Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9496. 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 24-Nov-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.ch k Default route: MaxDisk=10GB --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------ boat_f ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.17845 1.20625 1.07038 C -0.4141 0.00002 1.38971 C 0.17845 -1.20628 1.07 C 0.17845 -1.20628 -1.07 C -0.4141 0.00002 -1.38971 C 0.17845 1.20625 -1.07038 H -0.34044 2.12383 1.2756 H -1.4756 0. 1.56811 H -1.4756 0. -1.56811 H 1.24975 1.28085 -1.09628 H -0.34044 2.12383 -1.2756 H 1.24975 1.28085 1.09628 H -0.34021 -2.12391 1.27559 H 1.24977 -1.28073 1.09605 H 1.24977 -1.28073 -1.09605 H -0.34021 -2.12391 -1.27559 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178446 1.206249 1.070375 2 6 0 -0.414104 0.000017 1.389707 3 6 0 0.178446 -1.206275 1.069999 4 6 0 0.178446 -1.206275 -1.069999 5 6 0 -0.414104 0.000017 -1.389707 6 6 0 0.178446 1.206249 -1.070375 7 1 0 -0.340439 2.123830 1.275598 8 1 0 -1.475605 0.000003 1.568113 9 1 0 -1.475605 0.000003 -1.568113 10 1 0 1.249752 1.280854 -1.096281 11 1 0 -0.340439 2.123830 -1.275598 12 1 0 1.249752 1.280854 1.096281 13 1 0 -0.340210 -2.123910 1.275592 14 1 0 1.249774 -1.280725 1.096049 15 1 0 1.249774 -1.280725 -1.096049 16 1 0 -0.340210 -2.123910 -1.275592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381334 0.000000 3 C 2.412525 1.381474 0.000000 4 C 3.225132 2.802929 2.139999 0.000000 5 C 2.803233 2.779414 2.802929 1.381474 0.000000 6 C 2.140750 2.803233 3.225132 2.412525 1.381334 7 H 1.073924 2.128151 3.376553 4.106174 3.408791 8 H 2.106812 1.076388 2.106919 3.339255 3.142528 9 H 3.339541 3.142528 3.339255 2.106919 1.076388 10 H 2.418193 3.254089 3.467892 2.708173 2.120156 11 H 2.571923 3.408791 4.106174 3.376553 2.128151 12 H 1.074213 2.120156 2.708173 3.467892 3.254089 13 H 3.376548 2.128274 1.073930 2.571548 3.408863 14 H 2.708033 2.120148 1.074228 2.417654 3.253886 15 H 3.467878 3.253886 2.417654 1.074228 2.120148 16 H 4.106401 3.408863 2.571548 1.073930 2.128274 6 7 8 9 10 6 C 0.000000 7 H 2.571923 0.000000 8 H 3.339541 2.425862 0.000000 9 H 2.106812 3.726383 3.136225 0.000000 10 H 1.074213 2.977436 4.020838 3.048077 0.000000 11 H 1.073924 2.551196 3.726383 2.425862 1.808721 12 H 2.418193 1.808721 3.048077 4.020838 2.192561 13 H 4.106401 4.247739 2.426045 3.726498 4.443667 14 H 3.467878 3.761916 3.048081 4.020660 3.371646 15 H 2.708033 4.443476 4.020660 3.048081 2.561579 16 H 3.376548 4.954984 3.726498 2.426045 3.761987 11 12 13 14 15 11 H 0.000000 12 H 2.977436 0.000000 13 H 4.954984 3.761987 0.000000 14 H 4.443476 2.561579 1.808659 0.000000 15 H 3.761916 3.371646 2.977195 2.192097 0.000000 16 H 4.247739 4.443667 2.551185 2.977195 1.808659 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5353325 3.7581389 2.3802035 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8305280205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724435. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802002 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-02 8.36D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-03 1.62D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-05 1.38D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 9.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-12 4.28D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-14 2.59D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16950 -11.16894 -11.16861 -11.16832 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03910 -0.94463 -0.87850 Alpha occ. eigenvalues -- -0.77583 -0.72506 -0.66474 -0.62741 -0.61204 Alpha occ. eigenvalues -- -0.56351 -0.54063 -0.52300 -0.50442 -0.48510 Alpha occ. eigenvalues -- -0.47672 -0.31332 -0.29215 Alpha virt. eigenvalues -- 0.14574 0.17058 0.26435 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31835 0.34064 0.35699 0.37646 0.38689 Alpha virt. eigenvalues -- 0.38930 0.42539 0.43030 0.48116 0.53558 Alpha virt. eigenvalues -- 0.59318 0.63301 0.84113 0.87171 0.96819 Alpha virt. eigenvalues -- 0.96903 0.98626 1.00484 1.01011 1.07035 Alpha virt. eigenvalues -- 1.08301 1.09460 1.12963 1.16196 1.18649 Alpha virt. eigenvalues -- 1.25688 1.25812 1.31750 1.32588 1.32657 Alpha virt. eigenvalues -- 1.36843 1.37300 1.37380 1.40840 1.41336 Alpha virt. eigenvalues -- 1.43866 1.46722 1.47407 1.61227 1.78582 Alpha virt. eigenvalues -- 1.84897 1.86642 1.97375 2.11121 2.63433 Alpha virt. eigenvalues -- 2.69600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342005 0.439431 -0.105890 -0.020032 -0.032947 0.080921 2 C 0.439431 5.282053 0.439038 -0.032993 -0.086027 -0.032947 3 C -0.105890 0.439038 5.342132 0.081405 -0.032993 -0.020032 4 C -0.020032 -0.032993 0.081405 5.342132 0.439038 -0.105890 5 C -0.032947 -0.086027 -0.032993 0.439038 5.282053 0.439431 6 C 0.080921 -0.032947 -0.020032 -0.105890 0.439431 5.342005 7 H 0.392458 -0.044242 0.003247 0.000121 0.000419 -0.009485 8 H -0.043395 0.407760 -0.043394 0.000471 -0.000298 0.000471 9 H 0.000471 -0.000298 0.000471 -0.043394 0.407760 -0.043395 10 H -0.016244 -0.000079 0.000331 0.000917 -0.054296 0.395243 11 H -0.009485 0.000419 0.000121 0.003247 -0.044242 0.392458 12 H 0.395243 -0.054296 0.000917 0.000331 -0.000079 -0.016244 13 H 0.003247 -0.044220 0.392445 -0.009518 0.000419 0.000121 14 H 0.000920 -0.054301 0.395222 -0.016291 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016291 0.395222 -0.054301 0.000920 16 H 0.000121 0.000419 -0.009518 0.392445 -0.044220 0.003247 7 8 9 10 11 12 1 C 0.392458 -0.043395 0.000471 -0.016244 -0.009485 0.395243 2 C -0.044242 0.407760 -0.000298 -0.000079 0.000419 -0.054296 3 C 0.003247 -0.043394 0.000471 0.000331 0.000121 0.000917 4 C 0.000121 0.000471 -0.043394 0.000917 0.003247 0.000331 5 C 0.000419 -0.000298 0.407760 -0.054296 -0.044242 -0.000079 6 C -0.009485 0.000471 -0.043395 