116894 2.411943 1.086103 0.000000 5 H 2.131364 3.075493 1.086333 1.846575 0.000000 6 C 1.469994 2.167146 2.518478 3.493001 2.824852 7 H 2.167145 2.386942 3.425408 4.284009 3.878104 8 C 2.518478 3.425408 3.091810 4.173316 2.899876 9 H 2.824856 3.878108 2.899877 3.960927 2.338166 10 H 3.493003 4.284010 4.173318 5.251602 3.960927 11 C 4.169761 4.943592 4.064784 4.773518 3.671681 12 H 4.968633 5.838954 4.772843 5.522512 4.174059 13 H 3.955260 4.625514 4.204681 4.996507 4.011027 14 C 3.927819 4.610621 3.521985 3.973895 3.219914 15 H 3.464414 3.934668 3.166092 3.458701 3.209478 16 H 4.586789 5.307410 3.887230 4.179879 3.409459 6 7 8 9 10 6 C 0.000000 7 H 1.089830 0.000000 8 C 1.340816 2.086490 0.000000 9 H 2.131364 3.075489 1.086333 0.000000 10 H 2.116896 2.411943 1.086103 1.846570 0.000000 11 C 3.927749 4.610035 3.522232 3.221135 3.973633 12 H 4.586959 5.307225 3.887754 3.410770 4.180083 13 H 3.464378 3.934055 3.166103 3.210376 3.457977 14 C 4.169363 4.942577 4.064907 3.672917 4.773200 15 H 3.954568 4.624053 4.204518 4.012014 4.995821 16 H 4.968275 5.838050 4.773131 4.175404 5.522509 11 12 13 14 15 11 C 0.000000 12 H 1.088530 0.000000 13 H 1.086956 1.849021 0.000000 14 C 1.331815 2.118557 2.116290 0.000000 15 H 2.116291 3.091858 2.475730 1.086956 0.000000 16 H 2.118557 2.480364 3.091858 1.088530 1.849020 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): 3.9912566 1.8696950 1.4155082 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 201.6799062279 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.85D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000423 0.000000 -0.000033 Rot= 1.000000 -0.000001 0.000260 0.000000 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.573597120 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D-01 1.72D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.37D-02 4.60D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D-04 2.60D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.17D-07 5.22D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.71D-11 1.55D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.52D-14 2.83D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 244 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 0.000448735 0.000013604 0.000083812 2 1 0.000044186 -0.000004643 0.000034055 3 6 0.000247303 -0.000009403 -0.000082164 4 1 0.000023262 -0.000000243 -0.000003178 5 1 0.000015992 0.000006238 -0.000036569 6 6 0.000446446 -0.000013702 0.000081749 7 1 0.000044018 0.000004228 0.000032660 8 6 0.000249042 0.000008366 -0.000081428 9 1 0.000016011 -0.000005862 -0.000034902 10 1 0.000023091 0.000000091 -0.000003549 11 6 -0.000660982 -0.000367504 -0.000001396 12 1 0.000126203 0.000175951 -0.000396643 13 1 -0.000244117 0.000181105 0.000403125 14 6 -0.000660736 0.000368613 -0.000001878 15 1 -0.000244413 -0.000180261 0.000403016 16 1 0.000125958 -0.000176578 -0.000396709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660982 RMS 0.000233830 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 = 0.000000706 at pt 17 Maximum DWI gradient std dev = 0.312946509 at pt 177 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 = 0.28663 NET REACTION COORDINATE UP TO THIS POINT = 10.03279 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576556 0.733965 -0.239965 2 1 0 2.191617 1.191898 -1.014374 3 6 0 0.915331 1.545388 0.597949 4 1 0 0.990832 2.625214 0.509099 5 1 0 0.279953 1.169144 1.394775 6 6 0 1.575187 -0.736219 -0.240204 7 1 0 2.188641 -1.195045 -1.015356 8 6 0 0.913348 -1.546685 0.598148 9 1 0 0.279673 -1.169522 1.395895 10 1 0 0.986657 -2.626621 0.508807 11 6 0 -2.381552 -0.664219 -0.370414 12 1 0 -3.009380 -1.237624 0.309400 13 1 0 -1.751887 -1.236690 -1.046798 14 6 0 -2.380425 0.667614 -0.370899 15 1 0 -1.749792 1.238528 -1.047696 16 1 0 -3.007284 1.242575 0.308496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089822 0.000000 3 C 1.340793 2.086492 0.000000 4 H 2.116835 2.411897 1.086103 0.000000 5 H 2.131416 3.075545 1.086368 1.846594 0.000000 6 C 1.470185 2.167248 2.518658 3.493159 2.825101 7 H 2.167247 2.386945 3.425499 4.284050 3.878300 8 C 2.518659 3.425498 3.092073 4.173568 2.900263 9 H 2.825103 3.878303 2.900261 3.961335 2.338667 10 H 3.493161 4.284051 4.173570 5.251836 3.961338 11 C 4.199828 4.977322 4.085282 4.792378 3.682489 12 H 5.021929 5.891122 4.819934 5.564449 4.217853 13 H 3.951328 4.631449 4.190371 4.985743 3.984683 14 C 3.959702 4.646774 3.545583 3.996495 3.232143 15 H 3.459999 3.941825 3.147251 3.443476 3.176529 16 H 4.644468 5.364805 3.944919 4.235194 3.462850 6 7 8 9 10 6 C 0.000000 7 H 1.089820 0.000000 8 C 1.340791 2.086485 0.000000 9 H 2.131414 3.075539 1.086368 0.000000 10 H 2.116838 2.411897 1.086102 1.846588 0.000000 11 C 3.959535 4.645900 3.545874 3.233774 3.996108 12 H 4.644537 5.364346 3.945464 3.464531 4.235255 13 H 3.459839 3.940874 3.147288 3.177814 3.442592 14 C 4.199368 4.976062 4.085475 3.684121 4.791983 15 H 3.950588 4.629749 4.190289 3.986046 4.985000 16 H 5.021528 5.890010 4.820293 4.219566 5.564384 11 12 13 14 15 11 C 0.000000 12 H 1.088627 0.000000 13 H 1.087059 1.849476 0.000000 14 C 1.331833 2.118566 2.116193 0.000000 15 H 2.116194 3.091860 2.475219 1.087058 0.000000 16 H 2.118567 2.480200 3.091861 1.088628 1.849475 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0006604 1.8435649 1.3992162 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 201.3097538268 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.85D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000416 0.000000 -0.000030 Rot= 1.000000 -0.000001 0.000265 0.000000 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.573720484 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D-01 1.72D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.37D-02 4.61D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D-04 2.62D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-07 5.21D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-11 1.60D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.54D-14 2.83D-08. InvSVY: IOpt=1 It= 1 EMax= 6.94D-16 Solved reduced A of dimension 244 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 0.000416207 0.000013207 0.000076961 2 1 0.000040187 -0.000004582 0.000032474 3 6 0.000228686 -0.000009751 -0.000080778 4 1 0.000021421 -0.000000279 -0.000003108 5 1 0.000015913 0.000006060 -0.000034962 6 6 0.000413164 -0.000013043 0.000074186 7 1 0.000039995 0.000004038 0.000030576 8 6 0.000230958 0.000008528 -0.000079762 9 1 0.000015898 -0.000005530 -0.000032691 10 1 0.000021193 0.000000091 -0.000003607 11 6 -0.000610694 -0.000415252 0.000004522 12 1 0.000184640 0.000199015 -0.000429958 13 1 -0.000295467 0.000204501 0.000436335 14 6 -0.000610917 0.000416277 0.000003989 15 1 -0.000295642 -0.000203319 0.000436026 16 1 0.000184458 -0.000199960 -0.000430204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610917 RMS 0.000238545 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 = 0.000000830 at pt 17 Maximum DWI gradient std dev = 0.371414681 at pt 174 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576256 0.733965 -0.240084 2 1 0 2.191100 1.191901 -1.014627 3 6 0 0.915234 1.545384 0.597966 4 1 0 0.990697 2.625211 0.509105 5 1 0 0.280098 1.169136 1.394943 6 6 0 1.574889 -0.736218 -0.240322 7 1 0 2.188132 -1.195047 -1.015606 8 6 0 0.913250 -1.546680 0.598166 9 1 0 0.279809 -1.169514 1.396060 10 1 0 0.986524 -2.626617 0.508815 11 6 0 -2.381175 -0.664220 -0.370321 12 1 0 -3.010014 -1.237618 0.307389 13 1 0 -1.750522 -1.236661 -1.044613 14 6 0 -2.380048 0.667614 -0.370806 15 1 0 -1.748426 1.238498 -1.045511 16 1 0 -3.007918 1.242568 0.306484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089796 0.000000 3 C 1.340776 2.086442 0.000000 4 H 2.116832 2.411868 1.086102 0.000000 5 H 2.131365 3.075464 1.086339 1.846568 0.000000 6 C 1.470183 2.167234 2.518646 3.493154 2.825058 7 H 2.167236 2.386949 3.425470 4.284036 3.878234 8 C 2.518646 3.425467 3.092064 4.173560 2.900240 9 H 2.825062 3.878237 2.900239 3.961311 2.338650 10 H 3.493156 4.284035 4.173562 5.251829 3.961313 11 C 4.199184 4.976546 4.084880 4.792000 3.682353 12 H 5.022025 5.890830 4.820488 5.564874 4.219014 13 H 3.949441 4.629816 4.188567 4.984212 3.982802 14 C 3.959019 4.645942 3.545121 3.996042 3.231992 15 H 3.457857 3.939923 3.144882 3.441307 3.174199 16 H 4.644574 5.364484 3.945603 4.235762 3.464273 6 7 8 9 10 6 C 0.000000 7 H 1.089796 0.000000 8 C 1.340775 2.086439 0.000000 9 H 2.131367 3.075465 1.086341 0.000000 10 H 2.116834 2.411869 1.086102 1.846565 0.000000 11 C 3.958854 4.645077 3.545410 3.233614 3.995657 12 H 4.644645 5.364033 3.946146 3.465946 4.235824 13 H 3.457700 3.938981 3.144918 3.175474 3.440427 14 C 4.198726 4.975293 4.085072 3.683978 4.791607 15 H 3.948703 4.628123 4.188485 3.984160 4.983472 16 H 5.021625 5.889722 4.820844 4.220719 5.564809 11 12 13 14 15 11 C 0.000000 12 H 1.087894 0.000000 13 H 1.086316 1.847764 0.000000 14 C 1.331835 2.118187 2.115794 0.000000 15 H 2.115796 3.090808 2.475160 1.086316 0.000000 16 H 2.118186 2.480187 3.090806 1.087894 1.847763 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0009319 1.8441456 1.3995220 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 201.3308896316 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.85D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= 0.000009 0.000000 0.000005 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.573722235 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 0.000418045 0.000002833 0.000073375 2 1 0.000051001 -0.000000045 0.000018737 3 6 0.000231981 0.000004053 -0.000075950 4 1 0.000022514 0.000000284 -0.000004284 5 1 0.000002371 0.000000680 -0.000019812 6 6 0.000414976 -0.000003411 0.000070631 7 1 0.000049976 -0.000000024 0.000017871 8 6 0.000233954 -0.000004578 -0.000074582 9 1 0.000003457 -0.000000703 -0.000018902 10 1 0.000022155 -0.000000352 -0.000004622 11 6 -0.000620903 -0.000000196 0.000007465 12 1 -0.000137215 0.000000507 -0.000079718 13 1 0.000033309 0.000000964 0.000081476 14 6 -0.000621509 0.000001241 0.000006776 15 1 0.000033213 -0.000000950 0.000081354 16 1 -0.000137324 -0.000000302 -0.000079814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621509 RMS 0.000165997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000138 Magnitude of corrector gradient = 0.0011513990 Magnitude of analytic gradient = 0.0011500577 Magnitude of difference = 0.0000049328 Angle between gradients (degrees)= 0.2364 Pt 36 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000817 at pt 87 Maximum DWI gradient std dev = 0.627957067 at pt 143 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 = 0.28663 NET REACTION COORDINATE UP TO THIS POINT = 10.31942 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.589106 0.734047 -0.237779 2 1 0 2.209813 1.191889 -1.007708 3 6 0 0.922338 1.545506 0.595659 4 1 0 0.998925 2.625318 0.507577 5 1 0 0.280888 1.169380 1.387708 6 6 0 1.587623 -0.736320 -0.238117 7 1 0 2.206388 -1.195058 -1.009071 8 6 0 0.920428 -1.546819 0.595909 9 1 0 0.281090 -1.169769 1.389224 10 1 0 0.994591 -2.626743 0.507138 11 6 0 -2.400225 -0.664211 -0.370159 12 1 0 -3.058308 -1.237527 0.280588 13 1 0 -1.740185 -1.236411 -1.017296 14 6 0 -2.399122 0.667638 -0.370670 15 1 0 -1.738137 1.238250 -1.018244 16 1 0 -3.056257 1.242545 0.279634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089810 0.000000 3 C 1.340770 2.086486 0.000000 4 H 2.116784 2.411858 1.086102 0.000000 5 H 2.131468 3.075593 1.086402 1.846609 0.000000 6 C 1.470368 2.167344 2.518832 3.493312 2.825341 7 H 2.167343 2.386950 3.425585 4.284094 3.878487 8 C 2.518833 3.425583 3.092326 4.173810 2.900637 9 H 2.825342 3.878489 2.900631 3.961726 2.339149 10 H 3.493316 4.284095 4.173813 5.252063 3.961732 11 C 4.229351 5.010392 4.105493 4.810992 3.693307 12 H 5.074866 5.942631 4.867246 5.606624 4.262528 13 H 3.946458 4.636725 4.174891 4.974024 3.956844 14 C 3.990993 4.682194 3.568828 4.018775 3.244393 15 H 3.454546 3.948236 3.126854 3.426894 3.141626 16 H 4.701668 5.421376 4.002609 4.290516 3.517061 6 7 8 9 10 6 C 0.000000 7 H 1.089808 0.000000 8 C 1.340768 2.086478 0.000000 9 H 2.131465 3.075586 1.086401 0.000000 10 H 2.116788 2.411858 1.086101 1.846600 0.000000 11 C 3.990684 4.680907 3.569176 3.246608 4.018203 12 H 4.701588 5.420521 4.003177 3.519267 4.290366 13 H 3.454203 3.946798 3.126923 3.143459 3.425773 14 C 4.228806 5.008784 4.105789 3.695514 4.810487 15 H 3.945656 4.634689 4.174933 3.958754 4.973204 16 H 5.074405 5.941220 4.867710 4.264778 5.606471 11 12 13 14 15 11 C 0.000000 12 H 1.088685 0.000000 13 H 1.087130 1.849852 0.000000 14 C 1.331850 2.118565 2.116064 0.000000 15 H 2.116065 3.091809 2.474662 1.087130 0.000000 16 H 2.118567 2.480072 3.091811 1.088687 1.849851 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0103361 1.8184043 1.3834173 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 200.9544858643 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.86D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000417 0.000000 -0.000032 Rot= 1.000000 -0.000001 0.000249 0.000000 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.573837766 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-01 1.72D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.37D-02 4.63D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D-04 2.63D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.19D-07 5.17D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.82D-11 1.64D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.56D-14 2.84D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 244 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 0.000385246 0.000011931 0.000069517 2 1 0.000036569 -0.000004320 0.000029959 3 6 0.000215855 -0.000009322 -0.000075724 4 1 0.000020136 -0.000000304 -0.000002797 5 1 0.000015898 0.000005825 -0.000032184 6 6 0.000381073 -0.000011440 0.000065698 7 1 0.000036326 0.000003596 0.000027331 8 6 0.000218983 0.000007802 -0.000074267 9 1 0.000015871 -0.000005092 -0.000029040 10 1 0.000019828 0.000000074 -0.000003483 11 6 -0.000569116 -0.000442996 0.000007774 12 1 0.000231260 0.000212719 -0.000440985 13 1 -0.000334631 0.000217475 0.000446520 14 6 -0.000569885 0.000444041 0.000007128 15 1 -0.000334635 -0.000215999 0.000446011 16 1 0.000231222 -0.000213992 -0.000441459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569885 RMS 0.000239893 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 = 0.000000943 at pt 20 Maximum DWI gradient std dev = 0.401461547 at pt 174 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.588754 0.734047 -0.237924 2 1 0 2.209213 1.191890 -1.008016 3 6 0 0.922222 1.545503 0.595679 4 1 0 0.998767 2.625316 0.507579 5 1 0 0.281046 1.169377 1.387913 6 6 0 1.587274 -0.736318 -0.238261 7 1 0 2.205802 -1.195059 -1.009373 8 6 0 0.920310 -1.546816 0.595928 9 1 0 0.281234 -1.169765 1.389421 10 1 0 0.994439 -2.626740 0.507142 11 6 0 -2.399780 -0.664212 -0.370043 12 1 0 -3.058887 -1.237519 0.278362 13 1 0 -1.738741 -1.236380 -1.014856 14 6 0 -2.398677 0.667639 -0.370554 15 1 0 -1.736691 1.238219 -1.015805 16 1 0 -3.056835 1.242535 0.277408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089786 0.000000 3 C 1.340754 2.086439 0.000000 4 H 2.116780 2.411829 1.086101 0.000000 5 H 2.131421 3.075518 1.086376 1.846583 0.000000 6 C 1.470366 2.167330 2.518821 3.493308 2.825304 7 H 2.167332 2.386952 3.425558 4.284080 3.878429 