0.395243 0.392458 -0.016244 7 H 0.468326 -0.002363 -0.000007 0.000225 -0.000080 -0.023468 8 H -0.002363 0.469525 0.000041 -0.000006 -0.000007 0.002368 9 H -0.000007 0.000041 0.469525 0.002368 -0.002363 -0.000006 10 H 0.000225 -0.000006 0.002368 0.477298 -0.023468 -0.001572 11 H -0.000080 -0.000007 -0.002363 -0.023468 0.468326 0.000225 12 H -0.023468 0.002368 -0.000006 -0.001572 0.000225 0.477298 13 H -0.000059 -0.002362 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002369 -0.000006 -0.000069 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002369 0.001742 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002362 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000920 0.000332 0.000121 2 C -0.044220 -0.054301 -0.000075 0.000419 3 C 0.392445 0.395222 -0.016291 -0.009518 4 C -0.009518 -0.016291 0.395222 0.392445 5 C 0.000419 -0.000075 -0.054301 -0.044220 6 C 0.000121 0.000332 0.000920 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002362 0.002369 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002362 10 H -0.000004 -0.000069 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000069 -0.000004 13 H 0.468344 -0.023467 0.000227 -0.000080 14 H -0.023467 0.477354 -0.001576 0.000227 15 H 0.000227 -0.001576 0.477354 -0.023467 16 H -0.000080 0.000227 -0.023467 0.468344 Mulliken charges: 1 1 C -0.427159 2 C -0.219642 3 C -0.427211 4 C -0.427211 5 C -0.219642 6 C -0.427159 7 H 0.214942 8 H 0.208832 9 H 0.208832 10 H 0.217642 11 H 0.214942 12 H 0.217642 13 H 0.214945 14 H 0.217651 15 H 0.217651 16 H 0.214945 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005425 2 C -0.010810 3 C 0.005385 4 C 0.005385 5 C -0.010810 6 C 0.005425 APT charges: 1 1 C -0.985659 2 C -0.350982 3 C -0.985787 4 C -0.985787 5 C -0.350982 6 C -0.985659 7 H 0.528592 8 H 0.444133 9 H 0.444133 10 H 0.410568 11 H 0.528592 12 H 0.410568 13 H 0.528667 14 H 0.410468 15 H 0.410468 16 H 0.528667 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046499 2 C 0.093151 3 C -0.046652 4 C -0.046652 5 C 0.093151 6 C -0.046499 Electronic spatial extent (au): = 587.8034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1579 Y= 0.0001 Z= 0.0000 Tot= 0.1579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1392 YY= -35.7163 ZZ= -44.8231 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7537 YY= 3.1766 ZZ= -5.9302 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4134 YYY= 0.0031 ZZZ= 0.0000 XYY= -1.4219 XXY= 0.0020 XXZ= 0.0000 XZZ= -2.2579 YZZ= -0.0038 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1443 YYYY= -307.7260 ZZZZ= -435.2133 XXXY= 0.0036 XXXZ= 0.0000 YYYX= 0.0020 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2214 XXZZ= -75.9848 YYZZ= -116.5107 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0029 N-N= 2.288305280205D+02 E-N=-9.960071812710D+02 KE= 2.312136672500D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 47.590 0.013 74.167 0.000 0.000 59.548 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125368 0.000005492 0.000002603 2 6 0.000119525 0.000059379 0.000173926 3 6 -0.000068279 -0.000065166 -0.000165093 4 6 -0.000068279 -0.000065166 0.000165093 5 6 0.000119525 0.000059379 -0.000173926 6 6 -0.000125368 0.000005492 -0.000002603 7 1 0.000026295 0.000001527 0.000065221 8 1 0.000015660 0.000000067 -0.000100442 9 1 0.000015660 0.000000067 0.000100442 10 1 0.000009350 -0.000008518 0.000013435 11 1 0.000026295 0.000001527 -0.000065221 12 1 0.000009350 -0.000008518 -0.000013435 13 1 0.000017409 0.000004690 0.000061121 14 1 0.000005407 0.000002530 0.000022802 15 1 0.000005407 0.000002530 -0.000022802 16 1 0.000017409 0.000004690 -0.000061121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173926 RMS 0.000070775 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 0.2906 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185096 1.203082 1.091329 2 6 0 -0.405808 0.006576 1.389704 3 6 0 0.188396 -1.209447 1.049035 4 6 0 0.188396 -1.209447 -1.049035 5 6 0 -0.405808 0.006576 -1.389704 6 6 0 0.185096 1.203082 -1.091329 7 1 0 -0.333863 2.124452 1.276588 8 1 0 -1.467307 0.002836 1.568114 9 1 0 -1.467307 0.002836 -1.568114 10 1 0 1.256495 1.277526 -1.081972 11 1 0 -0.333863 2.124452 -1.276588 12 1 0 1.256495 1.277526 1.081972 13 1 0 -0.330178 -2.123286 1.274616 14 1 0 1.259627 -1.284051 1.110352 15 1 0 1.259627 -1.284051 -1.110352 16 1 0 -0.330178 -2.123286 -1.274616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367414 0.000000 3 C 2.412902 1.395653 0.000000 4 C 3.225130 2.789129 2.098069 0.000000 5 C 2.817147 2.779408 2.789129 1.395653 0.000000 6 C 2.182657 2.817147 3.225130 2.412902 1.367414 7 H 1.073575 2.122114 3.382221 4.098312 3.405832 8 H 2.097224 1.076394 2.116702 3.325726 3.142528 9 H 3.353157 3.142528 3.325726 2.116702 1.076394 10 H 2.424185 3.238479 3.444859 2.706834 2.115009 11 H 2.593313 3.405832 4.098312 3.382221 2.122114 12 H 1.074024 2.115009 2.706834 3.444859 3.238479 13 H 3.371027 2.134310 1.074667 2.550171 3.411837 14 H 2.709393 2.125424 1.075575 2.411650 3.269507 15 H 3.491110 3.269507 2.411650 1.075575 2.125424 16 H 4.114356 3.411837 2.550171 1.074667 2.134310 6 7 8 9 10 6 C 0.000000 7 H 2.593313 0.000000 8 H 3.353157 2.423002 0.000000 9 H 2.097224 3.725357 3.136228 0.000000 10 H 1.074024 2.968052 4.008352 3.046353 0.000000 11 H 1.073575 2.553177 3.725357 2.423002 1.812292 12 H 2.424185 1.812292 3.046353 4.008352 2.163944 13 H 4.114356 4.247740 2.428909 3.727542 4.431315 14 H 3.491110 3.766263 3.049884 4.033166 3.371642 15 H 2.709393 4.455849 4.033166 3.049884 2.561735 16 H 3.371027 4.954991 3.727542 2.428909 3.757680 11 12 13 14 15 11 H 0.000000 12 H 2.968052 0.000000 13 H 4.954991 3.757680 0.000000 14 H 4.455849 2.561735 1.805209 0.000000 15 H 3.766263 3.371642 2.986615 2.220705 0.000000 16 H 4.247740 4.431315 2.549232 2.986615 1.805209 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5352504 3.7575512 2.3799333 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8275377286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= 0.015683 -0.000103 0.000000 Rot= 1.000000 0.000000 0.000000 0.000011 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724407. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603924903 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700805. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-02 7.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-03 1.65D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-05 1.37D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-07 9.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-09 6.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-12 4.32D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-14 2.28D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000373759 -0.001135873 0.011911106 2 6 -0.000448840 0.003602854 0.000076655 3 6 0.001486206 -0.002338684 -0.012841742 4 6 0.001486206 -0.002338684 0.012841742 5 6 -0.000448840 0.003602854 -0.000076655 6 6 -0.000373759 -0.001135873 -0.011911106 7 1 -0.000010219 -0.000066865 0.000184229 8 1 0.000028401 0.000137519 0.000001870 9 1 0.000028400 0.000137519 -0.000001870 10 1 -0.000486284 -0.000195291 0.000653410 11 1 -0.000010219 -0.000066865 -0.000184229 12 1 -0.000486284 -0.000195291 -0.000653410 13 1 0.000138793 0.000135898 0.000011634 14 1 -0.000334297 -0.000139558 0.000705535 15 1 -0.000334297 -0.000139558 -0.000705535 16 1 0.000138793 0.000135898 -0.000011634 ------------------------------------------------------------------- Cartesian Forces: Max 0.012841742 RMS 0.003710949 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 = 0.000005204 at pt 1 Maximum DWI gradient std dev = 0.028674006 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 0.29050 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183824 1.200748 1.111457 2 6 0 -0.406283 0.012745 1.389509 3 6 0 0.190281 -1.213069 1.027073 4 6 0 0.190281 -1.213069 -1.027073 5 6 0 -0.406283 0.012745 -1.389509 6 6 0 0.183824 1.200748 -1.111457 7 1 0 -0.334917 2.125001 1.280122 8 1 0 -1.467450 0.005446 1.569089 9 1 0 -1.467450 0.005446 -1.569089 10 1 0 1.253818 1.274308 -1.068572 11 1 0 -0.334917 2.125001 -1.280122 12 1 0 1.253818 1.274308 1.068572 13 1 0 -0.328152 -2.122405 1.274055 14 1 0 1.259845 -1.287390 1.124170 15 1 0 1.259845 -1.287390 -1.124170 16 1 0 -0.328152 -2.122405 -1.274055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355319 0.000000 3 C 2.415300 1.410627 0.000000 4 C 3.224882 2.774595 2.054146 0.000000 5 C 2.830973 2.779017 2.774595 1.410627 0.000000 6 C 2.222914 2.830973 3.224882 2.415300 1.355319 7 H 1.073212 2.116290 3.388596 4.091662 3.404945 8 H 2.089229 1.076279 2.127588 3.312537 3.143155 9 H 3.367607 3.143155 3.312537 2.127588 1.076279 10 H 2.429572 3.223296 3.421970 2.705527 2.109615 11 H 2.615910 3.404945 4.091662 3.388596 2.116290 12 H 1.073377 2.109615 2.705527 3.421970 3.223296 13 H 3.366289 2.139696 1.075483 2.528014 3.414607 14 H 2.710870 2.129962 1.076531 2.403610 3.284040 15 H 3.513784 3.284040 2.403610 1.076531 2.129962 16 H 4.122637 3.414607 2.528014 1.075483 2.139696 6 7 8 9 10 6 C 0.000000 7 H 2.615910 0.000000 8 H 3.367607 2.420464 0.000000 9 H 2.089229 3.727351 3.138177 0.000000 10 H 1.073377 2.960425 3.996568 3.043982 0.000000 11 H 1.073212 2.560244 3.727351 2.420464 1.814528 12 H 2.429572 1.814528 3.043982 3.996568 2.137143 13 H 4.122637 4.247416 2.431624 3.729506 4.419071 14 H 3.513784 3.769880 3.050822 4.045146 3.372009 15 H 2.710870 4.468590 4.045146 3.050822 2.562308 16 H 3.366289 4.956241 3.729506 2.431624 3.752667 11 12 13 14 15 11 H 0.000000 12 H 2.960425 0.000000 13 H 4.956241 3.752667 0.000000 14 H 4.468590 2.562308 1.800403 0.000000 15 H 3.769880 3.372009 2.995075 2.248341 0.000000 16 H 4.247416 4.419071 2.548111 2.995075 1.800403 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5320359 3.7580349 2.3792474 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8103636175 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= -0.000066 -0.000102 0.000000 Rot= 1.000000 0.000000 0.000000 0.000015 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724437. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.607050847 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700847. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-02 7.69D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-05 1.27D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-07 8.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-09 6.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.26D-12 4.32D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000613332 -0.001787276 0.021490579 2 6 -0.000977543 0.005738744 -0.000429748 3 6 0.002390921 -0.003782348 -0.023736305 4 6 0.002390921 -0.003782348 0.023736305 5 6 -0.000977543 0.005738744 0.000429748 6 6 -0.000613331 -0.001787276 -0.021490579 7 1 -0.000065651 -0.000008946 0.000408178 8 1 0.000004952 0.000223684 0.000222222 9 1 0.000004952 0.000223684 -0.000222222 10 1 -0.000577194 -0.000297552 0.001076877 11 1 -0.000065651 -0.000008946 -0.000408178 12 1 -0.000577194 -0.000297552 -0.001076877 13 1 0.000199327 0.000185827 -0.000223510 14 1 -0.000361481 -0.000272134 0.001112241 15 1 -0.000361481 -0.000272134 -0.001112241 16 1 0.000199327 0.000185827 0.000223510 ------------------------------------------------------------------- Cartesian Forces: Max 0.023736305 RMS 0.006727870 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 = 0.000014035 at pt 27 Maximum DWI gradient std dev = 0.018311450 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29043 NET REACTION COORDINATE UP TO THIS POINT = 0.58092 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183001 1.199039 1.131464 2 6 0 -0.407154 0.018028 1.388965 3 6 0 0.192215 -1.216458 1.004562 4 6 0 0.192215 -1.216458 -1.004562 5 6 0 -0.407154 0.018028 -1.388965 6 6 0 0.183001 1.199039 -1.131464 7 1 0 -0.335672 2.125566 1.285817 8 1 0 -1.467588 0.007566 1.571906 9 1 0 -1.467588 0.007566 -1.571906 10 1 0 1.250766 1.271437 -1.056963 11 1 0 -0.335672 2.125566 -1.285817 12 1 0 1.250766 1.271437 1.056963 13 1 0 -0.326342 -2.121280 1.270932 14 1 0 1.259113 -1.290546 1.136064 15 1 0 1.259113 -1.290546 -1.136064 16 1 0 -0.326342 -2.121280 -1.270932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345131 0.000000 3 C 2.418846 1.425120 0.000000 4 C 3.224487 2.759016 2.009124 0.000000 5 C 2.845282 2.777930 2.759016 1.425120 0.000000 6 C 2.262928 2.845282 3.224487 2.418846 1.345131 7 H 1.072986 2.111271 3.395128 4.085784 3.406066 8 H 2.082797 1.076149 2.138940 3.300208 3.145058 9 H 3.384119 3.145058 3.300208 2.138940 1.076149 10 H 2.436099 3.209719 3.400006 2.704237 2.104747 11 H 2.640212 3.406066 4.085784 3.395128 2.111271 12 H 1.072807 2.104747 2.704237 3.400006 3.209719 13 H 3.362054 2.144086 1.076364 2.503094 3.414414 14 H 2.712209 2.133723 1.077522 2.392915 3.296147 15 H 3.535214 3.296147 2.392915 1.077522 2.133723 16 H 4.129826 3.414414 2.503094 1.076364 2.144086 6 7 8 9 10 6 C 0.000000 7 H 2.640212 0.000000 8 H 3.384119 2.418471 0.000000 9 H 2.082797 3.732792 3.143813 0.000000 10 H 1.072807 2.955493 3.987201 3.041708 0.000000 11 H 1.072986 2.571633 3.732792 2.418471 1.816232 12 H 2.436099 1.816232 3.041708 3.987201 2.113925 13 H 4.129826 4.246883 2.434136 3.730437 4.406461 14 H 3.535214 3.773008 3.051222 4.056243 3.372417 15 H 2.712209 4.480924 4.056243 3.051222 2.563218 16 H 3.362054 4.957092 3.730437 2.434136 3.747478 11 12 13 14 15 11 H 0.000000 12 H 2.955493 0.000000 13 H 4.957092 3.747478 0.000000 14 H 4.480924 2.563218 1.794987 0.000000 15 H 3.773008 3.372417 2.999570 2.272129 0.000000 16 H 4.246883 4.406461 2.541865 2.999570 1.794987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5276553 3.7584846 2.3783330 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7915485475 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= -0.000117 -0.000090 0.000000 Rot= 1.000000 0.000000 0.000000 0.000019 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724381. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.611675934 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700771. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-02 7.52D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-03 1.54D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-05 1.12D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 8.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-09 5.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.99D-12 3.29D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000485786 -0.001558483 0.027699238 2 6 -0.001556790 0.006296179 -0.000950763 3 6 0.002913696 -0.004519273 -0.031749089 4 6 0.002913697 -0.004519273 0.031749089 5 6 -0.001556790 0.006296179 0.000950763 6 6 -0.000485786 -0.001558483 -0.027699238 7 1 -0.000032748 0.000033161 0.000894724 8 1 -0.000004397 0.000217550 0.000396267 9 1 -0.000004397 0.000217550 -0.000396267 10 1 -0.000638142 -0.000333657 0.001186618 11 1 -0.000032748 0.000033161 -0.000894724 12 1 -0.000638142 -0.000333657 -0.001186618 13 1 0.000224118 0.000210461 -0.000542133 14 1 -0.000419951 -0.000345937 0.001201019 15 1 -0.000419952 -0.000345937 -0.001201019 16 1 0.000224118 0.000210461 0.000542133 ------------------------------------------------------------------- Cartesian Forces: Max 0.031749089 RMS 0.008791238 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 = 0.000014277 at pt 28 Maximum DWI gradient std dev = 0.011075163 at pt 24 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 = 0.29043 NET REACTION COORDINATE UP TO THIS POINT = 0.87135 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182552 1.198000 1.151245 2 6 0 -0.408270 0.022304 1.388131 3 6 0 0.194080 -1.219520 0.981522 4 6 0 0.194080 -1.219520 -0.981522 5 6 0 -0.408270 0.022304 -1.388131 6 6 0 0.182552 1.198000 -1.151245 7 1 0 -0.335825 2.126221 1.295099 8 1 0 -1.467730 0.008963 1.575650 9 1 0 -1.467730 0.008963 -1.575650 10 1 0 1.247495 1.269016 -1.047536 11 1 0 -0.335825 2.126221 -1.295099 12 1 0 1.247495 1.269016 1.047536 13 1 0 -0.324748 -2.120005 1.265289 14 1 0 1.257517 -1.293519 1.145482 15 1 0 1.257517 -1.293519 -1.145482 16 1 0 -0.324748 -2.120005 -1.265289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336955 0.000000 3 C 2.423498 1.438848 0.000000 4 C 3.223854 2.742300 1.963044 0.000000 5 C 2.860029 2.776262 2.742300 1.438848 0.000000 6 C 2.302490 2.860029 3.223854 2.423498 1.336955 7 H 1.072848 2.107219 3.401928 4.081395 3.410490 8 H 2.077825 1.076009 2.150295 3.287843 3.147480 9 H 3.401940 3.147480 3.287843 2.150295 1.076009 10 H 2.444133 3.198176 3.379286 2.703119 2.100442 11 H 2.667379 3.410490 4.081395 3.401928 2.107219 12 H 1.072335 2.100442 2.703119 3.379286 3.198176 13 H 3.358499 2.147453 1.077302 2.475524 3.411320 14 H 2.713531 2.136613 1.078544 2.379184 3.305364 15 H 3.555021 3.305364 2.379184 1.078544 2.136613 16 H 4.135958 3.411320 2.475524 1.077302 2.147453 6 7 8 9 10 6 C 0.000000 7 H 2.667379 0.000000 8 H 3.401940 2.417167 0.000000 9 H 2.077825 3.742351 3.151301 0.000000 10 H 1.072335 2.954598 3.980112 3.039586 0.000000 11 H 1.072848 2.590198 3.742351 2.417167 1.817414 12 H 2.444133 1.817414 3.039586 3.980112 2.095073 13 H 4.135958 4.246345 2.436234 3.729591 4.393925 14 H 3.555021 3.775678 3.050979 4.065463 3.372835 15 H 2.713531 4.493306 4.065463 3.050979 2.564426 16 H 3.358499 4.958442 3.729591 2.436234 3.742303 11 12 13 14 15 11 H 0.000000 12 H 2.954598 0.000000 13 H 4.958442 3.742303 0.000000 14 H 4.493306 2.564426 1.789133 0.000000 15 H 3.775678 3.372835 2.999743 2.290963 0.000000 16 H 4.246345 4.393925 2.530579 2.999743 1.789133 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5223564 3.7589598 2.3772072 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7739504197 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= -0.000145 -0.000084 0.000000 Rot= 1.000000 0.000000 0.000000 0.000024 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724364. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617239004 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700746. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 7.25D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-03 1.48D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-05 9.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-07 8.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 5.04D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.72D-12 3.25D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111086 -0.000907748 0.030979223 2 6 -0.002033462 0.005634568 -0.001581589 3 6 0.003057119 -0.004500587 -0.036548821 4 6 0.003057119 -0.004500587 0.036548821 5 6 -0.002033462 0.005634568 0.001581589 6 6 -0.000111086 -0.000907748 -0.030979223 7 1 0.000034550 0.000074538 0.001523028 8 1 -0.000006300 0.000132675 0.000557735 9 1 -0.000006300 0.000132675 -0.000557735 10 1 -0.000653647 -0.000295514 0.001041103 11 1 0.000034550 0.000074538 -0.001523028 12 1 -0.000653647 -0.000295514 -0.001041103 13 1 0.000211623 0.000230489 -0.000961476 14 1 -0.000498797 -0.000368421 0.000999405 15 1 -0.000498797 -0.000368421 -0.000999405 16 1 0.000211623 0.000230489 0.000961476 ------------------------------------------------------------------- Cartesian Forces: Max 0.036548821 RMS 0.009939421 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 = 0.000011914 at pt 33 Maximum DWI gradient std dev = 0.007726055 at pt 24 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 = 0.29042 NET REACTION COORDINATE UP TO THIS POINT = 1.16177 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182435 1.197523 1.170827 2 6 0 -0.409551 0.025568 1.386960 3 6 0 0.195810 -1.222143 0.958182 4 6 0 0.195810 -1.222143 -0.958182 5 6 0 -0.409551 0.025568 -1.386960 6 6 0 0.182435 1.197523 -1.170827 7 1 0 -0.335348 2.126943 1.308535 8 1 0 -1.467816 0.009452 1.580180 9 1 0 -1.467816 0.009452 -1.580180 10 1 0 1.244173 1.267228 -1.040554 11 1 0 -0.335348 2.126943 -1.308535 12 1 0 1.244173 1.267228 1.040554 13 1 0 -0.323452 -2.118637 1.256876 14 1 0 1.255201 -1.296279 1.151982 15 1 0 1.255201 -1.296279 -1.151982 16 1 0 -0.323452 -2.118637 -1.256876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330654 0.000000 3 C 2.429029 1.451584 0.000000 4 C 3.222986 2.724507 1.916364 0.000000 5 C 2.875100 2.773921 2.724507 1.451584 0.000000 6 C 2.341653 2.875100 3.222986 2.429029 1.330654 7 H 1.072793 2.104147 3.408996 4.078788 3.418622 8 H 2.074225 1.075880 2.161333 3.275325 3.150255 9 H 3.420947 3.150255 3.275325 2.161333 1.075880 10 H 2.454048 3.188942 3.360205 2.702373 2.096788 11 H 2.697991 3.418622 4.078788 3.408996 2.104147 12 H 1.071969 2.096788 2.702373 3.360205 3.188942 13 H 3.355629 2.149873 1.078218 2.445366 3.405129 14 H 2.714817 2.138667 1.079521 2.362329 3.311331 15 H 3.572859 3.311331 2.362329 1.079521 2.138667 16 H 4.140843 3.405129 2.445366 1.078218 2.149873 6 7 8 9 10 6 C 0.000000 7 H 2.697991 0.000000 8 H 3.420947 2.416618 0.000000 9 H 2.074225 3.756451 3.160359 0.000000 10 H 1.071969 2.958415 3.975567 3.037776 0.000000 11 H 1.072793 2.617070 3.756451 2.416618 1.818189 12 H 2.454048 1.818189 3.037776 3.975567 2.081108 13 H 4.140843 4.245912 2.437798 3.726556 4.381748 14 H 3.572859 3.777937 3.050100 4.072403 3.373264 15 H 2.714817 4.505824 4.072403 3.050100 2.565952 16 H 3.355629 4.960487 3.726556 2.437798 3.737423 11 12 13 14 15 11 H 0.000000 12 H 2.958415 0.000000 13 H 4.960487 3.737423 0.000000 14 H 4.505824 2.565952 1.783093 0.000000 15 H 3.777937 3.373264 2.995166 2.303965 0.000000 16 H 4.245912 4.381748 2.513752 2.995166 1.783093 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5167027 3.7592009 2.3759046 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7630025408 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= -0.000161 -0.000079 0.000000 Rot= 1.000000 0.000000 0.000000 0.000028 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724364. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623265995 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700746. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-02 6.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-03 1.44D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-05 9.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-09 4.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-12 3.12D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000298641 -0.000241747 0.032119526 2 6 -0.002286576 0.004375318 -0.002245073 3 6 0.002880111 -0.003902692 -0.038452244 4 6 0.002880111 -0.003902692 0.038452244 5 6 -0.002286577 0.004375318 0.002245073 6 6 0.000298641 -0.000241747 -0.032119526 7 1 0.000116707 0.000094636 0.002192826 8 1 0.000005242 -0.000000670 0.000678188 9 1 0.000005242 -0.000000670 -0.000678188 10 1 -0.000628141 -0.000203083 0.000747995 11 1 0.000116707 0.000094636 -0.002192826 12 1 -0.000628142 -0.000203083 -0.000747995 13 1 0.000170361 0.000235490 -0.001380258 14 1 -0.000556344 -0.000357251 0.000631758 15 1 -0.000556345 -0.000357251 -0.000631758 16 1 0.000170361 0.000235490 0.001380258 ------------------------------------------------------------------- Cartesian Forces: Max 0.038452244 RMS 0.010353013 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 = 0.000009500 at pt 45 Maximum DWI gradient std dev = 0.005980933 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29041 NET REACTION COORDINATE UP TO THIS POINT = 1.45218 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182587 1.197447 1.190294 2 6 0 -0.410907 0.027910 1.385422 3 6 0 0.197352 -1.224243 0.934845 4 6 0 0.197352 -1.224243 -0.934845 