8 C 2.518821 3.425554 3.092320 4.173805 2.900620 9 H 2.825307 3.878431 2.900617 3.961709 2.339142 10 H 3.493312 4.284078 4.173808 5.252058 3.961715 11 C 4.228592 5.009486 4.105017 4.810545 3.693141 12 H 5.074859 5.942195 4.867765 5.607013 4.263732 13 H 3.944417 4.634963 4.172939 4.972369 3.954807 14 C 3.990188 4.681223 3.568280 4.018239 3.244204 15 H 3.452227 3.946184 3.124279 3.424539 3.139086 16 H 4.701662 5.420899 4.003247 4.291034 3.518526 6 7 8 9 10 6 C 0.000000 7 H 1.089786 0.000000 8 C 1.340753 2.086435 0.000000 9 H 2.131423 3.075518 1.086378 0.000000 10 H 2.116784 2.411831 1.086101 1.846579 0.000000 11 C 3.989884 4.679950 3.568626 3.246404 4.017673 12 H 4.701587 5.420057 4.003814 3.520718 4.290889 13 H 3.451889 3.944763 3.124347 3.140905 3.423427 14 C 4.228049 5.007889 4.105310 3.695333 4.810043 15 H 3.943617 4.632940 4.172979 3.956706 4.971553 16 H 5.074399 5.940793 4.868225 4.265967 5.606861 11 12 13 14 15 11 C 0.000000 12 H 1.087903 0.000000 13 H 1.086339 1.848027 0.000000 14 C 1.331851 2.118159 2.115639 0.000000 15 H 2.115641 3.090688 2.474599 1.086340 0.000000 16 H 2.118159 2.480055 3.090686 1.087903 1.848026 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0106095 1.8190704 1.3837738 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 200.9777824811 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.86D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= 0.000011 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.573839743 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 0.000387077 0.000002554 0.000066027 2 1 0.000046780 -0.000000047 0.000017024 3 6 0.000219590 0.000003753 -0.000070476 4 1 0.000021238 0.000000272 -0.000003920 5 1 0.000003120 0.000000666 -0.000018123 6 6 0.000382853 -0.000003099 0.000062264 7 1 0.000045374 -0.000000013 0.000015824 8 6 0.000222332 -0.000004299 -0.000068554 9 1 0.000004618 -0.000000696 -0.000016860 10 1 0.000020745 -0.000000340 -0.000004383 11 6 -0.000579253 -0.000000444 0.000009312 12 1 -0.000129011 0.000000585 -0.000083030 13 1 0.000031974 0.000001126 0.000084977 14 6 -0.000580114 0.000001475 0.000008289 15 1 0.000031837 -0.000001098 0.000084808 16 1 -0.000129159 -0.000000394 -0.000083181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580114 RMS 0.000155065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000189 Magnitude of corrector gradient = 0.0010762090 Magnitude of analytic gradient = 0.0010743236 Magnitude of difference = 0.0000063566 Angle between gradients (degrees)= 0.3235 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000921 at pt 96 Maximum DWI gradient std dev = 0.687764076 at pt 107 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 = 0.28662 NET REACTION COORDINATE UP TO THIS POINT = 10.60604 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.601346 0.734125 -0.235725 2 1 0 2.227334 1.191878 -1.001399 3 6 0 0.929400 1.545624 0.593470 4 1 0 1.007053 2.625421 0.506160 5 1 0 0.282281 1.169622 1.381001 6 6 0 1.599694 -0.736415 -0.236211 7 1 0 2.223244 -1.195067 -1.003330 8 6 0 0.927601 -1.546956 0.593797 9 1 0 0.283200 -1.170027 1.383109 10 1 0 1.002487 -2.626867 0.505502 11 6 0 -2.418649 -0.664200 -0.369862 12 1 0 -3.106663 -1.237443 0.249336 13 1 0 -1.728589 -1.236113 -0.985310 14 6 0 -2.417579 0.667663 -0.370414 15 1 0 -1.726604 1.237957 -0.986337 16 1 0 -3.104674 1.242527 0.248305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089796 0.000000 3 C 1.340749 2.086475 0.000000 4 H 2.116738 2.411818 1.086101 0.000000 5 H 2.131524 3.075639 1.086437 1.846617 0.000000 6 C 1.470541 2.167431 2.519002 3.493463 2.825585 7 H 2.167431 2.386949 3.425667 4.284135 3.878676 8 C 2.519002 3.425663 3.092581 4.174054 2.901021 9 H 2.825584 3.878676 2.901011 3.962124 2.339650 10 H 3.493468 4.284135 4.174059 5.252291 3.962137 11 C 4.258363 5.042720 4.125622 4.829539 3.704517 12 H 5.127154 5.993118 4.914641 5.648924 4.308082 13 H 3.941089 4.641630 4.158788 4.961821 3.928179 14 C 4.021730 4.716796 3.591957 4.040953 3.257094 15 H 3.448553 3.954236 3.105609 3.409616 3.105573 16 H 4.758085 5.476736 4.060143 4.345708 3.572084 6 7 8 9 10 6 C 0.000000 7 H 1.089792 0.000000 8 C 1.340746 2.086464 0.000000 9 H 2.131519 3.075628 1.086435 0.000000 10 H 2.116744 2.411819 1.086100 1.846606 0.000000 11 C 4.021213 4.714899 3.592392 3.260178 4.040111 12 H 4.757792 5.475297 4.060756 3.575075 4.345254 13 H 3.447944 3.952087 3.105728 3.108227 3.408151 14 C 4.257690 5.040593 4.126071 3.707581 4.828872 15 H 3.940190 4.639094 4.159011 3.930900 4.960886 16 H 5.126602 5.991257 4.915264 4.311136 5.648640 11 12 13 14 15 11 C 0.000000 12 H 1.088750 0.000000 13 H 1.087218 1.850254 0.000000 14 C 1.331863 2.118574 2.115932 0.000000 15 H 2.115932 3.091772 2.474071 1.087218 0.000000 16 H 2.118577 2.479971 3.091775 1.088752 1.850253 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0200254 1.7940543 1.3680531 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 200.6102296970 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.86D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000409 0.000000 -0.000030 Rot= 1.000000 -0.000001 0.000242 0.000000 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.573949053 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-01 1.73D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.37D-02 4.64D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D-04 2.65D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.21D-07 5.20D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.89D-11 1.69D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.58D-14 2.84D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 244 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 0.000355585 0.000009824 0.000061510 2 1 0.000033387 -0.000003876 0.000026595 3 6 0.000206857 -0.000007796 -0.000067465 4 1 0.000019235 -0.000000352 -0.000002262 5 1 0.000015702 0.000005428 -0.000028303 6 6 0.000349694 -0.000008872 0.000056023 7 1 0.000032990 0.000002905 0.000022918 8 6 0.000211327 0.000005808 -0.000065239 9 1 0.000015742 -0.000004424 -0.000023922 10 1 0.000018802 0.000000040 -0.000003226 11 6 -0.000532739 -0.000475208 0.000007843 12 1 0.000284598 0.000228359 -0.000450907 13 1 -0.000381045 0.000232676 0.000455960 14 6 -0.000534047 0.000476321 0.000006921 15 1 -0.000380849 -0.000230822 0.000455197 16 1 0.000284762 -0.000230012 -0.000451642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534047 RMS 0.000244409 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 = 0.000001033 at pt 20 Maximum DWI gradient std dev = 0.447127280 at pt 172 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.600938 0.734124 -0.235892 2 1 0 2.226653 1.191878 -1.001756 3 6 0 0.929255 1.545624 0.593494 4 1 0 1.006862 2.625421 0.506158 5 1 0 0.282438 1.169625 1.381242 6 6 0 1.599293 -0.736414 -0.236374 7 1 0 2.222586 -1.195067 -1.003674 8 6 0 0.927452 -1.546955 0.593819 9 1 0 0.283331 -1.170029 1.383336 10 1 0 1.002305 -2.626867 0.505506 11 6 0 -2.418125 -0.664201 -0.369732 12 1 0 -3.107182 -1.237436 0.246832 13 1 0 -1.727039 -1.236079 -0.982560 14 6 0 -2.417053 0.667663 -0.370283 15 1 0 -1.725051 1.237924 -0.983587 16 1 0 -3.105191 1.242517 0.245801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089774 0.000000 3 C 1.340735 2.086433 0.000000 4 H 2.116735 2.411792 1.086100 0.000000 5 H 2.131484 3.075573 1.086413 1.846593 0.000000 6 C 1.470539 2.167418 2.518993 3.493460 2.825557 7 H 2.167421 2.386950 3.425644 4.284123 3.878630 8 C 2.518993 3.425638 3.092580 4.174053 2.901014 9 H 2.825559 3.878630 2.901006 3.962118 2.339655 10 H 3.493464 4.284120 4.174058 5.252290 3.962130 11 C 4.257475 5.041671 4.125055 4.829010 3.704304 12 H 5.127033 5.992523 4.915121 5.649272 4.309333 13 H 3.938863 4.639722 4.156647 4.960008 3.925935 14 C 4.020788 4.715672 3.591304 4.040317 3.256848 15 H 3.446022 3.952014 3.102774 3.407028 3.102756 16 H 4.757955 5.476086 4.060728 4.346169 3.573593 6 7 8 9 10 6 C 0.000000 7 H 1.089774 0.000000 8 C 1.340734 2.086428 0.000000 9 H 2.131487 3.075573 1.086417 0.000000 10 H 2.116741 2.411796 1.086099 1.846587 0.000000 11 C 4.020279 4.713799 3.591736 3.259904 4.039485 12 H 4.757669 5.474668 4.061339 3.576557 4.345724 13 H 3.445423 3.949894 3.102891 3.105384 3.405576 14 C 4.256806 5.039564 4.125499 3.707340 4.828348 15 H 3.937969 4.637208 4.156866 3.928634 4.959081 16 H 5.126482 5.990677 4.915738 4.312359 5.648991 11 12 13 14 15 11 C 0.000000 12 H 1.087910 0.000000 13 H 1.086371 1.848297 0.000000 14 C 1.331865 2.118139 2.115476 0.000000 15 H 2.115479 3.090570 2.474004 1.086373 0.000000 16 H 2.118139 2.479953 3.090568 1.087911 1.848297 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0203049 1.7948181 1.3684668 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 200.6359965198 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.86D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= 0.000013 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.573951324 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 0.000357058 0.000002282 0.000058489 2 1 0.000042457 -0.000000057 0.000015111 3 6 0.000211301 0.000003656 -0.000062111 4 1 0.000020363 0.000000265 -0.000003316 5 1 0.000004364 0.000000674 -0.000016009 6 6 0.000351067 -0.000002800 0.000053150 7 1 0.000040464 0.000000007 0.000013391 8 6 0.000215279 -0.000004286 -0.000059317 9 1 0.000006503 -0.000000718 -0.000014200 10 1 0.000019673 -0.000000337 -0.000003973 11 6 -0.000542607 -0.000000793 0.000008626 12 1 -0.000119887 0.000000740 -0.000085562 13 1 0.000028966 0.000001350 0.000087329 14 6 -0.000543714 0.000001883 0.000007104 15 1 0.000028791 -0.000001309 0.000087079 16 1 -0.000120077 -0.000000557 -0.000085791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543714 RMS 0.000145138 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000266 Magnitude of corrector gradient = 0.0010081544 Magnitude of analytic gradient = 0.0010055475 Magnitude of difference = 0.0000083579 Angle between gradients (degrees)= 0.4519 Pt 38 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001042 at pt 102 Maximum DWI gradient std dev = 0.751981101 at pt 106 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 = 0.28659 NET REACTION COORDINATE UP TO THIS POINT = 10.89263 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.613258 0.734197 -0.233814 2 1 0 2.244077 1.191863 -0.995541 3 6 0 0.936627 1.545746 0.591483 4 1 0 1.015350 2.625527 0.504957 5 1 0 0.284319 1.169882 1.374838 6 6 0 1.611349 -0.736505 -0.234528 7 1 0 2.238966 -1.195069 -0.998350 8 6 0 0.935001 -1.547103 0.591930 9 1 0 0.286343 -1.170312 1.377863 10 1 0 1.010434 -2.627000 0.503965 11 6 0 -2.436915 -0.664184 -0.369604 12 1 0 -3.154065 -1.237372 0.215747 13 1 0 -1.717626 -1.235799 -0.951077 14 6 0 -2.435890 0.667689 -0.370221 15 1 0 -1.715727 1.237654 -0.952230 16 1 0 -3.152160 1.242529 0.214593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089780 0.000000 3 C 1.340730 2.086458 0.000000 4 H 2.116697 2.411775 1.086099 0.000000 5 H 2.131586 3.075684 1.086473 1.846619 0.000000 6 C 1.470704 2.167508 2.519170 3.493611 2.825841 7 H 2.167509 2.386939 3.425745 4.284171 3.878873 8 C 2.519170 3.425738 3.092850 4.174310 2.901437 9 H 2.825838 3.878871 2.901420 3.962551 2.340196 10 H 3.493618 4.284170 4.174317 5.252530 3.962572 11 C 4.286935 5.074288 4.145874 4.848216 3.716449 12 H 5.178471 6.042214 4.961924 5.691192 4.354406 13 H 3.935751 4.646570 4.142649 4.949650 3.899354 14 C 4.051991 4.750566 3.615209 4.063266 3.270622 15 H 3.442635 3.960306 3.084308 3.392399 3.069206 16 H 4.813386 5.530495 4.117301 4.400584 3.627787 6 7 8 9 10 6 C 0.000000 7 H 1.089774 0.000000 8 C 1.340727 2.086443 0.000000 9 H 2.131580 3.075669 1.086471 0.000000 10 H 2.116705 2.411777 1.086097 1.846604 0.000000 11 C 4.051163 4.747740 3.615787 3.275048 4.062018 12 H 4.812774 5.528165 4.117998 3.631999 4.399681 13 H 3.441629 3.957085 3.084512 3.073132 3.390414 14 C 4.286061 5.071360 4.146558 3.720833 4.847302 15 H 3.934697 4.643261 4.143147 3.903322 4.948537 16 H 5.177771 6.039649 4.962793 4.358704 5.690711 11 12 13 14 15 11 C 0.000000 12 H 1.088800 0.000000 13 H 1.087305 1.850632 0.000000 14 C 1.331873 2.118582 2.115788 0.000000 15 H 2.115787 3.091722 2.473454 1.087304 0.000000 16 H 2.118588 2.479902 3.091728 1.088803 1.850632 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0294702 1.7703535 1.3530598 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 200.2736513648 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.86D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000399 0.000000 -0.000027 Rot= 1.000000 -0.000002 0.000230 0.000001 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. DSYEVD-2 returned Info= 6298 IAlg= 4 N= 110 NDim= 110 NE2= 2440087 trying DSYEV. Keep R1 ints in memory in canonical form, NReq=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574054506 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-01 1.73D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.37D-02 4.66D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D-04 2.66D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.22D-07 5.34D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.97D-11 1.73D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.60D-14 2.85D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 244 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 0.000326536 0.000007305 0.000053600 2 1 0.000030494 -0.000003362 0.000022904 3 6 0.000199998 -0.000005868 -0.000057010 4 1 0.000018582 -0.000000434 -0.000001516 5 1 0.000015524 0.000004844 -0.000023831 6 6 0.000317944 -0.000005722 0.000045430 7 1 0.000029744 0.000002057 0.000017692 8 6 0.000206584 0.000003194 -0.000053515 9 1 0.000015776 -0.000003466 -0.000017679 10 1 0.000017940 -0.000000025 -0.000002905 11 6 -0.000497978 -0.000500595 0.000005939 12 1 0.000333814 0.000240462 -0.000450914 13 1 -0.000424855 0.000245004 0.000455253 14 6 -0.000500136 0.000501777 0.000004600 15 1 -0.000424318 -0.000242544 0.000453993 16 1 0.000334349 -0.000242626 -0.000452041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501777 RMS 0.000247791 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 = 0.000001099 at pt 20 Maximum DWI gradient std dev = 0.491501653 at pt 127 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.612795 0.734196 -0.234000 2 1 0 2.243316 1.191863 -0.995946 3 6 0 0.936447 1.545747 0.591510 4 1 0 1.015117 2.625528 0.504948 5 1 0 0.284468 1.169889 1.375114 6 6 0 1.610897 -0.736504 -0.234706 7 1 0 2.238251 -1.195068 -0.998724 8 6 0 0.934813 -1.547103 0.591953 9 1 0 0.286442 -1.170318 1.378107 10 1 0 1.010217 -2.627001 0.503968 11 6 0 -2.436305 -0.664186 -0.369458 12 1 0 -3.154516 -1.237367 0.212948 13 1 0 -1.715972 -1.235759 -0.948006 14 6 0 -2.435278 0.667689 -0.370075 15 1 0 -1.714071 1.237619 -0.949160 16 1 0 -3.152608 1.242518 0.211793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089760 0.000000 3 C 1.340719 2.086423 0.000000 4 H 2.116696 2.411754 1.086098 0.000000 5 H 2.131555 3.075629 1.086453 1.846598 0.000000 6 C 1.470702 2.167496 2.519164 3.493609 2.825821 7 H 2.167501 2.386938 3.425728 4.284162 3.878839 8 C 2.519163 3.425717 3.092851 4.174311 2.901436 9 H 2.825823 3.878838 2.901422 3.962552 2.340209 10 H 3.493615 4.284156 4.174318 5.252532 3.962572 11 C 4.285911 5.073092 4.145205 4.847589 3.716176 12 H 5.178231 6.041455 4.962359 5.691490 4.355699 13 H 3.933347 4.644525 4.140316 4.947673 3.896895 14 C 4.050905 