5 6 0 -0.410907 0.027910 -1.385422 6 6 0 0.182587 1.197447 -1.190294 7 1 0 -0.334264 2.127624 1.326479 8 1 0 -1.467771 0.008917 1.585338 9 1 0 -1.467771 0.008917 -1.585338 10 1 0 1.240915 1.266224 -1.036092 11 1 0 -0.334264 2.127624 -1.326479 12 1 0 1.240915 1.266224 1.036092 13 1 0 -0.322508 -2.117214 1.245830 14 1 0 1.252355 -1.298817 1.155464 15 1 0 1.252355 -1.298817 -1.155464 16 1 0 -0.322508 -2.117214 -1.245830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325943 0.000000 3 C 2.435170 1.463176 0.000000 4 C 3.221958 2.705828 1.869691 0.000000 5 C 2.890391 2.770843 2.705828 1.463176 0.000000 6 C 2.380588 2.890391 3.221958 2.435170 1.325943 7 H 1.072806 2.101939 3.416285 4.078139 3.430609 8 H 2.071797 1.075774 2.171741 3.262613 3.153210 9 H 3.440990 3.153210 3.262613 2.171741 1.075774 10 H 2.466086 3.182085 3.343059 2.702166 2.093793 11 H 2.732492 3.430609 4.078139 3.416285 2.101939 12 H 1.071712 2.093793 2.702166 3.343059 3.182085 13 H 3.353384 2.151478 1.079057 2.413089 3.396006 14 H 2.716054 2.139983 1.080401 2.342645 3.314023 15 H 3.588637 3.314023 2.342645 1.080401 2.139983 16 H 4.144490 3.396006 2.413089 1.079057 2.151478 6 7 8 9 10 6 C 0.000000 7 H 2.732492 0.000000 8 H 3.440990 2.416767 0.000000 9 H 2.071797 3.775240 3.170676 0.000000 10 H 1.071712 2.967312 3.973625 3.036358 0.000000 11 H 1.072806 2.652958 3.775240 2.416767 1.818660 12 H 2.466086 1.818660 3.036358 3.973625 2.072184 13 H 4.144490 4.245621 2.438714 3.721233 4.370254 14 H 3.588637 3.779829 3.048614 4.076917 3.373794 15 H 2.716054 4.518618 4.076917 3.048614 2.567843 16 H 3.353384 4.963423 3.721233 2.438714 3.733087 11 12 13 14 15 11 H 0.000000 12 H 2.967312 0.000000 13 H 4.963423 3.733087 0.000000 14 H 4.518618 2.567843 1.777114 0.000000 15 H 3.779829 3.373794 2.985998 2.310928 0.000000 16 H 4.245621 4.370254 2.491661 2.985998 1.777114 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5113553 3.7587158 2.3743829 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7634889361 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= -0.000164 -0.000080 0.000000 Rot= 1.000000 0.000000 0.000000 0.000028 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724366. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.629401352 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700758. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-02 6.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-05 9.39D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-07 7.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 4.25D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-12 2.90D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000626130 0.000208573 0.031870671 2 6 -0.002301825 0.003006297 -0.002850098 3 6 0.002490086 -0.002971002 -0.037932294 4 6 0.002490086 -0.002971002 0.037932294 5 6 -0.002301825 0.003006297 0.002850098 6 6 0.000626130 0.000208573 -0.031870671 7 1 0.000194300 0.000080601 0.002816450 8 1 0.000029862 -0.000149577 0.000748499 9 1 0.000029862 -0.000149577 -0.000748499 10 1 -0.000576717 -0.000080371 0.000402376 11 1 0.000194300 0.000080601 -0.002816450 12 1 -0.000576717 -0.000080371 -0.000402376 13 1 0.000115128 0.000231679 -0.001701737 14 1 -0.000576964 -0.000326200 0.000226647 15 1 -0.000576964 -0.000326200 -0.000226647 16 1 0.000115128 0.000231679 0.001701737 ------------------------------------------------------------------- Cartesian Forces: Max 0.037932294 RMS 0.010216481 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= -0.0018430519 Current lowest Hessian eigenvalue = 0.0005946097 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007340 at pt 33 Maximum DWI gradient std dev = 0.004777912 at pt 47 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 = 0.29041 NET REACTION COORDINATE UP TO THIS POINT = 1.74260 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182945 1.197597 1.209813 2 6 0 -0.412258 0.029461 1.383509 3 6 0 0.198671 -1.225769 0.911868 4 6 0 0.198671 -1.225769 -0.911868 5 6 0 -0.412258 0.029461 -1.383509 6 6 0 0.182945 1.197597 -1.209813 7 1 0 -0.332640 2.128080 1.349161 8 1 0 -1.467519 0.007312 1.590984 9 1 0 -1.467519 0.007312 -1.590984 10 1 0 1.237776 1.266117 -1.034109 11 1 0 -0.332640 2.128080 -1.349161 12 1 0 1.237776 1.266117 1.034109 13 1 0 -0.321941 -2.115724 1.232641 14 1 0 1.249169 -1.301128 1.156150 15 1 0 1.249169 -1.301128 -1.156150 16 1 0 -0.321941 -2.115724 -1.232641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322489 0.000000 3 C 2.441664 1.473527 0.000000 4 C 3.220944 2.686558 1.823736 0.000000 5 C 2.905878 2.767018 2.686558 1.473527 0.000000 6 C 2.419626 2.905878 3.220944 2.441664 1.322489 7 H 1.072867 2.100409 3.423714 4.079565 3.446451 8 H 2.070290 1.075692 2.181256 3.249761 3.156212 9 H 3.461975 3.156212 3.249761 2.181256 1.075692 10 H 2.480434 3.177547 3.328072 2.702624 2.091413 11 H 2.771277 3.446451 4.079565 3.423714 2.100409 12 H 1.071558 2.091413 2.702624 3.328072 3.177547 13 H 3.351645 2.152380 1.079793 2.379491 3.384408 14 H 2.717230 2.140677 1.081156 2.320759 3.313709 15 H 3.602532 3.313709 2.320759 1.081156 2.140677 16 H 4.147118 3.384408 2.379491 1.079793 2.152380 6 7 8 9 10 6 C 0.000000 7 H 2.771277 0.000000 8 H 3.461975 2.417454 0.000000 9 H 2.070290 3.798692 3.181968 0.000000 10 H 1.071558 2.981470 3.974208 3.035346 0.000000 11 H 1.072867 2.698323 3.798692 2.417454 1.818913 12 H 2.480434 1.818913 3.035346 3.974208 2.068219 13 H 4.147118 4.245417 2.438861 3.713825 4.359785 14 H 3.602532 3.781380 3.046554 4.079112 3.374627 15 H 2.717230 4.531905 4.079112 3.046554 2.570169 16 H 3.351645 4.967463 3.713825 2.438861 3.729475 11 12 13 14 15 11 H 0.000000 12 H 2.981470 0.000000 13 H 4.967463 3.729475 0.000000 14 H 4.531905 2.570169 1.771385 0.000000 15 H 3.781380 3.374627 2.972923 2.312299 0.000000 16 H 4.245417 4.359785 2.465282 2.972923 1.771385 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5069528 3.7567240 2.3724781 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7766709281 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= -0.000158 -0.000084 0.000000 Rot= 1.000000 0.000000 0.000000 0.000025 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724421. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.635383841 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700828. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 6.23D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-03 1.37D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-05 8.83D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 6.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.18D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.16D-12 2.55D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000836599 0.000384880 0.030784402 2 6 -0.002128645 0.001796348 -0.003304281 3 6 0.001990931 -0.001916997 -0.035425986 4 6 0.001990931 -0.001916997 0.035425986 5 6 -0.002128645 0.001796348 0.003304281 6 6 0.000836599 0.000384880 -0.030784402 7 1 0.000255195 0.000026977 0.003332886 8 1 0.000062739 -0.000287391 0.000770940 9 1 0.000062739 -0.000287391 -0.000770940 10 1 -0.000513896 0.000051221 0.000065392 11 1 0.000255195 0.000026977 -0.003332886 12 1 -0.000513896 0.000051221 -0.000065392 13 1 0.000058074 0.000227682 -0.001861913 14 1 -0.000560997 -0.000282720 -0.000119684 15 1 -0.000560997 -0.000282720 0.000119684 16 1 0.000058074 0.000227682 0.001861913 ------------------------------------------------------------------- Cartesian Forces: Max 0.035425986 RMS 0.009673632 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 = 0.000005789 at pt 33 Maximum DWI gradient std dev = 0.003967330 at pt 47 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 = 0.29042 NET REACTION COORDINATE UP TO THIS POINT = 2.03301 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183458 1.197814 1.229645 2 6 0 -0.413546 0.030362 1.381250 3 6 0 0.199747 -1.226700 0.889669 4 6 0 0.199747 -1.226700 -0.889669 5 6 0 -0.413546 0.030362 -1.381250 6 6 0 0.183458 1.197814 -1.229645 7 1 0 -0.330561 2.128070 1.376795 8 1 0 -1.467004 0.004647 1.597006 9 1 0 -1.467004 0.004647 -1.597006 10 1 0 1.234769 1.266991 -1.034546 11 1 0 -0.330561 2.128070 -1.376795 12 1 0 1.234769 1.266991 1.034546 13 1 0 -0.321749 -2.114108 1.218057 14 1 0 1.245806 -1.303187 1.154518 15 1 0 1.245806 -1.303187 -1.154518 16 1 0 -0.321749 -2.114108 -1.218057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319978 0.000000 3 C 2.448288 1.482560 0.000000 4 C 3.220252 2.667097 1.779338 0.000000 5 C 2.921665 2.762500 2.667097 1.482560 0.000000 6 C 2.459289 2.921665 3.220252 2.448288 1.319978 7 H 1.072961 2.099353 3.431180 4.083205 3.466133 8 H 2.069451 1.075633 2.189658 3.236947 3.159184 9 H 3.483910 3.159184 3.236947 2.189658 1.075633 10 H 2.497319 3.175258 3.315474 2.703840 2.089593 11 H 2.814804 3.466133 4.083205 3.431180 2.099353 12 H 1.071496 2.089593 2.703840 3.315474 3.175258 13 H 3.350254 2.152629 1.080413 2.345626 3.370991 14 H 2.718315 2.140844 1.081774 2.297562 3.310879 15 H 3.614944 3.310879 2.297562 1.081774 2.140844 16 H 4.149134 3.370991 2.345626 1.080413 2.152629 6 7 8 9 10 6 C 0.000000 7 H 2.814804 0.000000 8 H 3.483910 2.418454 0.000000 9 H 2.069451 3.826737 3.194012 0.000000 10 H 1.071496 3.001047 3.977205 3.034708 0.000000 11 H 1.072961 2.753590 3.826737 2.418454 1.819025 12 H 2.497319 1.819025 3.034708 3.977205 2.069093 13 H 4.149134 4.245156 2.438101 3.704769 4.350725 14 H 3.614944 3.782574 3.043940 4.079296 3.376083 15 H 2.718315 4.545988 4.079296 3.043940 2.573000 16 H 3.350254 4.972868 3.704769 2.438101 3.726695 11 12 13 14 15 11 H 0.000000 12 H 3.001047 0.000000 13 H 4.972868 3.726695 0.000000 14 H 4.545988 2.573000 1.766030 0.000000 15 H 3.782574 3.376083 2.957015 2.309035 0.000000 16 H 4.245156 4.350725 2.436115 2.957015 1.766030 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5040501 3.7520942 2.3698699 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7979761034 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= -0.000146 -0.000091 0.000000 Rot= 1.000000 0.000000 0.000000 0.000018 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724421. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.641016765 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700828. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-02 5.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 8.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 6.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.14D-10 3.97D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-12 2.59D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000939882 0.000328188 0.029211021 2 6 -0.001839947 0.000855362 -0.003522484 3 6 0.001465765 -0.000897425 -0.031306831 4 6 0.001465765 -0.000897425 0.031306831 5 6 -0.001839947 0.000855362 0.003522484 6 6 0.000939882 0.000328188 -0.029211021 7 1 0.000294484 -0.000063946 0.003704803 8 1 0.000096703 -0.000395867 0.000752710 9 1 0.000096703 -0.000395867 -0.000752710 10 1 -0.000448956 0.000175298 -0.000233485 11 1 0.000294484 -0.000063946 -0.003704803 12 1 -0.000448956 0.000175298 0.000233485 13 1 0.000007146 0.000227880 -0.001836878 14 1 -0.000515076 -0.000229491 -0.000352582 15 1 -0.000515076 -0.000229491 0.000352582 16 1 0.000007146 0.000227880 0.001836878 ------------------------------------------------------------------- Cartesian Forces: Max 0.031306831 RMS 0.008833118 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 = 0.000004721 at pt 33 Maximum DWI gradient std dev = 0.003549158 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 = 0.29041 NET REACTION COORDINATE UP TO THIS POINT = 2.32342 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184095 1.197965 1.250138 2 6 0 -0.414739 0.030746 1.378721 3 6 0 0.200573 -1.227029 0.868777 4 6 0 