4.749286 3.614438 4.062515 3.270307 15 H 3.439902 3.957929 3.081210 3.389571 3.066104 16 H 4.813126 5.529665 4.117827 4.400976 3.629336 6 7 8 9 10 6 C 0.000000 7 H 1.089761 0.000000 8 C 1.340718 2.086416 0.000000 9 H 2.131558 3.075629 1.086457 0.000000 10 H 2.116704 2.411759 1.086097 1.846590 0.000000 11 C 4.050091 4.746502 3.615009 3.274676 4.061284 12 H 4.812527 5.527375 4.118518 3.633495 4.400088 13 H 3.438912 3.954757 3.081408 3.069975 3.387608 14 C 4.285046 5.070201 4.145880 3.720507 4.846686 15 H 3.932304 4.641257 4.140808 3.900818 4.946575 16 H 5.177535 6.038918 4.963216 4.359946 5.691015 11 12 13 14 15 11 C 0.000000 12 H 1.087915 0.000000 13 H 1.086413 1.848574 0.000000 14 C 1.331875 2.118126 2.115306 0.000000 15 H 2.115310 3.090457 2.473379 1.086415 0.000000 16 H 2.118127 2.479885 3.090455 1.087916 1.848573 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0297594 1.7712180 1.3535333 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 200.3018169964 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.86D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000008 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574057034 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 0.000327533 0.000001976 0.000051085 2 1 0.000038111 -0.000000061 0.000013100 3 6 0.000205384 0.000003536 -0.000051511 4 1 0.000019752 0.000000267 -0.000002482 5 1 0.000005849 0.000000682 -0.000013614 6 6 0.000318747 -0.000002513 0.000043311 7 1 0.000035210 0.000000027 0.000010558 8 6 0.000211322 -0.000004314 -0.000047391 9 1 0.000008998 -0.000000751 -0.000010970 10 1 0.000018756 -0.000000322 -0.000003444 11 6 -0.000508613 -0.000001225 0.000006002 12 1 -0.000109972 0.000000975 -0.000087200 13 1 0.000024743 0.000001629 0.000088437 14 6 -0.000510099 0.000002525 0.000003643 15 1 0.000024478 -0.000001601 0.000088062 16 1 -0.000110199 -0.000000829 -0.000087585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510099 RMS 0.000135750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000364 Magnitude of corrector gradient = 0.0009439743 Magnitude of analytic gradient = 0.0009405060 Magnitude of difference = 0.0000108118 Angle between gradients (degrees)= 0.6227 Pt 39 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001178 at pt 108 Maximum DWI gradient std dev = 0.810020842 at pt 105 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 = 0.28654 NET REACTION COORDINATE UP TO THIS POINT = 11.17917 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.624825 0.734263 -0.232051 2 1 0 2.259966 1.191846 -0.990203 3 6 0 0.944109 1.545870 0.589798 4 1 0 1.023950 2.625632 0.504105 5 1 0 0.287140 1.170154 1.369372 6 6 0 1.622509 -0.736590 -0.233127 7 1 0 2.253241 -1.195061 -0.994407 8 6 0 0.942761 -1.547260 0.590437 9 1 0 0.290914 -1.170626 1.373853 10 1 0 1.018484 -2.627143 0.502582 11 6 0 -2.455084 -0.664161 -0.369454 12 1 0 -3.200227 -1.237314 0.179931 13 1 0 -1.707701 -1.235465 -0.914844 14 6 0 -2.454127 0.667717 -0.370184 15 1 0 -1.705935 1.237344 -0.916215 16 1 0 -3.198449 1.242553 0.178564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089762 0.000000 3 C 1.340714 2.086436 0.000000 4 H 2.116660 2.411729 1.086096 0.000000 5 H 2.131656 3.075729 1.086512 1.846616 0.000000 6 C 1.470855 2.167574 2.519335 3.493754 2.826108 7 H 2.167576 2.386920 3.425818 4.284202 3.879078 8 C 2.519334 3.425807 3.093130 4.174574 2.901882 9 H 2.826102 3.879073 2.901854 3.963001 2.340788 10 H 3.493763 4.284199 4.174586 5.252777 3.963036 11 C 4.315104 5.105074 4.166403 4.867188 3.729346 12 H 5.228572 6.089642 5.008955 5.733333 4.401409 13 H 3.930873 4.651870 4.126968 4.937955 3.870922 14 C 4.081832 4.783493 3.638781 4.085931 3.285276 15 H 3.437314 3.966852 3.063658 3.375933 3.033277 16 H 4.867334 5.582373 4.173956 4.455058 3.684100 6 7 8 9 10 6 C 0.000000 7 H 1.089755 0.000000 8 C 1.340709 2.086416 0.000000 9 H 2.131647 3.075708 1.086508 0.000000 10 H 2.116673 2.411733 1.086094 1.846595 0.000000 11 C 4.080514 4.779199 3.639588 3.291828 4.084044 12 H 4.866223 5.578635 4.174797 3.690252 4.453454 13 H 3.435682 3.961947 3.063990 3.039211 3.373121 14 C 4.313910 5.100874 4.167465 3.735829 4.865886 15 H 3.929575 4.647341 4.127906 3.876872 4.936567 16 H 5.227632 6.085947 5.010222 4.407699 5.732544 11 12 13 14 15 11 C 0.000000 12 H 1.088837 0.000000 13 H 1.087391 1.850992 0.000000 14 C 1.331879 2.118593 2.115634 0.000000 15 H 2.115631 3.091662 2.472810 1.087389 0.000000 16 H 2.118603 2.479869 3.091674 1.088842 1.850991 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0384124 1.7471823 1.3383978 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.9418098703 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.86D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000388 0.000000 -0.000023 Rot= 1.000000 -0.000002 0.000219 0.000001 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574153941 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-01 1.73D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.38D-02 4.67D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D-04 2.68D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.24D-07 5.53D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.06D-11 1.77D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.62D-14 2.85D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 243 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 0.000298045 0.000004568 0.000046203 2 1 0.000027862 -0.000002821 0.000019185 3 6 0.000194121 -0.000003759 -0.000044617 4 1 0.000018129 -0.000000545 -0.000000513 5 1 0.000015362 0.000004131 -0.000019034 6 6 0.000285045 -0.000002252 0.000033806 7 1 0.000026339 0.000001112 0.000011766 8 6 0.000203995 0.000000211 -0.000039061 9 1 0.000016271 -0.000002313 -0.000010450 10 1 0.000017120 -0.000000089 -0.000002549 11 6 -0.000463509 -0.000520113 0.000003273 12 1 0.000379691 0.000249900 -0.000442780 13 1 -0.000466641 0.000254620 0.000445159 14 6 -0.000467456 0.000521446 0.000001306 15 1 -0.000465360 -0.000251071 0.000442970 16 1 0.000380985 -0.000253026 -0.000444663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521446 RMS 0.000250073 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 = 0.000001147 at pt 22 Maximum DWI gradient std dev = 0.536028544 at pt 168 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.624315 0.734262 -0.232252 2 1 0 2.259140 1.191844 -0.990647 3 6 0 0.943895 1.545872 0.589825 4 1 0 1.023669 2.625634 0.504082 5 1 0 0.287281 1.170164 1.369681 6 6 0 1.622021 -0.736588 -0.233312 7 1 0 2.252498 -1.195060 -0.994789 8 6 0 0.942531 -1.547261 0.590456 9 1 0 0.290963 -1.170634 1.374098 10 1 0 1.018232 -2.627144 0.502584 11 6 0 -2.454396 -0.664164 -0.369296 12 1 0 -3.200576 -1.237310 0.176859 13 1 0 -1.706013 -1.235424 -0.911502 14 6 0 -2.453437 0.667717 -0.370024 15 1 0 -1.704245 1.237310 -0.912874 16 1 0 -3.198794 1.242539 0.175493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089746 0.000000 3 C 1.340706 2.086408 0.000000 4 H 2.116661 2.411713 1.086095 0.000000 5 H 2.131633 3.075686 1.086496 1.846597 0.000000 6 C 1.470852 2.167563 2.519332 3.493753 2.826096 7 H 2.167570 2.386917 3.425807 4.284197 3.879057 8 C 2.519330 3.425791 3.093133 4.174578 2.901886 9 H 2.826096 3.879052 2.901863 3.963008 2.340805 10 H 3.493762 4.284187 4.174590 5.252781 3.963041 11 C 4.313961 5.103750 4.165640 4.866466 3.729020 12 H 5.228197 6.088707 5.009320 5.733556 4.402716 13 H 3.928375 4.649767 4.124513 4.935871 3.868317 14 C 4.080621 4.782077 3.637902 4.085066 3.284899 15 H 3.434475 3.964408 3.060386 3.372940 3.029974 16 H 4.866928 5.581353 4.174393 4.455347 3.685654 6 7 8 9 10 6 C 0.000000 7 H 1.089746 0.000000 8 C 1.340705 2.086399 0.000000 9 H 2.131637 3.075686 1.086501 0.000000 10 H 2.116673 2.411722 1.086094 1.846586 0.000000 11 C 4.079327 4.777860 3.638695 3.291341 4.083211 12 H 4.865840 5.577684 4.175221 3.691703 4.453771 13 H 3.432869 3.959593 3.060704 3.035799 3.370168 14 C 4.312785 5.099617 4.166683 3.735401 4.865186 15 H 3.927101 4.645315 4.125441 3.874182 4.934511 16 H 5.227267 6.085067 5.010564 4.408906 5.732777 11 12 13 14 15 11 C 0.000000 12 H 1.087918 0.000000 13 H 1.086464 1.848851 0.000000 14 C 1.331881 2.118118 2.115133 0.000000 15 H 2.115137 3.090351 2.472735 1.086467 0.000000 16 H 2.118121 2.479849 3.090349 1.087919 1.848851 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0387091 1.7481294 1.3389213 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.9719070592 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.86D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574156670 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 0.000298344 0.000001679 0.000044254 2 1 0.000033833 -0.000000065 0.000011120 3 6 0.000200737 0.000003279 -0.000038940 4 1 0.000019356 0.000000244 -0.000001383 5 1 0.000007372 0.000000660 -0.000011067 6 6 0.000285165 -0.000002184 0.000032511 7 1 0.000029474 0.000000046 0.000007285 8 6 0.000209730 -0.000004318 -0.000032726 9 1 0.000012103 -0.000000761 -0.000007077 10 1 0.000017868 -0.000000321 -0.000002835 11 6 -0.000475763 -0.000001607 0.000001658 12 1 -0.000099082 0.000001245 -0.000087166 13 1 0.000019345 0.000001867 0.000087487 14 6 -0.000477997 0.000003133 -0.000002189 15 1 0.000018945 -0.000001800 0.000086855 16 1 -0.000099431 -0.000001097 -0.000087787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477997 RMS 0.000126600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000460 Magnitude of corrector gradient = 0.0008813488 Magnitude of analytic gradient = 0.0008771079 Magnitude of difference = 0.0000130918 Angle between gradients (degrees)= 0.8071 Pt 40 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001287 at pt 114 Maximum DWI gradient std dev = 0.863588812 at pt 105 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 = 0.28649 NET REACTION COORDINATE UP TO THIS POINT = 11.46566 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.636094 0.734321 -0.230404 2 1 0 2.275072 1.191828 -0.985346 3 6 0 0.951957 1.545986 0.588517 4 1 0 1.033051 2.625727 0.503789 5 1 0 0.290807 1.170424 1.364681 6 6 0 1.633108 -0.736666 -0.232080 7 1 0 2.265683 -1.195043 -0.991858 8 6 0 0.951068 -1.547427 0.589472 9 1 0 0.297469 -1.170965 1.371568 10 1 0 1.026681 -2.627294 0.501387 11 6 0 -2.473277 -0.664128 -0.369500 12 1 0 -3.244713 -1.237264 0.142345 13 1 0 -1.699517 -1.235122 -0.877264 14 6 0 -2.472437 0.667751 -0.370430 15 1 0 -1.697982 1.237048 -0.879029 16 1 0 -3.243154 1.242596 0.140600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089744 0.000000 3 C 1.340700 2.086410 0.000000 4 H 2.116629 2.411681 1.086092 0.000000 5 H 2.131732 3.075775 1.086553 1.846610 0.000000 6 C 1.470992 2.167630 2.519494 3.493890 2.826378 7 H 2.167635 2.386899 3.425887 4.284230 3.879284 8 C 2.519491 3.425866 3.093414 4.174839 2.902345 9 H 2.826367 3.879272 2.902300 3.963457 2.341408 10 H 3.493903 4.284221 4.174859 5.253026 3.963515 11 C 4.343034 5.135237 4.187437 4.886729 3.743410 12 H 5.277155 6.135161 5.055451 5.775172 4.448703 13 H 3.927269 4.658232 4.112589 4.927514 3.843743 14 C 4.111456 4.815768 3.662971 4.109304 3.301334 15 H 3.433586 3.974733 3.044882 3.361422 2.998992 16 H 4.919660 5.632153 4.229850 4.508978 3.740650 6 7 8 9 10 6 C 0.000000 7 H 1.089735 0.000000 8 C 1.340694 2.086383 0.000000 9 H 2.131721 3.075749 1.086549 0.000000 10 H 2.116648 2.411690 1.086089 1.846581 0.000000 11 C 4.109324 4.809048 3.664148 3.311380 4.106357 12 H 4.917716 5.626070 4.230922 3.749992 4.506206 13 H 3.430905 3.967058 3.045398 3.008208 3.357227 14 C 4.341317 5.128934 4.189130 3.753374 4.884794 15 H 3.925589 4.651713 4.114275 3.852991 4.925695 16 H 5.275823 6.129587 5.057392 4.458315 5.773881 11 12 13 14 15 11 C 0.000000 12 H 1.088845 0.000000 13 H 1.087458 1.851280 0.000000 14 C 1.331879 2.118591 2.115470 0.000000 15 H 2.115460 3.091570 2.472172 1.087453 0.000000 16 H 2.118610 2.479861 3.091594 1.088854 1.851279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0465369 1.7243335 1.3239796 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.6099420134 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.87D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000378 0.000000 -0.000020 Rot= 1.000000 -0.000003 0.000205 0.000002 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574246779 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-01 1.74D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.38D-02 4.68D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D-04 2.70D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.26D-07 5.65D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.17D-11 1.81D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.65D-14 2.84D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 243 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 0.000270314 0.000001952 0.000040068 2 1 0.000025427 -0.000002377 0.000015993 3 6 0.000187854 -0.000001925 -0.000030779 4 1 0.000017850 -0.000000773 0.000000832 5 1 0.000015097 0.000003448 -0.000014939 6 6 0.000249890 0.000001156 0.000020706 7 1 0.000022174 0.000000251 0.000005422 8 6 0.000202977 -0.000002642 -0.000021659 9 1 0.000017769 -0.000001226 -0.000003013 10 1 0.000016162 -0.000000084 -0.000002209 11 6 -0.000429779 -0.000523645 -0.000000334 12 1 0.000412784 0.000251758 -0.000419081 13 1 -0.000494809 0.000256390 0.000419261 14 6 -0.000437504 0.000525284 -0.000003369 15 1 -0.000491857 -0.000250843 0.000415487 16 1 0.000415651 -0.000256723 -0.000422386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525284 RMS 0.000247270 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 = 0.000001135 at pt 22 Maximum DWI gradient std dev = 0.576572558 at pt 166 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.635555 0.734320 -0.230620 2 1 0 2.274200 1.191826 -0.985825 3 6 0 0.951714 1.545991 0.588535 4 1 0 1.032722 2.625732 0.503739 5 1 0 0.290946 1.170437 1.365011 6 6 0 1.632607 -0.736664 -0.232264 7 1 0 2.264964 -1.195041 -0.992218 8 6 0 0.950797 -1.547429 0.589476 9 1 0 0.297439 -1.170972 1.371773 10 1 0 1.026404 -2.627295 0.501384 11 6 0 -2.472536 -0.664130 -0.369321 12 1 0 -3.244956 -1.237263 0.139062 13 1 0 -1.697844 -1.235084 -0.873700 14 6 0 -2.471691 0.667750 -0.370248 15 1 0 -1.696303 1.237022 -0.875465 16 1 0 -3.243389 1.242575 0.137320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089731 0.000000 3 C 1.340695 2.086388 0.000000 4 H 2.116631 2.411671 1.086091 0.000000 5 H 2.131715 3.075742 1.086541 1.846593 0.000000 6 C 1.470989 2.167619 2.519492 3.493891 2.826372 7 H 2.167631 2.386893 3.425881 4.284229 3.879273 8 C 2.519489 3.425855 3.093420 4.174845 2.902353 9 H 2.826368 3.879261 2.902313 3.963468 2.341427 10 H 3.493902 4.284212 4.174864 5.253032 3.963524 11 C 4.341810 5.133824 4.186599 4.885924 3.743043 12 H 5.276665 6.134079 5.055746 5.775313 4.450008 13 H 3.924749 4.656136 4.110069 4.925366 3.841047 14 C 4.110158 4.814257 3.662004 4.108340 3.300906 15 H 3.430716 3.972294 3.041505 3.358317 2.995550 16 H 4.919126 5.630970 4.230195 4.509158 3.742185 6 7 8 9 10 6 C 0.000000 7 H 1.089731 0.000000 8 C 1.340693 2.086376 0.000000 9 H 2.131720 3.075741 1.086548 0.000000 10 H 2.116650 2.411686 1.086089 1.846577 0.000000 11 C 4.108071 4.807678 3.663157 3.310749 4.105450 12 H 4.917225 5.625015 4.231244 3.751338 4.506438 13 H 3.428086 3.964783 3.041997 3.004566 3.354197 14 C 4.340125 5.127645 4.188259 3.752814 4.884028 15 H 3.923110 4.649753 4.111734 3.850133 4.923596 16 H 5.275351 6.128604 5.057644 4.459434 5.774043 11 12 13 14 15 11 C 0.000000 12 H 1.087919 0.000000 13 H 1.086523 1.849120 0.000000 14 C 1.331881 2.118114 2.114965 0.000000 15 H 2.114970 3.090255 2.472107 1.086527 0.000000 16 H 2.118119 2.479839 3.090253 1.087919 1.849119 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0468448 1.7253321 1.3245350 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.6411222507 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.87D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= 0.000016 0.000000 0.000005 Rot= 1.000000 0.000001 0.000010 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574249536 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 0.000269854 0.000001358 0.000038677 2 1 0.000029885 -0.000000060 0.000009433 3 6 0.000195784 0.000002751 -0.000025214 4 1 0.000019160 0.000000194 0.000000030 5 1 0.000008520 0.000000581 -0.000008696 6 6 0.000249327 -0.000001812 0.000020327 7 1 0.000023086 0.000000066 0.000003450 8 6 0.000209841 -0.000004216 -0.000015550 9 1 0.000015895 -0.000000736 -0.000002473 10 1 0.000016848 -0.000000311 -0.000002240 11 6 -0.000442568 -0.000001872 -0.000003890 12 1 -0.000086726 0.000001509 -0.000084002 13 1 0.000012608 0.000002055 0.000083277 14 6 -0.000446181 0.000003775 -0.000010309 15 1 0.000011969 -0.000001914 0.000082213 16 1 -0.000087301 -0.000001369 -0.000085033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446181 RMS 0.000117374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000532 Magnitude of corrector gradient = 0.0008178946 Magnitude of analytic gradient = 0.0008131905 Magnitude of difference = 0.0000148413 Angle between gradients (degrees)= 0.9889 Pt 41 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001338 at pt 122 Maximum DWI gradient std dev = 0.907483238 at pt 139 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 = 0.28641 NET REACTION COORDINATE UP TO THIS POINT = 11.75207 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.647212 0.734371 -0.228785 2 1 0 2.289769 1.191816 -0.980696 3 6 0 0.960253 1.546083 0.587704 4 1 0 1.042959 2.625798 0.504282 5 1 0 0.295106 1.170659 1.360578 6 6 0 1.643047 -0.736734 -0.231516 7 1 0 2.275697 -1.195008 -0.991268 8 6 0 0.960173 -1.547604 0.589214 9 1 0 0.306848 -1.171319 1.371691 10 1 0 1.035003 -2.627454 0.500330 11 6 0 -2.491661 -0.664075 -0.369798 12 1 0 -3.287005 -1.237218 0.103946 13 1 0 -1.693880 -1.234778 -0.839344 14 6 0 -2.491033 0.667795 -0.371100 15 1 0 -1.692761 1.236806 -0.841842 16 1 0 -3.285843 1.242654 0.101500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089727 0.000000 3 C 1.340688 2.086383 0.000000 4 H 2.116603 2.411638 1.086087 0.000000 5 H 2.131810 3.075824 1.086599 1.846607 0.000000 6 C 1.471113 2.167678 2.519639 3.494013 2.826634 7 H 2.167689 2.386889 3.425949 4.284259 3.879472 8 C 2.519634 3.425911 3.093687 4.175087 2.902804 9 H 2.826615 3.879446 2.902731 3.963881 2.342034 10 H 3.494034 4.284239 4.175120 5.253260 3.963980 11 C 4.371018 5.165230 4.209195 4.907221 3.758526 12 H 5.323943 6.178759 5.100979 5.816507 4.495388 13 H 3.925968 4.666669 4.100497 4.919316 3.818619 14 C 4.141226 4.847914 3.688099 4.133905 3.318757 15 H 3.432739 3.985204 3.029478 3.350450 2.967598 16 H 4.970157 5.679892 4.284600 4.562219 3.796531 6 7 8 9 10 6 C 0.000000 7 H 1.089718 0.000000 8 C 1.340680 2.086349 0.000000 9 H 2.131798 3.075793 1.086597 0.000000 10 H 2.116633 2.411657 1.086083 1.846567 0.000000 11 C 4.137657 4.836922 3.689917 3.334926 4.129085 12 H 4.966733 5.669650 4.286065 3.811470 4.557372 13 H 3.428204 3.972682 3.030286 2.982551 3.343811 14 C 4.368387 5.155227 4.212009 3.774625 4.904181 15 H 3.923643 4.656684 4.103525 3.833696 4.916770 16 H 5.321919 6.169851 5.104121 4.510884 5.814336 11 12 13 14 15 11 C 0.000000 12 H 1.088806 0.000000 13 H 1.087488 1.851446 0.000000 14 C 1.331871 2.118564 2.115300 0.000000 15 H 2.115281 3.091427 2.471586 1.087478 0.000000 16 H 2.118599 2.479873 3.091473 1.088823 1.851441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0535097 1.7015572 1.3096917 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.2721357565 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.87D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000369 0.000000 -0.000018 Rot= 1.000000 -0.000006 0.000186 0.000003 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574332021 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-01 1.74D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.38D-02 4.69D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-04 2.72D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.29D-07 5.66D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.29D-11 1.85D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.68D-14 2.85D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 244 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 0.000244908 -0.000000200 0.000036595 2 1 0.000023344 -0.000002288 0.000014428 3 6 0.000178336 -0.000000957 -0.000017428 4 1 0.000017702 -0.000001408 0.000002678 5 1 0.000014409 0.000003098 -0.000013171 6 6 0.000211047 0.000003845 0.000004920 7 1 0.000016076 -0.000000063 -0.000000700 8 6 0.000202551 -0.000004583 -0.000001539 9 1 0.000021543 -0.000000804 0.000003256 10 1 0.000014667 0.000000267 -0.000001994 11 6 -0.000394575 -0.000503348 -0.000005156 12 1 0.000421593 0.000241367 -0.000375849 13 1 -0.000497952 0.000247373 0.000376082 14 6 -0.000409283 0.000505563 -0.000010246 15 1 -0.000491812 -0.000238250 0.000369691 16 1 0.000427444 -0.000249613 -0.000381566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505563 RMS 0.000235741 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 = 0.000001086 at pt 147 Maximum DWI gradient std dev = 0.610461380 at pt 165 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.646658 0.734370 -0.229022 2 1 0 2.288862 1.191812 -0.981221 3 6 0 0.959994 1.546089 0.587703 4 1 0 1.042580 2.625805 0.504184 5 1 0 0.295262 1.170673 1.360921 6 6 0 1.642564 -0.736732 -0.231692 7 1 0 2.275071 -1.195006 -0.991561 8 6 0 0.959864 -1.547605 0.589184 9 1 0 0.306695 -1.171324 1.371792 10 1 0 1.034722 -2.627455 0.500323 11 6 0 -2.490896 -0.664079 -0.369590 12 1 0 -3.287190 -1.237225 0.100501 13 1 0 -1.692220 -1.234737 -0.835569 14 6 0 -2.490259 0.667793 -0.370881 15 1 0 -1.691087 1.236787 -0.838058 16 1 0 -3.286011 1.242625 0.098067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089716 0.000000 3 C 1.340685 2.086366 0.000000 4 H 2.116608 2.411634 1.086086 0.000000 5 H 2.131795 3.075795 1.086587 1.846589 0.000000 6 C 1.471110 2.167666 2.519639 3.494016 2.826629 7 H 2.167685 2.386880 3.425946 4.284260 3.879466 8 C 2.519634 3.425902 3.093694 4.175095 2.902811 9 H 2.826619 3.879441 2.902745 3.963894 2.342050 10 H 3.494034 4.284231 4.175127 5.253267 3.963989 11 C 4.369757 5.163769 4.208313 4.906350 3.758146 12 H 5.323404 6.177596 5.101252 5.816603 4.496732 13 H 3.923441 4.664587 4.097919 4.917098 3.815843 14 C 4.139884 4.846349 3.687076 4.132856 3.318306 15 H 3.429853 3.982777 3.026003 3.347226 2.964028 16 H 4.969561 5.678613 4.284902 4.562326 3.798091 6 7 8 9 10 6 C 0.000000 7 H 1.089717 0.000000 8 C 1.340683 2.086349 0.000000 9 H 2.131801 3.075793 1.086597 0.000000 10 H 2.116637 2.411658 1.086083 1.846564 0.000000 11 C 4.136398 4.835615 3.688849 3.334101 4.128144 12 H 4.966218 5.668609 4.286329 3.812681 4.557578 13 H 3.425414 3.970556 3.026773 2.978612 3.340730 14 C 4.367183 5.153991 4.211064 3.773886 4.903380 15 H 3.921184 4.654846 4.100902 3.830610 4.914637 16 H 5.321414 6.168871 5.104315 4.511880 5.814470 11 12 13 14 15 11 C 0.000000 12 H 1.087918 0.000000 13 H 1.086586 1.849368 0.000000 14 C 1.331873 2.118111 2.114810 0.000000 15 H 2.114816 3.090173 2.471526 1.086593 0.000000 16 H 2.118120 2.479852 3.090173 1.087919 1.849364 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0538430 1.7025714 1.3102570 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.3033959102 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.87D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= 0.000017 0.000000 0.000005 Rot= 1.000000 0.000001 0.000009 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574334566 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 0.000243634 0.000001040 0.000035726 2 1 0.000026868 -0.000000081 0.000008682 3 6 0.000187954 0.000002430 -0.000012954 4 1 0.000019152 -0.000000388 0.000001861 5 1 0.000008134 0.000000259 -0.000006916 6 6 0.000209910 -0.000001429 0.000005606 7 1 0.000015688 0.000000124 -0.000001134 8 6 0.000211055 -0.000004549 0.000002953 9 1 0.000020318 -0.000000540 0.000003237 10 1 0.000015372 0.000000116 -0.000001870 11 6 -0.000408202 -0.000001944 -0.000008348 12 1 -0.000072771 0.000002160 -0.000077689 13 1 0.000005968 0.000001847 0.000075643 14 6 -0.000414248 0.000004553 -0.000019205 15 1 0.000004913 -0.000001560 0.000073835 16 1 -0.000073746 -0.000002039 -0.000079427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414248 RMS 0.000108014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000571 Magnitude of corrector gradient = 0.0007530195 Magnitude of analytic gradient = 0.0007483431 Magnitude of difference = 0.0000160836 Angle between gradients (degrees)= 1.1746 Pt 42 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001283 at pt 128 Maximum DWI gradient std dev = 0.938273171 at pt 104 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 = 0.28629 NET REACTION COORDINATE UP TO THIS POINT = 12.03836 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.658395 0.734408 -0.227001 2 1 0 2.304962 1.191814 -0.975473 3 6 0 0.968892 1.546131 0.587312 4 1 0 1.054090 2.625811 0.506027 5 1 0 0.299068 1.170805 1.356259 6 6 0 1.652000 -0.736790 -0.231725 7 1 0 2.282026 -1.194941 -0.993716 8 6 0 0.970348 -1.547794 0.589871 9 1 0 0.320431 -1.171688 1.375354 10 1 0 1.043144 -2.627624 0.499148 11 6 0 -2.510220 -0.663987 -0.370306 12 1 0 -3.326719 -1.237177 0.065723 13 1 0 -1.691003 -1.234402 -0.801775 14 6 0 -2.509997 0.667867 -0.372316 15 1 0 -1.690675 1.236658 -0.805673 16 1 0 -3.326309 1.242723 0.061938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089716 0.000000 3 C 1.340677 2.086366 0.000000 4 H 2.116583 2.411612 1.086083 0.000000 5 H 2.131883 3.075878 1.086652 1.846617 0.000000 6 C 1.471219 2.167725 2.519759 3.494118 2.826842 7 H 2.167753 2.386935 3.425995 4.284297 3.879595 8 C 2.519749 3.425923 3.093926 4.175287 2.903231 9 H 2.826816 3.879547 2.903110 3.964213 2.342668 10 H 3.494150 4.284250 4.175346 5.253451 3.964386 11 C 4.399249 5.195787 4.231533 4.929000 3.773538 12 H 5.368817 6.220926 5.145010 5.857306 4.539846 13 H 3.927473 4.678080 4.090961 4.913973 3.795065 14 C 4.171454 4.880794 3.714148 4.160258 3.336430 15 H 3.435606 3.999495 3.018191 3.344255 2.938940 16 H 5.018879 5.726258 4.337836 4.614980 3.850169 6 7 8 9 10 6 C 0.000000 7 H 1.089709 0.000000 8 C 1.340671 2.086325 0.000000 9 H 2.131880 3.075855 1.086660 0.000000 10 H 2.116633 2.411649 1.086077 1.846565 0.000000 11 C 4.165163 4.861704 3.717177 3.364175 4.151892 12 H 5.012635 5.708083 4.340046 3.875710 4.606181 13 H 3.427571 3.977858 3.019549 2.964741 3.333020 14 C 4.394888 5.178771 4.236479 3.801267 4.923872 15 H 3.923951 4.661586 4.096555 3.821198 4.910091 16 H 5.365470 6.205645 5.150433 4.566526 5.853449 11 12 13 14 15 11 C 0.000000 12 H 1.088733 0.000000 13 H 1.087499 1.851520 0.000000 14 C 1.331856 2.118515 2.115139 0.000000 15 H 2.115100 3.091251 2.471063 1.087478 0.000000 16 H 2.118581 2.479903 3.091339 1.088762 1.851509 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0590935 1.6788202 1.2955369 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.9262886720 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.87D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000356 0.000000 -0.000014 Rot= 1.000000 -0.000011 0.000159 0.000005 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574409031 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-01 1.74D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.39D-02 4.69D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D-04 2.74D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-07 5.64D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.42D-11 1.89D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.70D-14 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 244 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 0.000226350 -0.000001792 0.000038399 2 1 0.000021942 -0.000003246 0.000016773 3 6 0.000161193 -0.000001267 -0.000007191 4 1 0.000017648 -0.000003534 0.000005602 5 1 0.000013378 0.000004017 -0.000016630 6 6 0.000166227 0.000004361 -0.000016579 7 1 0.000004779 0.000001688 -0.000004513 8 6 0.000202418 -0.000004194 0.000022602 9 1 0.000031955 -0.000003046 0.000004897 10 1 0.000011725 0.000002094 -0.000001797 11 6 -0.000353032 -0.000467355 -0.000009596 12 1 0.000409420 0.000221527 -0.000323018 13 1 -0.000483197 0.000233065 0.000326883 14 6 -0.000380868 0.000470779 -0.000018668 15 1 -0.000470940 -0.000217130 0.000315846 16 1 0.000421001 -0.000235967 -0.000333012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483197 RMS 0.000218394 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 = 0.000001007 at pt 160 Maximum DWI gradient std dev = 0.639263247 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.657835 0.734406 -0.227262 2 1 0 2.303994 1.191804 -0.976071 3 6 0 0.968636 1.546139 0.587295 4 1 0 1.053649 2.625818 0.505859 5 1 0 0.299305 1.170821 1.356652 6 6 0 1.651575 -0.736787 -0.231865 7 1 0 2.281593 -1.194936 -0.993854 8 6 0 0.969997 -1.547792 0.589795 9 1 0 0.320080 -1.171689 1.375265 10 1 0 1.042888 -2.627620 0.499160 11 6 0 -2.509466 -0.663994 -0.370078 12 1 0 -3.326890 -1.237200 0.062134 13 1 0 -1.689374 -1.234354 -0.797819 14 6 0 -2.509223 0.667862 -0.372067 15 1 0 -1.689015 1.236651 -0.801694 16 1 0 -3.326447 1.242682 0.058376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089702 0.000000 3 C 1.340675 2.086348 0.000000 4 H 2.116589 2.411613 1.086078 0.000000 5 H 2.131864 3.075844 1.086636 1.846591 0.000000 6 C 1.471213 2.167708 2.519758 3.494118 2.826833 7 H 2.167740 2.386912 3.425986 4.284291 3.879581 8 C 2.519748 3.425912 3.093933 4.175292 2.903232 9 H 2.826814 3.879535 2.903121 3.964221 2.342676 10 H 3.494148 4.284239 4.175350 5.253453 3.964387 11 C 4.397990 5.194286 4.230655 4.928074 3.773239 12 H 5.368283 6.219710 5.145320 5.857382 4.541325 13 H 3.924966 4.676003 4.088361 4.911688 3.792289 14 C 4.170105 4.879180 3.713119 4.159136 3.336056 15 H 3.432729 3.997066 3.014661 3.340911 2.935337 16 H 5.018267 5.724905 4.338154 4.615035 3.851852 6 7 8 9 10 6 C 0.000000 7 H 1.089702 0.000000 8 C 1.340673 2.086321 0.000000 9 H 2.131873 3.075841 1.086650 0.000000 10 H 2.116636 2.411652 1.086074 1.846550 0.000000 11 C 4.163972 4.860580 3.716062 3.363080 4.150978 12 H 5.012181 5.707186 4.340292 3.876725 4.606432 13 H 3.424882 3.975999 3.015953 2.960427 3.329955 14 C 4.393738 5.177698 4.235479 3.800273 4.923082 15 H 3.921568 4.659964 4.093863 3.817815 4.907963 16 H 5.365002 6.204780 5.150591 4.567335 5.853599 11 12 13 14 15 11 C 0.000000 12 H 1.087913 0.000000 13 H 1.086657 1.849590 0.000000 14 C 1.331857 2.118105 2.114673 0.000000 15 H 2.114683 3.090109 2.471008 1.086666 0.000000 16 H 2.118123 2.479885 3.090111 1.087913 1.849579 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0594663 1.6798100 1.2960881 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.9568368542 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.87D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= 0.000016 0.000000 0.000005 Rot= 1.000000 0.000002 0.000008 -0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574411240 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 0.000223320 0.000000540 0.000038782 2 1 0.000026182 -0.000000059 0.000009833 3 6 0.000172570 0.000000193 -0.000004275 4 1 0.000019677 -0.000000078 0.000004245 5 1 0.000005685 0.000000192 -0.000008075 6 6 0.000164168 -0.000000915 -0.000013884 7 1 0.000006513 0.000000180 -0.000007278 8 6 0.000213326 -0.000003918 0.000023503 9 1 0.000027014 -0.000000650 0.000009734 10 1 0.000013047 -0.000000261 -0.000002262 11 6 -0.000367783 -0.000001840 -0.000011430 12 1 -0.000060205 0.000002041 -0.000069037 13 1 -0.000000683 0.000002637 0.000067902 14 6 -0.000378387 0.000005935 -0.000030408 15 1 -0.000002518 -0.000002032 0.000064728 16 1 -0.000061929 -0.000001963 -0.000072076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378387 RMS 0.000098166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000573 Magnitude of corrector gradient = 0.0006842928 Magnitude of analytic gradient = 0.0006801162 Magnitude of difference = 0.0000168134 Angle between gradients (degrees)= 1.3679 Pt 43 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001165 at pt 150 Maximum DWI gradient std dev = 0.959294295 at pt 208 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 = 0.28612 NET REACTION COORDINATE UP TO THIS POINT = 12.32448 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.670000 0.734419 -0.224570 2 1 0 2.322695 1.191809 -0.967723 3 6 0 0.977314 1.546077 0.587089 4 1 0 1.067052 2.625693 0.509872 5 1 0 0.300076 1.170777 1.349631 6 6 0 1.659124 -0.736825 -0.233285 7 1 0 2.281935 -1.194787 -1.001330 8 6 0 0.981867 -1.548017 0.591756 9 1 0 0.340790 -1.172111 1.384710 10 1 0 1.050117 -2.627812 0.497135 11 6 0 -2.528482 -0.663826 -0.370833 12 1 0 -3.363296 -1.237153 0.028566 13 1 0 -1.690276 -1.233897 -0.764672 14 6 0 -2.529068 0.668004 -0.374249 15 1 0 -1.691526 1.236698 -0.771359 16 1 0 -3.364390 1.242795 0.022121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089721 0.000000 3 C 1.340669 2.086384 0.000000 4 H 2.116570 2.411628 1.086088 0.000000 5 H 2.131950 3.075965 1.086725 1.846680 0.000000 6 C 1.471311 2.167799 2.519826 3.494189 2.826939 7 H 2.167869 2.387180 3.425996 4.284360 3.879521 8 C 2.519808 3.425849 3.094101 4.175383 2.903629 9 H 2.826914 3.879434 2.903430 3.964355 2.343504 10 H 3.494240 4.284246 4.175493 5.253548 3.964669 11 C 4.427611 5.228152 4.253456 4.952216 3.785037 12 H 5.411585 6.262822 5.186445 5.897561 4.578607 13 H 3.931595 4.693529 4.083080 4.911594 3.770177 14 C 4.202260 4.915911 3.740307 4.188830 3.350910 15 H 3.442546 4.019272 3.010615 3.343743 2.910228 16 H 5.066004 5.772809 4.388800 4.667761 3.898177 6 7 8 9 10 6 C 0.000000 7 H 1.089732 0.000000 8 C 1.340672 2.086354 0.000000 9 H 2.131991 3.075996 1.086767 0.000000 10 H 2.116656 2.411708 1.086079 1.846620 0.000000 11 C 4.190500 4.880529 3.745787 3.401912 4.173366 12 H 5.054068 5.738564 4.392524 3.945074 4.650990 13 H 3.427526 3.979447 3.013124 2.957852 3.323388 14 C 4.419770 5.197015 4.262696 3.836149 4.942902 15 H 3.925707 4.664054 4.093868 3.818547 4.905112 16 H 5.405537 6.234601 5.196448 4.627826 5.890256 11 12 13 14 15 11 C 0.000000 12 H 1.088641 0.000000 13 H 1.087510 1.851549 0.000000 14 C 1.331834 2.118448 2.115000 0.000000 15 H 2.114925 3.091057 2.470604 1.087467 0.000000 16 H 2.118575 2.479957 3.091230 1.088696 1.851519 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0632004 1.6565640 1.2817906 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.5791126087 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.87D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000335 0.000000 -0.000007 Rot= 1.000000 -0.000022 0.000130 0.000011 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574478598 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-01 1.75D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.39D-02 4.68D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D-04 2.76D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.36D-07 5.81D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.58D-11 1.93D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.74D-14 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 243 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 0.000225669 -0.000003420 0.000049318 2 1 0.000019660 -0.000008335 0.000029910 3 6 0.000127834 -0.000003712 -0.000000127 4 1 0.000017049 -0.000011873 0.000011789 5 1 0.000016773 0.000010283 -0.000035316 6 6 0.000111286 -0.000001263 -0.000051925 7 1 -0.000022478 0.000011309 0.000002674 8 6 0.000202778 0.000002990 0.000059824 9 1 0.000064867 -0.000015369 -0.000012450 10 1 0.000004731 0.000010418 -0.000000001 11 6 -0.000302510 -0.000424497 -0.000011050 12 1 0.000383369 0.000195659 -0.000269194 13 1 -0.000461778 0.000219882 0.000280909 14 6 -0.000356555 0.000430570 -0.000028610 15 1 -0.000437101 -0.000190302 0.000261262 16 1 0.000406405 -0.000222340 -0.000287013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461778 RMS 0.000199705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000873 at pt 176 Maximum DWI gradient std dev = 0.658698736 at pt 162 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.669446 0.734413 -0.224857 2 1 0 2.321610 1.191781 -0.968444 3 6 0 0.977108 1.546087 0.587076 4 1 0 1.066539 2.625694 0.509621 5 1 0 0.300530 1.170798 1.350148 6 6 0 1.658813 -0.736819 -0.233342 7 1 0 2.281820 -1.194771 -1.001176 8 6 0 0.981487 -1.548009 0.591629 9 1 0 0.340175 -1.172106 1.384311 10 1 0 1.049936 -2.627795 0.497225 11 6 0 -2.527802 -0.663835 -0.370618 12 1 0 -3.363443 -1.237203 0.024975 13 1 0 -1.688830 -1.233833 -0.760752 14 6 0 -2.528351 0.667995 -0.373994 15 1 0 -1.690014 1.236715 -0.767385 16 1 0 -3.364472 1.242730 0.018588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089690 0.000000 3 C 1.340664 2.086351 0.000000 4 H 2.116577 2.411636 1.086070 0.000000 5 H 2.131901 3.075886 1.086683 1.846613 0.000000 6 C 1.471295 2.167758 2.519815 3.494178 2.826902 7 H 2.167816 2.387107 3.425948 4.284316 3.879452 8 C 2.519800 3.425815 3.094103 4.175375 2.903612 9 H 2.826870 3.879368 2.903418 3.964337 2.343488 10 H 3.494229 4.284215 4.175484 5.253530 3.964643 11 C 4.426425 5.226615 4.252685 4.951274 3.785020 12 H 5.411068 6.261523 5.186814 5.897592 4.580311 13 H 3.929274 4.691521 4.080664 4.909364 3.767718 14 C 4.200970 4.914249 3.739377 4.187671 3.350827 15 H 3.439857 4.016911 3.007294 3.340448 2.906985 16 H 5.065371 5.771340 4.389137 4.667715 3.900060 6 7 8 9 10 6 C 0.000000 7 H 1.089691 0.000000 8 C 1.340663 2.086306 0.000000 9 H 2.131919 3.075881 1.086705 0.000000 10 H 2.116660 2.411701 1.086064 1.846541 0.000000 11 C 4.189501 4.879750 3.744702 3.400502 4.172589 12 H 5.053727 5.737925 4.392734 3.945734 4.651309 13 H 3.425186 3.978114 3.009690 2.953298 3.320614 14 C 4.418781 5.196248 4.261697 3.834846 4.942205 15 H 3.923606 4.662858 4.091275 3.814955 4.903163 16 H 5.405134 6.233935 5.196534 4.628287 5.890421 11 12 13 14 15 11 C 0.000000 12 H 1.087906 0.000000 13 H 1.086727 1.849785 0.000000 14 C 1.331835 2.118097 2.114551 0.000000 15 H 2.114569 3.090059 2.470557 1.086741 0.000000 16 H 2.118133 2.479941 3.090066 1.087906 1.849757 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0636169 1.6574580 1.2822873 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.6081620636 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.87D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= 0.000014 0.000000 0.000004 Rot= 1.000000 0.000004 0.000010 -0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574480375 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 0.000217229 -0.000000350 0.000054562 2 1 0.000030160 -0.000000191 0.000015296 3 6 0.000145828 -0.000002595 -0.000004593 4 1 0.000021356 -0.000000471 0.000008087 5 1 -0.000002189 -0.000000128 -0.000013568 6 6 0.000105988 -0.000000159 -0.000043913 7 1 -0.000006907 0.000000465 -0.000016586 8 6 0.000222747 -0.000004306 0.000047529 9 1 0.000037987 -0.000000779 0.000019598 10 1 0.000008939 -0.000000195 -0.000004037 11 6 -0.000324642 -0.000000091 -0.000008729 12 1 -0.000048731 0.000001972 -0.000059784 13 1 -0.000004096 0.000002884 0.000060434 14 6 -0.000344270 0.000007517 -0.000043519 15 1 -0.000007473 -0.000001573 0.000054587 16 1 -0.000051924 -0.000002001 -0.000065363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344270 RMS 0.000089698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000496 Magnitude of corrector gradient = 0.0006246928 Magnitude of analytic gradient = 0.0006214479 Magnitude of difference = 0.0000156726 Angle between gradients (degrees)= 1.4100 Pt 44 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000996 at pt 166 Maximum DWI gradient std dev = 0.966526514 at pt 208 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28565 NET REACTION COORDINATE UP TO THIS POINT = 12.61013 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.682521 0.734361 -0.220540 2 1 0 2.346658 1.191701 -0.953623 3 6 0 0.984134 1.545812 0.586427 4 1 0 1.082498 2.625264 0.517252 5 1 0 0.292923 1.170429 1.336513 6 6 0 1.662759 -0.736809 -0.237123 7 1 0 2.270551 -1.194371 -1.017522 8 6 0 0.994860 -1.548305 0.595264 9 1 0 0.372025 -1.172676 1.403089 10 1 0 1.053757 -2.627993 0.492989 11 6 0 -2.545091 -0.663514 -0.370979 12 1 0 -3.394657 -1.237175 -0.005003 13 1 0 -1.690744 -1.233069 -0.729141 14 6 0 -2.547252 0.668282 -0.377120 15 1 0 -1.695063 1.237133 -0.741249 16 1 0 -3.398677 1.242824 -0.016606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089793 0.000000 3 C 1.340669 2.086533 0.000000 4 H 2.116572 2.411779 1.086129 0.000000 5 H 2.132029 3.076199 1.086883 1.846933 0.000000 6 C 1.471397 2.168004 2.519748 3.494184 2.826719 7 H 2.168172 2.388140 3.425803 4.284462 3.878759 8 C 2.519717 3.425498 3.094149 4.175218 2.904080 9 H 2.826723 3.878601 2.903756 3.964068 2.345385 10 H 3.494266 4.284197 4.175432 5.253392 3.964645 11 C 4.455266 5.264077 4.272374 4.976387 3.785922 12 H 5.450793 6.305713 5.221937 5.936001 4.603745 13 H 3.938067 4.714925 4.075276 4.912342 3.738805 14 C 4.233186 4.955469 3.764196 4.219570 3.354890 15 H 3.454271 4.047551 3.006011 3.350459 2.876392 16 H 5.110646 5.821468 4.434466 4.719860 3.932440 6 7 8 9 10 6 C 0.000000 7 H 1.089861 0.000000 8 C 1.340702 2.086561 0.000000 9 H 2.132199 3.076400 1.087016 0.000000 10 H 2.116725 2.411951 1.086120 1.846886 0.000000 11 C 4.210617 4.887765 3.774617 3.451975 4.190146 12 H 5.087407 5.755138 4.441282 4.021788 4.687297 13 H 3.425543 3.971968 3.010962 2.967334 3.312356 14 C 4.440504 5.204884 4.290145 3.883356 4.958809 15 H 3.927539 4.659897 4.096415 3.831217 4.900873 16 H 5.439276 6.251553 5.240988 4.697699 5.921747 11 12 13 14 15 11 C 0.000000 12 H 1.088479 0.000000 13 H 1.087465 1.851408 0.000000 14 C 1.331812 2.118332 2.114866 0.000000 15 H 2.114736 3.090773 2.470236 1.087386 0.000000 16 H 2.118565 2.480030 3.091082 1.088575 1.851335 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0659383 1.6361305 1.2692808 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.2533700709 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.88D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000294 -0.000001 0.000003 Rot= 1.000000 -0.000047 0.000102 0.000021 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574544548 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-01 1.75D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.40D-02 4.65D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-04 2.78D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.40D-07 6.04D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.77D-11 1.97D-06. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.80D-14 2.97D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 242 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 0.000266849 -0.000005266 0.000069651 2 1 0.000002751 -0.000030299 0.000076813 3 6 0.000055815 -0.000013148 0.000015253 4 1 0.000011359 -0.000043484 0.000027864 5 1 0.000051904 0.000038429 -0.000105203 6 6 0.000044079 -0.000022417 -0.000120155 7 1 -0.000094587 0.000047177 0.000051236 8 6 0.000198210 0.000029313 0.000137712 9 1 0.000162913 -0.000060857 -0.000099179 10 1 -0.000013064 0.000043154 0.000010715 11 6 -0.000244470 -0.000344396 -0.000006504 12 1 0.000312083 0.000149780 -0.000202613 13 1 -0.000404019 0.000195396 0.000227174 14 6 -0.000343997 0.000356300 -0.000043677 15 1 -0.000359149 -0.000143576 0.000193798 16 1 0.000353322 -0.000196107 -0.000232883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404019 RMS 0.000175635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000658 at pt 186 Maximum DWI gradient std dev = 0.618898665 at pt 162 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.682040 0.734337 -0.220814 2 1 0 2.345547 1.191602 -0.954360 3 6 0 0.984042 1.545814 0.586429 4 1 0 1.081971 2.625225 0.517007 5 1 0 0.293655 1.170454 1.337057 6 6 0 1.662576 -0.736788 -0.237085 7 1 0 2.270651 -1.194294 -1.017058 8 6 0 0.994520 -1.548280 0.595098 9 1 0 0.371372 -1.172665 1.402344 10 1 0 1.053625 -2.627927 0.493206 11 6 0 -2.544592 -0.663525 -0.370815 12 1 0 -3.394773 -1.237260 -0.008131 13 1 0 -1.689708 -1.232980 -0.725788 14 6 0 -2.546692 0.668269 -0.376893 15 1 0 -1.693915 1.237188 -0.737815 16 1 0 -3.398687 1.242722 -0.019646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089689 0.000000 3 C 1.340648 2.086431 0.000000 4 H 2.116583 2.411808 1.086066 0.000000 5 H 2.131847 3.075922 1.086725 1.846696 0.000000 6 C 1.471343 2.167860 2.519694 3.494122 2.826560 7 H 2.167968 2.387894 3.425599 4.284279 3.878454 8 C 2.519669 3.425353 3.094123 4.175152 2.904002 9 H 2.826508 3.878296 2.903654 3.963930 2.345315 10 H 3.494216 4.284076 4.175362 5.253283 3.964510 11 C 4.454317 5.262650 4.271856 4.975547 3.786285 12 H 5.450363 6.304443 5.222357 5.935975 4.605553 13 H 3.936244 4.713187 4.073394 4.910447 3.737051 14 C 4.232127 4.953923 3.763529 4.218522 3.355203 15 H 3.452132 4.045519 3.003385 3.347651 2.874018 16 H 5.110060 5.820011 4.434806 4.719704 3.934369 6 7 8 9 10 6 C 0.000000 7 H 1.089690 0.000000 8 C 1.340652 2.086352 0.000000 9 H 2.131884 3.075913 1.086760 0.000000 10 H 2.116732 2.411919 1.086054 1.846562 0.000000 11 C 4.209931 4.887322 3.773738 3.450531 4.189580 12 H 5.087207 5.754721 4.441454 4.022121 4.687594 13 H 3.423864 3.971244 3.008194 2.963213 3.310242 14 C 4.439783 5.204397 4.289294 3.881986 4.958252 15 H 3.925983 4.659170 4.094285 3.827934 4.899337 16 H 5.438945 6.251022 5.240980 4.697817 5.921826 11 12 13 14 15 11 C 0.000000 12 H 1.087897 0.000000 13 H 1.086790 1.849945 0.000000 14 C 1.331810 2.118081 2.114450 0.000000 15 H 2.114486 3.090025 2.470201 1.086813 0.000000 16 H 2.118154 2.480012 3.090040 1.087896 1.849877 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0664328 1.6368158 1.2696629 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.2805677271 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.88D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= 0.000010 0.000000 0.000003 Rot= 1.000000 0.000004 0.000009 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574545585 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 0.000240046 -0.000002950 0.000095366 2 1 0.000043042 -0.000000753 0.000028966 3 6 0.000100849 -0.000008349 -0.000020218 4 1 0.000025422 -0.000001388 0.000014983 5 1 -0.000019108 -0.000000726 -0.000027920 6 6 0.000024552 0.000001891 -0.000093899 7 1 -0.000028673 0.000001360 -0.000032011 8 6 0.000249981 -0.000005091 0.000079574 9 1 0.000058397 -0.000001120 0.000035241 10 1 0.000001580 0.000000102 -0.000008168 11 6 -0.000279517 0.000004809 0.000002429 12 1 -0.000039712 0.000001272 -0.000049172 13 1 -0.000004127 0.000002984 0.000054243 14 6 -0.000316608 0.000009613 -0.000062990 15 1 -0.000010406 -0.000000153 0.000043218 16 1 -0.000045718 -0.000001502 -0.000059642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316608 RMS 0.000087080 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000289 Magnitude of corrector gradient = 0.0006052093 Magnitude of analytic gradient = 0.0006033062 Magnitude of difference = 0.0000106753 Angle between gradients (degrees)= 0.9960 Pt 45 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000755 at pt 176 Maximum DWI gradient std dev = 0.905877761 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28414 NET REACTION COORDINATE UP TO THIS POINT = 12.89427 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.695759 0.734125 -0.214258 2 1 0 2.378641 1.191151 -0.930421 3 6 0 0.987696 1.545192 0.584643 4 1 0 1.099570 2.624209 0.528877 5 1 0 0.273846 1.169610 1.313578 6 6 0 1.661557 -0.736649 -0.243541 7 1 0 2.245178 -1.193300 -1.043079 8 6 0 1.008481 -1.548615 0.600164 9 1 0 0.415110 -1.173421 1.430628 10 1 0 1.051842 -2.627960 0.486091 11 6 0 -2.557981 -0.662990 -0.370283 12 1 0 -3.417748 -1.237281 -0.030799 13 1 0 -1.691194 -1.231738 -0.698079 14 6 0 -2.562662 0.668756 -0.380828 15 1 0 -1.700408 1.238154 -0.718965 16 1 0 -3.426446 1.242728 -0.050740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089995 0.000000 3 C 1.340681 2.086982 0.000000 4 H 2.116627 2.412308 1.086233 0.000000 5 H 2.132080 3.076712 1.087193 1.847547 0.000000 6 C 1.471463 2.168507 2.519281 3.493970 2.825630 7 H 2.168818 2.390838 3.424920 4.284488 3.875993 8 C 2.519233 3.424375 3.093915 4.174426 2.904719 9 H 2.825675 3.875720 2.904204 3.962781 2.350202 10 H 3.494100 4.283983 4.174808 5.252560 3.963780 11 C 4.480020 5.303002 4.284831 4.999184 3.770021 12 H 5.483435 6.348601 5.246796 5.969129 4.607423 13 H 3.945903 4.742144 4.066100 4.915497 3.697921 14 C 4.262179 4.999143 3.782238 4.250094 3.341803 15 H 3.470263 4.084797 3.003261 3.364244 2.834362 16 H 5.149991 5.871587 4.469883 4.767522 3.944474 6 7 8 9 10 6 C 0.000000 7 H 1.090140 0.000000 8 C 1.340760 2.087084 0.000000 9 H 2.132426 3.077137 1.087441 0.000000 10 H 2.116878 2.412605 1.086222 1.847501 0.000000 11 C 4.222084 4.878957 3.800756 3.513274 4.198251 12 H 5.108350 5.752859 4.481801 4.102518 4.709395 13 H 3.419453 3.951649 3.012323 2.995215 3.297869 14 C 4.453991 5.198187 4.316496 3.942349 4.968352 15 H 3.927936 4.645930 4.104176 3.861588 4.896313 16 H 5.462864 6.251903 5.280516 4.773865 5.943524 11 12 13 14 15 11 C 0.000000 12 H 1.088237 0.000000 13 H 1.087311 1.851022 0.000000 14 C 1.331795 2.118176 2.114706 0.000000 15 H 2.114558 3.090406 2.469997 1.087213 0.000000 16 H 2.118514 2.480105 3.090814 1.088359 1.850879 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0681759 1.6197043 1.2593470 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.9903932845 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.90D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000229 -0.000001 0.000014 Rot= 1.000000 -0.000080 0.000077 0.000035 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574616137 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-01 1.74D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.41D-02 4.58D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D-04 2.80D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.45D-07 6.18D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.96D-11 1.99D-06. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.91D-14 3.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 241 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 0.000359611 -0.000002465 0.000092967 2 1 -0.000051548 -0.000083047 0.000178113 3 6 -0.000067210 -0.000039621 0.000053453 4 1 -0.000006843 -0.000111832 0.000057455 5 1 0.000157831 0.000105340 -0.000256421 6 6 -0.000024813 -0.000056300 -0.000226661 7 1 -0.000217731 0.000118297 0.000159633 8 6 0.000187130 0.000076340 0.000265590 9 1 0.000334617 -0.000149968 -0.000285044 10 1 -0.000042407 0.000112846 0.000037517 11 6 -0.000195562 -0.000210579 0.000008317 12 1 0.000184888 0.000083794 -0.000124744 13 1 -0.000284909 0.000145427 0.000161357 14 6 -0.000341817 0.000233166 -0.000070263 15 1 -0.000227922 -0.000077733 0.000115509 16 1 0.000236685 -0.000143666 -0.000166777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359611 RMS 0.000171429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000628 at pt 28 Maximum DWI gradient std dev = 0.453146690 at pt 170 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28376 NET REACTION COORDINATE UP TO THIS POINT = 13.17803 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.709002 0.733597 -0.206156 2 1 0 2.415653 1.189685 -0.899895 3 6 0 0.988247 1.544143 0.581843 4 1 0 1.116323 2.622246 0.543857 5 1 0 0.246321 1.168321 1.282537 6 6 0 1.656388 -0.736201 -0.251541 7 1 0 2.209435 -1.191077 -1.073894 8 6 0 1.021763 -1.548822 0.605549 9 1 0 0.465888 -1.174302 1.462325 10 1 0 1.044848 -2.627363 0.477744 11 6 0 -2.566981 -0.662283 -0.368784 12 1 0 -3.432810 -1.237446 -0.047278 13 1 0 -1.691294 -1.229974 -0.673384 14 6 0 -2.574878 0.669380 -0.385100 15 1 0 -1.706725 1.239654 -0.705754 16 1 0 -3.447471 1.242479 -0.078153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090250 0.000000 3 C 1.340676 2.087743 0.000000 4 H 2.116785 2.413484 1.086348 0.000000 5 H 2.131813 3.077250 1.087506 1.848364 0.000000 6 C 1.471440 2.169304 2.518116 3.493350 2.822922 7 H 2.169740 2.396002 3.422599 4.284091 3.869540 8 C 2.518055 3.421800 3.093238 4.172596 2.905596 9 H 2.822985 3.869122 2.904833 3.959852 2.359749 10 H 3.493548 4.283322 4.173189 5.250512 3.961383 11 C 4.500995 5.342144 4.290880 5.018742 3.740674 12 H 5.508946 6.389244 5.261062 5.995104 4.592617 13 H 3.954229 4.772114 4.056015 4.919755 3.651274 14 C 4.288096 5.043920 3.794212 4.278038 3.314984 15 H 3.488966 4.127250 3.002248 3.382704 2.787971 16 H 5.183103 5.920665 4.494685 4.808209 3.937141 6 7 8 9 10 6 C 0.000000 7 H 1.090429 0.000000 8 C 1.340786 2.087840 0.000000 9 H 2.132267 3.077766 1.087809 0.000000 10 H 2.117152 2.413868 1.086332 1.848237 0.000000 11 C 4.225643 4.857051 3.822873 3.579583 4.198030 12 H 5.117901 5.735069 4.512910 4.181236 4.717726 13 H 3.410094 3.921429 3.016291 3.036081 3.280893 14 C 4.460618 5.179323 4.340234 4.007293 4.971461 15 H 3.926939 4.623882 4.115795 3.904869 4.891385 16 H 5.476735 6.238131 5.313461 4.850596 5.955303 11 12 13 14 15 11 C 0.000000 12 H 1.088043 0.000000 13 H 1.087144 1.850660 0.000000 14 C 1.331787 2.118055 2.114563 0.000000 15 H 2.114463 3.090143 2.469889 1.087070 0.000000 16 H 2.118455 2.480161 3.090548 1.088154 1.850429 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0712229 1.6074733 1.2521126 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.8032822727 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.94D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000167 -0.000003 0.000028 Rot= 1.000000 -0.000113 0.000066 0.000048 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574704254 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-01 1.72D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.42D-02 4.65D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-04 2.81D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.49D-07 6.24D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 9.10D-11 1.97D-06. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.09D-14 3.27D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 241 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 0.000454935 0.000004329 0.000120514 2 1 -0.000117336 -0.000139890 0.000282500 3 6 -0.000184862 -0.000075669 0.000085977 4 1 -0.000030217 -0.000179372 0.000084340 5 1 0.000280525 0.000174642 -0.000404078 6 6 -0.000085649 -0.000077012 -0.000327375 7 1 -0.000321960 0.000183577 0.000261870 8 6 0.000196123 0.000113787 0.000375889 9 1 0.000474097 -0.000228999 -0.000456751 10 1 -0.000065021 0.000179635 0.000066559 11 6 -0.000169582 -0.000089694 0.000033107 12 1 0.000077875 0.000034118 -0.000066992 13 1 -0.000168110 0.000094295 0.000109800 14 6 -0.000341730 0.000125318 -0.000107489 15 1 -0.000120385 -0.000028780 0.000057511 16 1 0.000121296 -0.000090284 -0.000115383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474097 RMS 0.000206060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001136 at pt 23 Maximum DWI gradient std dev = 0.413065117 at pt 62 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28563 NET REACTION COORDINATE UP TO THIS POINT = 13.46367 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.721802 0.732752 -0.197135 2 1 0 2.453631 1.187101 -0.865754 3 6 0 0.987358 1.542722 0.578617 4 1 0 1.131677 2.619363 0.560757 5 1 0 0.216478 1.166736 1.247463 6 6 0 1.649096 -0.735397 -0.260052 7 1 0 2.168355 -1.187464 -1.105924 8 6 0 1.034818 -1.548912 0.610849 9 1 0 0.520552 -1.175420 1.493886 10 1 0 1.035252 -2.626094 0.469643 11 6 0 -2.573668 -0.661442 -0.366720 12 1 0 -3.443039 -1.237637 -0.057177 13 1 0 -1.691175 -1.227883 -0.653121 14 6 0 -2.585292 0.670089 -0.389884 15 1 0 -1.713774 1.241454 -0.699044 16 1 0 -3.464605 1.242084 -0.101009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090440 0.000000 3 C 1.340616 2.088691 0.000000 4 H 2.117061 2.415341 1.086417 0.000000 5 H 2.131010 3.077492 1.087647 1.849129 0.000000 6 C 1.471295 2.170288 2.516166 3.492258 2.818352 7 H 2.170838 2.403669 3.418530 4.283044 3.858823 8 C 2.516104 3.417478 3.092167 4.169701 2.906837 9 H 2.818452 3.858264 2.905842 3.955322 2.374632 10 H 3.492534 4.282002 4.170515 5.247134 3.957392 11 C 4.519248 5.379580 4.293356 5.035223 3.705771 12 H 5.529702 6.426808 5.269065 6.015506 4.568934 13 H 3.962377 4.801747 4.045735 4.923748 3.603548 14 C 4.311861 5.087681 3.803066 4.303399 3.282908 15 H 3.509113 4.171092 3.003214 3.403281 2.742325 16 H 5.212243 5.967694 4.513563 4.843618 3.921024 6 7 8 9 10 6 C 0.000000 7 H 1.090639 0.000000 8 C 1.340751 2.088746 0.000000 9 H 2.131556 3.078053 1.087989 0.000000 10 H 2.117545 2.415780 1.086398 1.848904 0.000000 11 C 4.224759 4.828033 3.842450 3.646948 4.193288 12 H 5.120864 5.708776 4.538100 4.256727 4.718097 13 H 3.399185 3.886211 3.021874 3.082877 3.263281 14 C 4.463440 5.153676 4.362412 4.074403 4.971112 15 H 3.925500 4.597403 4.129979 3.955052 4.886809 16 H 5.485040 6.216333 5.342398 4.926407 5.961305 11 12 13 14 15 11 C 0.000000 12 H 1.087945 0.000000 13 H 1.087049 1.850478 0.000000 14 C 1.331783 2.117981 2.114482 0.000000 15 H 2.114443 3.090023 2.469867 1.087006 0.000000 16 H 2.118438 2.480202 3.090407 1.088034 1.850150 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0755805 1.5976526 1.2464764 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.6675507840 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.00D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000138 -0.000003 0.000039 Rot= 1.000000 -0.000130 0.000050 0.000047 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574810634 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-01 1.69D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.43D-02 4.75D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-04 2.78D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.51D-07 6.23D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 9.17D-11 1.91D-06. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.32D-14 3.37D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 241 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 0.000505063 0.000004984 0.000147674 2 1 -0.000151708 -0.000167307 0.000330233 3 6 -0.000241740 -0.000100988 0.000088989 4 1 -0.000045034 -0.000208632 0.000094158 5 1 0.000344233 0.000206293 -0.000456328 6 6 -0.000133479 -0.000085344 -0.000383642 7 1 -0.000369105 0.000215985 0.000316307 8 6 0.000235455 0.000131612 0.000428700 9 1 0.000518918 -0.000265100 -0.000547473 10 1 -0.000070052 0.000208418 0.000084452 11 6 -0.000155473 -0.000018895 0.000060379 12 1 0.000025126 0.000011109 -0.000035729 13 1 -0.000100896 0.000066328 0.000083745 14 6 -0.000348220 0.000067321 -0.000147665 15 1 -0.000068812 -0.000006063 0.000025624 16 1 0.000055725 -0.000059721 -0.000089424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547473 RMS 0.000231087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001497 at pt 21 Maximum DWI gradient std dev = 0.393621868 at pt 263 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28642 NET REACTION COORDINATE UP TO THIS POINT = 13.75009 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.734129 0.731608 -0.187747 2 1 0 2.490509 1.183455 -0.830461 3 6 0 0.986313 1.541055 0.575476 4 1 0 1.145719 2.615749 0.578572 5 1 0 0.188079 1.165166 1.211495 6 6 0 1.640951 -0.734292 -0.268546 7 1 0 2.124979 -1.182503 -1.137267 8 6 0 1.048148 -1.549057 0.615844 9 1 0 0.577030 -1.177084 1.523323 10 1 0 1.025232 -2.624378 0.462554 11 6 0 -2.579347 -0.660412 -0.364004 12 1 0 -3.450746 -1.237929 -0.062896 13 1 0 -1.690818 -1.225227 -0.634391 14 6 0 -2.595549 0.670902 -0.395520 15 1 0 -1.722166 1.243658 -0.696679 16 1 0 -3.480788 1.241435 -0.122477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090577 0.000000 3 C 1.340501 2.089771 0.000000 4 H 2.117418 2.417705 1.086456 0.000000 5 H 2.129817 3.077516 1.087653 1.849826 0.000000 6 C 1.471079 2.171463 2.513589 3.490793 2.812347 7 H 2.172135 2.413608 3.412890 4.281328 3.844452 8 C 2.513515 3.411572 3.090995 4.166116 2.908871 9 H 2.812426 3.843676 2.907611 3.949879 2.394714 10 H 3.491141 4.280014 4.167145 5.242795 3.952516 11 C 4.535951 5.414875 4.294532 5.049534 3.670637 12 H 5.547756 6.461484 5.274255 6.032397 4.543125 13 H 3.969755 4.829461 4.035236 4.926492 3.556899 14 C 4.335085 5.130290 3.811789 4.327628 3.251980 15 H 3.530889 4.215229 3.007105 3.425443 2.701170 16 H 5.240185 6.013401 4.531214 4.876963 3.904597 6 7 8 9 10 6 C 0.000000 7 H 1.090804 0.000000 8 C 1.340672 2.089814 0.000000 9 H 2.130442 3.078135 1.088042 0.000000 10 H 2.118027 2.418237 1.086433 1.849534 0.000000 11 C 4.222023 4.795956 3.861154 3.713713 4.187284 12 H 5.120676 5.678561 4.560432 4.329292 4.715159 13 H 3.387557 3.849028 3.028183 3.130684 3.246204 14 C 4.465268 5.125298 4.384929 4.142736 4.970434 15 H 3.925065 4.569562 4.146880 4.009326 4.884027 16 H 5.491542 6.191114 5.370589 5.002377 5.965818 11 12 13 14 15 11 C 0.000000 12 H 1.087902 0.000000 13 H 1.087018 1.850437 0.000000 14 C 1.331785 2.117933 2.114451 0.000000 15 H 2.114454 3.089975 2.469870 1.086988 0.000000 16 H 2.118479 2.480262 3.090384 1.087984 1.849990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0808861 1.5885460 1.2413534 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.5514207071 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.08D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000128 -0.000001 0.000046 Rot= 1.000000 -0.000118 0.000034 0.000040 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574924744 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D-01 1.64D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.43D-02 4.83D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-04 2.73D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.53D-07 6.18D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 9.17D-11 1.80D-06. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.56D-14 3.60D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 242 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 0.000496297 0.000001118 0.000147932 2 1 -0.000166579 -0.000170753 0.000325918 3 6 -0.000233098 -0.000107122 0.000088732 4 1 -0.000053101 -0.000209367 0.000088755 5 1 0.000360744 0.000205359 -0.000429053 6 6 -0.000144487 -0.000094603 -0.000383457 7 1 -0.000369949 0.000225846 0.000347820 8 6 0.000268417 0.000135964 0.000418936 9 1 0.000495519 -0.000270434 -0.000583164 10 1 -0.000060555 0.000207944 0.000094022 11 6 -0.000139688 0.000022754 0.000085025 12 1 0.000006621 0.000002242 -0.000019471 13 1 -0.000076597 0.000058857 0.000074376 14 6 -0.000364254 0.000039374 -0.000184466 15 1 -0.000050498 0.000003531 0.000009004 16 1 0.000031208 -0.000050711 -0.000080910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583164 RMS 0.000232994 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= -0.0000369849 Current lowest Hessian eigenvalue = 0.0000058220 Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001584 at pt 19 Maximum DWI gradient std dev = 0.390113837 at pt 263 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28656 NET REACTION COORDINATE UP TO THIS POINT = 14.03665 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.745942 0.730216 -0.178421 2 1 0 2.524710 1.179033 -0.796178 3 6 0 0.986160 1.539170 0.573129 4 1 0 1.158806 2.611576 0.596760 5 1 0 0.163818 1.163614 1.177691 6 6 0 1.632910 -0.732986 -0.276717 7 1 0 2.081513 -1.176318 -1.166859 8 6 0 1.062304 -1.549548 0.620348 9 1 0 0.634037 -1.179752 1.549650 10 1 0 1.016738 -2.622629 0.456680 11 6 0 -2.584976 -0.659005 -0.360309 12 1 0 -3.457506 -1.238309 -0.066051 13 1 0 -1.690133 -1.221584 -0.614096 14 6 0 -2.607155 0.671934 -0.402724 15 1 0 -1.732772 1.246555 -0.697386 16 1 0 -3.498606 1.240412 -0.146100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090661 0.000000 3 C 1.340337 2.090894 0.000000 4 H 2.117818 2.420362 1.086472 0.000000 5 H 2.128377 3.077370 1.087558 1.850426 0.000000 6 C 1.470850 2.172778 2.510620 3.489102 2.805463 7 H 2.173589 2.425182 3.406058 4.279005 3.827499 8 C 2.510522 3.404459 3.090018 4.162311 2.911899 9 H 2.805449 3.826412 2.910348 3.944307 2.418848 10 H 3.489507 4.277414 4.163540 5.238006 3.947526 11 C 4.551908 5.447684 4.296078 5.062468 3.639128 12 H 5.564494 6.493346 5.279120 6.047418 4.519969 13 H 3.975670 4.853970 4.024153 4.927042 3.512379 14 C 4.359262 5.171847 3.823127 4.352430 3.227655 15 H 3.554910 4.259164 3.015364 3.449539 2.668304 16 H 5.269405 6.058606 4.551886 4.911559 3.895083 6 7 8 9 10 6 C 0.000000 7 H 1.090936 0.000000 8 C 1.340556 2.090980 0.000000 9 H 2.129076 3.078087 1.088009 0.000000 10 H 2.118558 2.421041 1.086446 1.850118 0.000000 11 C 4.219362 4.763849 3.880387 3.779043 4.182779 12 H 5.119772 5.647685 4.582215 4.399392 4.712584 13 H 3.375673 3.812205 3.034357 3.175739 3.230579 14 C 4.468538 5.097406 4.409829 4.212581 4.972457 15 H 3.927258 4.543070 4.167381 4.066685 4.884901 16 H 5.499437 6.166057 5.401224 5.080502 5.972835 11 12 13 14 15 11 C 0.000000 12 H 1.087883 0.000000 13 H 1.087036 1.850470 0.000000 14 C 1.331799 2.117893 2.114478 0.000000 15 H 2.114481 3.089958 2.469912 1.086997 0.000000 16 H 2.118581 2.480354 3.090472 1.087983 1.849898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0864128 1.5787597 1.2358511 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.4263822734 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.17D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000131 0.000003 0.000051 Rot= 1.000000 -0.000096 0.000025 0.000031 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.575031234 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D-01 1.59D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.43D-02 4.89D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-04 2.67D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.54D-07 6.09D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 9.12D-11 1.65D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.77D-14 3.71D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 243 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 0.000425073 -0.000005806 0.000107693 2 1 -0.000163537 -0.000152499 0.000275255 3 6 -0.000169768 -0.000092668 0.000103889 4 1 -0.000054048 -0.000188476 0.000071469 5 1 0.000334535 0.000178555 -0.000344583 6 6 -0.000107456 -0.000109039 -0.000327491 7 1 -0.000332325 0.000218257 0.000365963 8 6 0.000271554 0.000130203 0.000357697 9 1 0.000426474 -0.000255542 -0.000579749 10 1 -0.000041213 0.000185221 0.000095327 11 6 -0.000118212 0.000058394 0.000103396 12 1 0.000003072 -0.000001169 -0.000010500 13 1 -0.000081795 0.000067358 0.000074078 14 6 -0.000381982 0.000018002 -0.000210833 15 1 -0.000046219 0.000008177 0.000000276 16 1 0.000035847 -0.000058969 -0.000081885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579749 RMS 0.000213666 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001387 at pt 17 Maximum DWI gradient std dev = 0.404721276 at pt 131 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28634 NET REACTION COORDINATE UP TO THIS POINT = 14.32298 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.756819 0.728726 -0.169921 2 1 0 2.553623 1.174600 -0.766423 3 6 0 0.987928 1.537006 0.572675 4 1 0 1.171086 2.607083 0.614608 5 1 0 0.146747 1.161753 1.150553 6 6 0 1.626310 -0.731659 -0.284126 7 1 0 2.041563 -1.169278 -1.193126 8 6 0 1.077767 -1.550841 0.624028 9 1 0 0.689192 -1.184103 1.571624 10 1 0 1.012412 -2.621559 0.451973 11 6 0 -2.591422 -0.656867 -0.354990 12 1 0 -3.464540 -1.238607 -0.067384 13 1 0 -1.689103 -1.216298 -0.588828 14 6 0 -2.621641 0.673383 -0.412558 15 1 0 -1.746730 1.250531 -0.700765 16 1 0 -3.520509 1.238885 -0.175777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090649 0.000000 3 C 1.340134 2.091870 0.000000 4 H 2.118205 2.422945 1.086449 0.000000 5 H 2.126851 3.077014 1.087356 1.850808 0.000000 6 C 1.470646 2.174016 2.507684 3.487428 2.798646 7 H 2.174959 2.436811 3.398848 4.276276 3.810100 8 C 2.507567 3.396989 3.089580 4.158982 2.915852 9 H 2.798522 3.808681 2.914031 3.939695 2.444297 10 H 3.487879 4.274417 4.160388 5.233577 3.943455 11 C 4.567419 5.476773 4.299464 5.074442 3.615468 12 H 5.580636 6.521542 5.285658 6.061640 4.504053 13 H 3.979067 4.873260 4.012015 4.924143 3.471443 14 C 4.385527 5.211507 3.839990 4.379389 3.216488 15 H 3.581750 4.301525 3.030194 3.476218 2.649626 16 H 5.301932 6.103120 4.579854 4.950529 3.900496 6 7 8 9 10 6 C 0.000000 7 H 1.090975 0.000000 8 C 1.340411 2.092019 0.000000 9 H 2.127605 3.077819 1.087854 0.000000 10 H 2.119064 2.423762 1.086421 1.850505 0.000000 11 C 4.218990 4.735988 3.901360 3.840865 4.183159 12 H 5.120617 5.620433 4.605225 4.465737 4.714381 13 H 3.364473 3.779584 3.039492 3.213235 3.218107 14 C 4.476128 5.074461 4.439291 4.283555 4.981004 15 H 3.934471 4.522064 4.192916 4.126126 4.892316 16 H 5.512216 6.145802 5.437499 5.161963 5.987025 11 12 13 14 15 11 C 0.000000 12 H 1.087876 0.000000 13 H 1.087117 1.850562 0.000000 14 C 1.331838 2.117860 2.114614 0.000000 15 H 2.114529 3.089960 2.470040 1.087029 0.000000 16 H 2.118772 2.480493 3.090725 1.088035 1.849875 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0909006 1.5669787 1.2291213 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.2626778665 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.25D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000140 0.000007 0.000050 Rot= 1.000000 -0.000062 0.000019 0.000020 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.575117976 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-01 1.54D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.43D-02 4.93D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-04 2.60D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.54D-07 6.00D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 9.03D-11 1.49D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.91D-14 3.73D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 243 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 0.000301018 -0.000016488 0.000046581 2 1 -0.000123386 -0.000106801 0.000179637 3 6 -0.000073937 -0.000062822 0.000120840 4 1 -0.000042223 -0.000141928 0.000046515 5 1 0.000244732 0.000124435 -0.000213005 6 6 -0.000039899 -0.000121413 -0.000224313 7 1 -0.000255758 0.000183634 0.000341393 8 6 0.000250038 0.000111593 0.000250419 9 1 0.000318766 -0.000211598 -0.000505079 10 1 -0.000017841 0.000135027 0.000080560 11 6 -0.000085027 0.000106586 0.000109539 12 1 0.000006267 -0.000002827 -0.000006570 13 1 -0.000117085 0.000097445 0.000081221 14 6 -0.000392181 -0.000017149 -0.000215619 15 1 -0.000047195 0.000010960 -0.000002582 16 1 0.000073711 -0.000088652 -0.000089537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505079 RMS 0.000173931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000909 at pt 19 Maximum DWI gradient std dev = 0.432090300 at pt 130 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28541 NET REACTION COORDINATE UP TO THIS POINT = 14.60839 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.765522 0.727442 -0.163648 2 1 0 2.572860 1.171734 -0.746808 3 6 0 0.992069 1.534384 0.575319 4 1 0 1.181682 2.602662 0.630480 5 1 0 0.140012 1.158807 1.136311 6 6 0 1.623095 -0.730670 -0.290008 7 1 0 2.011441 -1.162448 -1.213423 8 6 0 1.094393 -1.553401 0.626438 9 1 0 0.737260 -1.190552 1.587447 10 1 0 1.015458 -2.622138 0.448329 11 6 0 -2.599164 -0.653530 -0.347466 12 1 0 -3.472789 -1.238403 -0.067842 13 1 0 -1.687696 -1.208635 -0.555523 14 6 0 -2.639554 0.675467 -0.425684 15 1 0 -1.764084 1.255821 -0.705884 16 1 0 -3.547563 1.236823 -0.214735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090535 0.000000 3 C 1.339947 2.092471 0.000000 4 H 2.118481 2.424841 1.086377 0.000000 5 H 2.125618 3.076533 1.087093 1.850854 0.000000 6 C 1.470491 2.174825 2.505485 3.486151 2.793572 7 H 2.175819 2.445676 3.392878 4.273703 3.796277 8 C 2.505373 3.390875 3.089903 4.156982 2.920083 9 H 2.793270 3.794544 2.917979 3.937228 2.465707 10 H 3.486660 4.271688 4.158527 5.230616 3.941480 11 C 4.581632 5.499172 4.305282 5.084679 3.604059 12 H 5.595858 6.543671 5.294994 6.074992 4.499880 13 H 3.978276 4.884168 3.998012 4.915885 3.436219 14 C 4.413169 5.245823 3.863732 4.408107 3.224814 15 H 3.609893 4.337953 3.052124 3.503910 2.651164 16 H 5.337692 6.143853 4.617466 4.994564 3.928056 6 7 8 9 10 6 C 0.000000 7 H 1.090843 0.000000 8 C 1.340256 2.092584 0.000000 9 H 2.126272 3.077206 1.087539 0.000000 10 H 2.119437 2.425715 1.086348 1.850520 0.000000 11 C 4.223354 4.718745 3.924362 3.894098 4.192159 12 H 5.125932 5.603115 4.630377 4.524023 4.724988 13 H 3.355635 3.757470 3.042353 3.236211 3.211347 14 C 4.490635 5.062629 4.474055 4.351734 4.999721 15 H 3.948681 4.512229 4.223470 4.183399 4.908831 16 H 5.532848 6.136481 5.480938 5.244018 6.012686 11 12 13 14 15 11 C 0.000000 12 H 1.087881 0.000000 13 H 1.087291 1.850749 0.000000 14 C 1.331910 2.117836 2.114884 0.000000 15 H 2.114579 3.089971 2.470220 1.087092 0.000000 16 H 2.119084 2.480708 3.091198 1.088164 1.849969 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0927578 1.5526758 1.2208028 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.0414652182 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.32D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000146 0.000014 0.000040 Rot= 1.000000 -0.000012 0.000016 -0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.575183033 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-01 1.50D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.42D-02 4.94D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-04 2.55D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.54D-07 5.93D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.93D-11 1.50D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.96D-14 3.71D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 243 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 0.000159573 -0.000025299 0.000015414 2 1 -0.000043123 -0.000040370 0.000066053 3 6 0.000016987 -0.000038745 0.000107929 4 1 -0.000016382 -0.000071813 0.000022904 5 1 0.000099991 0.000047755 -0.000070911 6 6 0.000008823 -0.000110038 -0.000106202 7 1 -0.000150249 0.000113396 0.000231728 8 6 0.000229315 0.000075149 0.000118129 9 1 0.000188322 -0.000128816 -0.000322232 10 1 0.000001212 0.000061193 0.000044615 11 6 -0.000029857 0.000169810 0.000097869 12 1 0.000017423 -0.000004329 -0.000007828 13 1 -0.000195417 0.000155815 0.000093935 14 6 -0.000390758 -0.000069138 -0.000189213 15 1 -0.000054492 0.000012863 0.000000319 16 1 0.000158634 -0.000147436 -0.000102510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390758 RMS 0.000127647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000420 at pt 17 Maximum DWI gradient std dev = 0.416999682 at pt 173 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28431 NET REACTION COORDINATE UP TO THIS POINT = 14.89270 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.771156 0.726579 -0.160208 2 1 0 2.581254 1.171618 -0.738844 3 6 0 0.997112 1.531011 0.580696 4 1 0 1.188897 2.598430 0.643339 5 1 0 0.141914 1.153731 1.135509 6 6 0 1.623730 -0.730274 -0.294191 7 1 0 1.993654 -1.156936 -1.227296 8 6 0 1.111410 -1.557057 0.627736 9 1 0 0.775458 -1.198292 1.597568 10 1 0 1.026041 -2.624567 0.445620 11 6 0 -2.607663 -0.648824 -0.338160 12 1 0 -3.482032 -1.237126 -0.068177 13 1 0 -1.686382 -1.198697 -0.515633 14 6 0 -2.658803 0.678177 -0.441038 15 1 0 -1.782455 1.261994 -0.711419 16 1 0 -3.576673 1.234469 -0.260938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090476 0.000000 3 C 1.339848 2.092810 0.000000 4 H 2.118618 2.425877 1.086319 0.000000 5 H 2.125034 3.076345 1.086978 1.850827 0.000000 6 C 1.470410 2.175261 2.504294 3.485444 2.790932 7 H 2.176192 2.450719 3.389246 4.271965 3.788267 8 C 2.504220 3.387277 3.090541 4.156239 2.923377 9 H 2.790398 3.786316 2.921002 3.936570 2.479292 10 H 3.486030 4.269972 4.157873 5.229275 3.941214 11 C 4.593197 5.513566 4.311657 5.091353 3.602926 12 H 5.608973 6.558603 5.305313 6.085665 4.505334 13 H 3.973359 4.886812 3.981756 4.901900 3.406296 14 C 4.439115 5.271657 3.890627 4.434867 3.248948 15 H 3.635746 4.364731 3.076999 3.528508 2.669468 16 H 5.372837 6.176764 4.660021 5.038727 3.972968 6 7 8 9 10 6 C 0.000000 7 H 1.090673 0.000000 8 C 1.340147 2.092748 0.000000 9 H 2.125408 3.076616 1.087268 0.000000 10 H 2.119646 2.426698 1.086292 1.850416 0.000000 11 C 4.232406 4.713900 3.948335 3.936301 4.209713 12 H 5.135834 5.597599 4.656861 4.571918 4.744650 13 H 3.350418 3.748449 3.043576 3.244423 3.211597 14 C 4.510586 5.062726 4.511436 4.412618 5.027162 15 H 3.968036 4.514017 4.256154 4.234070 4.932722 16 H 5.559273 6.138502 5.528154 5.321036 6.047840 11 12 13 14 15 11 C 0.000000 12 H 1.087892 0.000000 13 H 1.087481 1.850959 0.000000 14 C 1.331965 2.117809 2.115141 0.000000 15 H 2.114596 3.089971 2.470336 1.087168 0.000000 16 H 2.119372 2.480906 3.091661 1.088294 1.850111 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0920905 1.5373009 1.2118374 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 196.7852356593 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.36D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000141 0.000022 0.000030 Rot= 1.000000 0.000038 0.000016 -0.000025 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.575233217 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-01 1.48D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.42D-02 4.94D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-04 2.52D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.53D-07 5.89D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.85D-11 1.49D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.96D-14 3.67D-08. InvSVY: IOpt=1 It= 1 EMax= 6.94D-16 Solved reduced A of dimension 243 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 0.000061952 -0.000015781 0.000015726 2 1 -0.000000592 -0.000002158 0.000008447 3 6 0.000049508 -0.000043012 0.000080082 4 1 -0.000000401 -0.000023428 0.000011014 5 1 0.000019636 0.000001839 -0.000001971 6 6 0.000022234 -0.000080873 -0.000032148 7 1 -0.000068920 0.000050151 0.000112950 8 6 0.000212973 0.000036432 0.000028214 9 1 0.000094788 -0.000057815 -0.000150854 10 1 0.000010878 0.000012338 0.000013990 11 6 0.000025297 0.000214346 0.000076025 12 1 0.000031990 -0.000005408 -0.000009566 13 1 -0.000274963 0.000208550 0.000097571 14 6 -0.000368030 -0.000106489 -0.000146367 15 1 -0.000063924 0.000013738 0.000003643 16 1 0.000247573 -0.000202432 -0.000106753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368030 RMS 0.000111393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000211 at pt 48 Maximum DWI gradient std dev = 0.423325808 at pt 261 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28544 NET REACTION COORDINATE UP TO THIS POINT = 15.17814 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.774156 0.726004 -0.158606 2 1 0 2.582342 1.173773 -0.737851 3 6 0 1.001175 1.526710 0.587349 4 1 0 1.192104 2.594015 0.654144 5 1 0 0.147358 1.146238 1.142152 6 6 0 1.626653 -0.730367 -0.297429 7 1 0 1.983562 -1.152516 -1.237546 8 6 0 1.128958 -1.561444 0.628582 9 1 0 0.807878 -1.206655 1.604780 10 1 0 1.041794 -2.628305 0.443619 11 6 0 -2.616229 -0.642824 -0.327792 12 1 0 -3.491344 -1.234356 -0.067465 13 1 0 -1.685906 -1.187088 -0.473134 14 6 0 -2.677254 0.681432 -0.457373 15 1 0 -1.800010 1.268491 -0.717868 16 1 0 -3.604255 1.232225 -0.309854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090498 0.000000 3 C 1.339805 2.093038 0.000000 4 H 2.118681 2.426417 1.086303 0.000000 5 H 2.124862 3.076413 1.087000 1.850866 0.000000 6 C 1.470390 2.175560 2.503688 3.485088 2.789687 7 H 2.176419 2.453538 3.387267 4.270994 3.784029 8 C 2.503670 3.385391 3.091072 4.156017 2.925548 9 H 2.788977 3.781941 2.922980 3.936551 2.487251 10 H 3.485745 4.269069 4.157699 5.228723 3.941464 11 C 4.601934 5.522075 4.316245 5.093596 3.605397 12 H 5.619324 6.567964 5.313660 6.091947 4.513374 13 H 3.966217 4.884842 3.963549 4.883690 3.378522 14 C 4.461647 5.290030 3.916219 4.457058 3.279169 15 H 3.658104 4.383421 3.101113 3.548545 2.695711 16 H 5.404298 6.201660 4.701242 5.078270 4.023719 6 7 8 9 10 6 C 0.000000 7 H 1.090602 0.000000 8 C 1.340106 2.092845 0.000000 9 H 2.125004 3.076358 1.087166 0.000000 10 H 2.119760 2.427178 1.086278 1.850432 0.000000 11 C 4.243894 4.716515 3.973026 3.972059 4.233006 12 H 5.147891 5.599141 4.683872 4.613077 4.770078 13 H 3.348509 3.748402 3.045879 3.246085 3.218368 14 C 4.532370 5.069047 4.549400 4.468052 5.059394 15 H 3.989263 4.521809 4.289559 4.280435 4.960839 16 H 5.586978 6.145836 5.575711 5.392669 6.087461 11 12 13 14 15 11 C 0.000000 12 H 1.087890 0.000000 13 H 1.087588 1.851055 0.000000 14 C 1.331980 2.117785 2.115274 0.000000 15 H 2.114592 3.089964 2.470381 1.087223 0.000000 16 H 2.119511 2.481032 3.091892 1.088332 1.850160 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0903214 1.5223670 1.2032363 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 196.5281201175 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.39D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New Part2\631G\irc 200.chk" B after Tr= -0.000125 0.000029 0.000027 Rot= 1.000000 0.000067 0.000010 -0.000043 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.575274140 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D-01 1.47D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.41D-02 4.92D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-04 2.49D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.53D-07 5.87D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.78D-11 1.48D-06. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.94D-14 3.65D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 242 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 0.000014852 -0.000001777 0.000014590 2 1 -0.000003810 0.000002810 0.000001727 3 6 0.000035541 -0.000054058 0.000061298 4 1 0.000000319 -0.000009609 0.000007332 5 1 0.000011091 -0.000006264 0.000005761 6 6 0.000020141 -0.000065458 -0.000001268 7 1 -0.000035094 0.000022636 0.000060048 8 6 0.000194108 0.000020618 -0.000007320 9 1 0.000055819 -0.000028307 -0.000078772 10 1 0.000013931 -0.000000825 0.000002544 11 6 0.000056922 0.000241978 0.000054478 12 1 0.000035244 -0.000006081 -0.000006747 13 1 -0.000301379 0.000223660 0.000084387 14 6 -0.000320616 -0.000132982 -0.000106548 15 1 -0.000060683 0.000013935 0.000002172 16 1 0.000283613 -0.000220275 -0.000093683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320616 RMS 0.000107507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000317 at pt 33 Maximum DWI gradient std dev = 0.523803000 at pt 506 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28623 NET REACTION COORDINATE UP TO THIS POINT = 15.46437 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001289 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -234.543886 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00039 0.28666 3 -0.00143 0.57326 4 -0.00292 0.85988 5 -0.00467 1.14650 6 -0.00657 1.43314 7 -0.00851 1.71978 8 -0.01042 2.00643 9 -0.01227 2.29309 10 -0.01402 2.57976 11 -0.01565 2.86642 12 -0.01716 3.15309 13 -0.01855 3.43976 14 -0.01981 3.72643 15 -0.02095 4.01309 16 -0.02197 4.29976 17 -0.02289 4.58642 18 -0.02372 4.87308 19 -0.02445 5.15975 20 -0.02511 5.44641 21 -0.02569 5.73308 22 -0.02621 6.01975 23 -0.02667 6.30642 24 -0.02708 6.59308 25 -0.02745 6.87975 26 -0.02778 7.16641 27 -0.02807 7.45307 28 -0.02833 7.73972 29 -0.02856 8.02637 30 -0.02877 8.31301 31 -0.02896 8.59965 32 -0.02914 8.88628 33 -0.02930 9.17291 34 -0.02944 9.45953 35 -0.02958 9.74616 36 -0.02971 10.03279 37 -0.02984 10.31942 38 -0.02995 10.60604 39 -0.03007 10.89263 40 -0.03017 11.17917 41 -0.03027 11.46566 42 -0.03036 11.75207 43 -0.03045 12.03836 44 -0.03053 12.32448 45 -0.03059 12.61013 46 -0.03066 12.89427 47 -0.03073 13.17803 48 -0.03082 13.46367 49 -0.03093 13.75009 50 -0.03104 14.03665 51 -0.03115 14.32298 52 -0.03123 14.60839 53 -0.03130 14.89270 54 -0.03135 15.17814 55 -0.03139 15.46437 -------------------------------------------------------------------------- Total number of points: 54 Total number of gradient calculations: 65 Total number of Hessian calculations: 55 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.774156 0.726004 -0.158606 2 1 0 2.582342 1.173773 -0.737851 3 6 0 1.001175 1.526710 0.587349 4 1 0 1.192104 2.594015 0.654144 5 1 0 0.147358 1.146238 1.142152 6 6 0 1.626653 -0.730367 -0.297429 7 1 0 1.983562 -1.152516 -1.237546 8 6 0 1.128958 -1.561444 0.628582 9 1 0 0.807878 -1.206655 1.604780 10 1 0 1.041794 -2.628305 0.443619 11 6 0 -2.616229 -0.642824 -0.327792 12 1 0 -3.491344 -1.234356 -0.067465 13 1 0 -1.685906 -1.187088 -0.473134 14 6 0 -2.677254 0.681432 -0.457373 15 1 0 -1.800010 1.268491 -0.717868 16 1 0 -3.604255 1.232225 -0.309854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090498 0.000000 3 C 1.339805 2.093038 0.000000 4 H 2.118681 2.426417 1.086303 0.000000 5 H 2.124862 3.076413 1.087000 1.850866 0.000000 6 C 1.470390 2.175560 2.503688 3.485088 2.789687 7 H 2.176419 2.453538 3.387267 4.270994 3.784029 8 C 2.503670 3.385391 3.091072 4.156017 2.925548 9 H 2.788977 3.781941 2.922980 3.936551 2.487251 10 H 3.485745 4.269069 4.157699 5.228723 3.941464 11 C 4.601934 5.522075 4.316245 5.093596 3.605397 12 H 5.619324 6.567964 5.313660 6.091947 4.513374 13 H 3.966217 4.884842 3.963549 4.883690 3.378522 14 C 4.461647 5.290030 3.916219 4.457058 3.279169 15 H 3.658104 4.383421 3.101113 3.548545 2.695711 16 H 5.404298 6.201660 4.701242 5.078270 4.023719 6 7 8 9 10 6 C 0.000000 7 H 1.090602 0.000000 8 C 1.340106 2.092845 0.000000 9 H 2.125004 3.076358 1.087166 0.000000 10 H 2.119760 2.427178 1.086278 1.850432 0.000000 11 C 4.243894 4.716515 3.973026 3.972059 4.233006 12 H 5.147891 5.599141 4.683872 4.613077 4.770078 13 H 3.348509 3.748402 3.045879 3.246085 3.218368 14 C 4.532370 5.069047 4.549400 4.468052 5.059394 15 H 3.989263 4.521809 4.289559 4.280435 4.960839 16 H 5.586978 6.145836 5.575711 5.392669 6.087461 11 12 13 14 15 11 C 0.000000 12 H 1.087890 0.000000 13 H 1.087588 1.851055 0.000000 14 C 1.331980 2.117785 2.115274 0.000000 15 H 2.114592 3.089964 2.470381 1.087223 0.000000 16 H 2.119511 2.481032 3.091892 1.088332 1.850160 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0903214 1.5223670 1.2032363 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19486 -10.19407 -10.18487 -10.18370 -10.17868 Alpha occ. eigenvalues -- -10.17777 -0.80129 -0.74915 -0.72616 -0.61804 Alpha occ. eigenvalues -- -0.57156 -0.52934 -0.48837 -0.45942 -0.43504 Alpha occ. eigenvalues -- -0.42261 -0.41018 -0.36805 -0.34903 -0.34699 Alpha occ. eigenvalues -- -0.30931 -0.26151 -0.23300 Alpha virt. eigenvalues -- -0.02660 0.02284 0.07507 0.10670 0.12039 Alpha virt. eigenvalues -- 0.13421 0.14765 0.15149 0.16571 0.18106 Alpha virt. eigenvalues -- 0.19103 0.21092 0.25100 0.31223 0.33523 Alpha virt. eigenvalues -- 0.33881 0.40427 0.47110 0.49026 0.52254 Alpha virt. eigenvalues -- 0.53602 0.55741 0.57312 0.59371 0.60883 Alpha virt. eigenvalues -- 0.63558 0.64335 0.65530 0.66502 0.68439 Alpha virt. eigenvalues -- 0.69106 0.69717 0.71651 0.84236 0.85330 Alpha virt. eigenvalues -- 0.87144 0.87595 0.88712 0.89403 0.92447 Alpha virt. eigenvalues -- 0.93536 0.96031 0.97345 1.00683 1.04759 Alpha virt. eigenvalues -- 1.11096 1.11182 1.17124 1.21945 1.25506 Alpha virt. eigenvalues -- 1.26440 1.46782 1.50279 1.50560 1.51496 Alpha virt. eigenvalues -- 1.55226 1.65371 1.75693 1.78309 1.83810 Alpha virt. eigenvalues -- 1.89502 1.90242 1.95950 1.99552 2.01065 Alpha virt. eigenvalues -- 2.09463 2.10716 2.12886 2.22276 2.25538 Alpha virt. eigenvalues -- 2.29358 2.32826 2.39176 2.48269 2.51856 Alpha virt. eigenvalues -- 2.58692 2.66702 2.70439 2.71173 2.84566 Alpha virt. eigenvalues -- 3.04496 4.07072 4.12294 4.15002 4.22223 Alpha virt. eigenvalues -- 4.26653 4.45695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.776320 0.362958 0.658281 -0.023559 -0.033098 0.436509 2 H 0.362958 0.604091 -0.052293 -0.007706 0.005798 -0.045372 3 C 0.658281 -0.052293 5.047217 0.363053 0.364680 -0.039548 4 H -0.023559 -0.007706 0.363053 0.561240 -0.040822 0.004650 5 H -0.033098 0.005798 0.364680 -0.040822 0.549994 -0.011246 6 C 0.436509 -0.045372 -0.039548 0.004650 -0.011246 4.775140 7 H -0.045263 -0.004103 0.005324 -0.000171 0.000078 0.362665 8 C -0.039928 0.005285 -0.016786 0.000115 0.005298 0.658211 9 H -0.011198 0.000076 0.005657 -0.000117 0.002257 -0.033415 10 H 0.004675 -0.000171 0.000113 0.000002 -0.000106 -0.023635 11 C 0.000076 -0.000001 -0.000118 -0.000001 0.001121 -0.001038 12 H 0.000001 0.000000 -0.000001 0.000000 0.000001 0.000008 13 H -0.000205 0.000005 -0.000250 0.000004 0.000173 0.003043 14 C -0.000350 -0.000001 -0.002507 0.000001 0.002318 0.000049 15 H 0.001271 0.000002 0.004450 0.000029 0.000166 0.000008 16 H 0.000003 0.000000 0.000027 -0.000001 0.000003 0.000000 7 8 9 10 11 12 1 C -0.045263 -0.039928 -0.011198 0.004675 0.000076 0.000001 2 H -0.004103 0.005285 0.000076 -0.000171 -0.000001 0.000000 3 C 0.005324 -0.016786 0.005657 0.000113 -0.000118 -0.000001 4 H -0.000171 0.000115 -0.000117 0.000002 -0.000001 0.000000 5 H 0.000078 0.005298 0.002257 -0.000106 0.001121 0.000001 6 C 0.362665 0.658211 -0.033415 -0.023635 -0.001038 0.000008 7 H 0.604039 -0.052584 0.005922 -0.007698 -0.000009 0.000000 8 C -0.052584 5.035361 0.367743 0.363228 -0.002000 0.000034 9 H 0.005922 0.367743 0.556973 -0.041542 0.000040 0.000001 10 H -0.007698 0.363228 -0.041542 0.561213 -0.000057 -0.000002 11 C -0.000009 -0.002000 0.000040 -0.000057 4.936719 0.375125 12 H 0.000000 0.000034 0.000001 -0.000002 0.375125 0.569607 13 H 0.000038 0.006860 -0.000018 0.000221 0.369997 -0.041909 14 C 0.000004 0.000107 -0.000008 0.000004 0.685410 -0.037111 15 H -0.000016 -0.000128 -0.000018 -0.000003 -0.034105 0.005105 16 H 0.000000 0.000000 0.000000 0.000000 -0.036862 -0.008787 13 14 15 16 1 C -0.000205 -0.000350 0.001271 0.000003 2 H 0.000005 -0.000001 0.000002 0.000000 3 C -0.000250 -0.002507 0.004450 0.000027 4 H 0.000004 0.000001 0.000029 -0.000001 5 H 0.000173 0.002318 0.000166 0.000003 6 C 0.003043 0.000049 0.000008 0.000000 7 H 0.000038 0.000004 -0.000016 0.000000 8 C 0.006860 0.000107 -0.000128 0.000000 9 H -0.000018 -0.000008 -0.000018 0.000000 10 H 0.000221 0.000004 -0.000003 0.000000 11 C 0.369997 0.685410 -0.034105 -0.036862 12 H -0.041909 -0.037111 0.005105 -0.008787 13 H 0.547855 -0.033426 -0.008859 0.005008 14 C -0.033426 4.931734 0.372481 0.375852 15 H -0.008859 0.372481 0.551765 -0.042507 16 H 0.005008 0.375852 -0.042507 0.568806 Mulliken charges: 1 1 C -0.086491 2 H 0.131432 3 C -0.337298 4 H 0.143282 5 H 0.153386 6 C -0.086031 7 H 0.131774 8 C -0.330816 9 H 0.147649 10 H 0.143756 11 C -0.294296 12 H 0.137927 13 H 0.151465 14 C -0.294557 15 H 0.150360 16 H 0.138459 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044941 3 C -0.040630 6 C 0.045743 8 C -0.039411 11 C -0.004905 14 C -0.005738 APT charges: 1 1 C -0.574878 2 H 0.558302 3 C -0.750487 4 H 0.594461 5 H 0.175527 6 C -0.589979 7 H 0.475913 8 C -0.723298 9 H 0.299789 10 H 0.541133 11 C -0.792705 12 H 0.683174 13 H 0.054245 14 C -0.746588 15 H 0.083741 16 H 0.711649 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016576 3 C 0.019501 6 C -0.114066 8 C 0.117625 11 C -0.055286 14 C 0.048802 Electronic spatial extent (au): = 1002.7258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2911 Y= -0.0140 Z= -0.0386 Tot= 0.2939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0989 YY= -34.9653 ZZ= -39.2861 XY= 0.4204 XZ= -2.8953 YZ= 0.0977 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6488 YY= 2.4848 ZZ= -1.8360 XY= 0.4204 XZ= -2.8953 YZ= 0.0977 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.0255 YYY= -0.0996 ZZZ= 1.4361 XYY= 0.8997 XXY= 3.1819 XXZ= -3.8584 XZZ= 5.6952 YZZ= -1.0840 YYZ= 0.3028 XYZ= 1.0916 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -889.1945 YYYY= -330.3396 ZZZZ= -109.8240 XXXY= 11.7199 XXXZ= -71.0373 YYYX= 8.0178 YYYZ= 4.5397 ZZZX= -53.2600 ZZZY= 0.9036 XXYY= -201.6438 XXZZ= -185.5646 YYZZ= -78.5379 XXYZ= -1.5919 YYXZ= -16.4540 ZZXY= -0.7871 N-N= 1.965281201175D+02 E-N=-9.349292575935D+02 KE= 2.321609614135D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.815 -1.640 133.950 -23.308 -3.487 66.269 This type of calculation cannot be archived. THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 2 hours 34 minutes 20.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 21 14:22:50 2015.