0.200573 -1.227029 -0.868777 5 6 0 -0.414739 0.030746 -1.378721 6 6 0 0.184095 1.197965 -1.250138 7 1 0 -0.328123 2.127305 1.409646 8 1 0 -1.466196 0.000975 1.603324 9 1 0 -1.466196 0.000975 -1.603324 10 1 0 1.231885 1.268918 -1.037426 11 1 0 -0.328123 2.127305 -1.409646 12 1 0 1.231885 1.268918 1.037426 13 1 0 -0.321920 -2.112281 1.203013 14 1 0 1.242411 -1.304936 1.151225 15 1 0 1.242411 -1.304936 -1.151225 16 1 0 -0.321920 -2.112281 -1.203013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318156 0.000000 3 C 2.454853 1.490185 0.000000 4 C 3.220352 2.647991 1.737554 0.000000 5 C 2.938010 2.757443 2.647991 1.490185 0.000000 6 C 2.500276 2.938010 3.220352 2.454853 1.318156 7 H 1.073072 2.098575 3.438549 4.089290 3.489707 8 H 2.069053 1.075590 2.196741 3.224499 3.162126 9 H 3.506920 3.162126 3.224499 2.196741 1.075590 10 H 2.517111 3.175249 3.305596 2.705882 2.088282 11 H 2.863651 3.489707 4.089290 3.438549 2.098575 12 H 1.071515 2.088282 2.705882 3.305596 3.175249 13 H 3.349029 2.152221 1.080918 2.312787 3.356566 14 H 2.719252 2.140549 1.082254 2.274182 3.306180 15 H 3.626444 3.306180 2.274182 1.082254 2.140549 16 H 4.151112 3.356566 2.312787 1.080918 2.152221 6 7 8 9 10 6 C 0.000000 7 H 2.863651 0.000000 8 H 3.506920 2.419504 0.000000 9 H 2.069053 3.859336 3.206647 0.000000 10 H 1.071515 3.026320 3.982571 3.034396 0.000000 11 H 1.073072 2.819293 3.859336 2.419504 1.819066 12 H 2.517111 1.819066 3.034396 3.982571 2.074852 13 H 4.151112 4.244623 2.436281 3.694692 4.343545 14 H 3.626444 3.783337 3.040781 4.077928 3.378614 15 H 2.719252 4.561241 4.077928 3.040781 2.576390 16 H 3.349029 4.979972 3.694692 2.436281 3.724814 11 12 13 14 15 11 H 0.000000 12 H 3.026320 0.000000 13 H 4.979972 3.724814 0.000000 14 H 4.561241 2.576390 1.761141 0.000000 15 H 3.783337 3.378614 2.939622 2.302451 0.000000 16 H 4.244623 4.343545 2.406027 2.939622 1.761141 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5031032 3.7432711 2.3660507 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8150141061 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= -0.000131 -0.000099 0.000000 Rot= 1.000000 0.000000 0.000000 0.000007 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724421. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646153302 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700828. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 5.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.29D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-05 7.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 5.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.31D-10 3.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-12 2.41D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000959537 0.000117262 0.027350024 2 6 -0.001507687 0.000209742 -0.003431093 3 6 0.000976284 -0.000021621 -0.025954815 4 6 0.000976284 -0.000021621 0.025954815 5 6 -0.001507687 0.000209742 0.003431093 6 6 0.000959537 0.000117262 -0.027350024 7 1 0.000312679 -0.000183812 0.003909746 8 1 0.000123966 -0.000463800 0.000702246 9 1 0.000123966 -0.000463800 -0.000702246 10 1 -0.000385742 0.000279581 -0.000485997 11 1 0.000312679 -0.000183812 -0.003909746 12 1 -0.000385742 0.000279581 0.000485997 13 1 -0.000032796 0.000230282 -0.001639593 14 1 -0.000446242 -0.000167633 -0.000454567 15 1 -0.000446242 -0.000167633 0.000454568 16 1 -0.000032796 0.000230282 0.001639593 ------------------------------------------------------------------- Cartesian Forces: Max 0.027350024 RMS 0.007792717 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 = 0.000003903 at pt 29 Maximum DWI gradient std dev = 0.003540524 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29037 NET REACTION COORDINATE UP TO THIS POINT = 2.61379 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184837 1.197934 1.271691 2 6 0 -0.415828 0.030737 1.376083 3 6 0 0.201152 -1.226771 0.849893 4 6 0 0.201152 -1.226771 -0.849893 5 6 0 -0.415828 0.030737 -1.376083 6 6 0 0.184837 1.197934 -1.271691 7 1 0 -0.325423 2.125458 1.447962 8 1 0 -1.465110 -0.003596 1.609866 9 1 0 -1.465110 -0.003596 -1.609866 10 1 0 1.229120 1.271951 -1.042933 11 1 0 -0.325423 2.125458 -1.447962 12 1 0 1.229120 1.271951 1.042933 13 1 0 -0.322421 -2.110173 1.188587 14 1 0 1.239129 -1.306264 1.147053 15 1 0 1.239129 -1.306264 -1.147053 16 1 0 -0.322421 -2.110173 -1.188587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316831 0.000000 3 C 2.461173 1.496285 0.000000 4 C 3.221890 2.630011 1.699785 0.000000 5 C 2.955309 2.752166 2.630011 1.496285 0.000000 6 C 2.543382 2.955309 3.221890 2.461173 1.316831 7 H 1.073191 2.097903 3.445636 4.098153 3.517280 8 H 2.068903 1.075558 2.202304 3.212942 3.165132 9 H 3.531200 3.165132 3.212942 2.202304 1.075558 10 H 2.540372 3.177751 3.298957 2.708799 2.087452 11 H 2.918421 3.517280 4.098153 3.445636 2.097903 12 H 1.071605 2.087452 2.708799 3.298957 3.177751 13 H 3.347804 2.151134 1.081315 2.282527 3.342118 14 H 2.719940 2.139839 1.082599 2.252001 3.300405 15 H 3.637700 3.300405 2.252001 1.082599 2.139839 16 H 4.153776 3.342118 2.282527 1.081315 2.151134 6 7 8 9 10 6 C 0.000000 7 H 2.918421 0.000000 8 H 3.531200 2.420324 0.000000 9 H 2.068903 3.896418 3.219733 0.000000 10 H 1.071605 3.057718 3.990393 3.034354 0.000000 11 H 1.073191 2.895924 3.896418 2.420324 1.819101 12 H 2.540372 1.819101 3.034354 3.990393 2.085866 13 H 4.153776 4.243567 2.433286 3.684392 4.338862 14 H 3.637700 3.783529 3.037112 4.075593 3.382799 15 H 2.719940 4.578062 4.075593 3.037112 2.580336 16 H 3.347804 4.989186 3.684392 2.433286 3.723877 11 12 13 14 15 11 H 0.000000 12 H 3.057718 0.000000 13 H 4.989186 3.723877 0.000000 14 H 4.578062 2.580336 1.756825 0.000000 15 H 3.783529 3.382799 2.922315 2.294105 0.000000 16 H 4.243567 4.338862 2.377174 2.922315 1.756825 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5044597 3.7282543 2.3603137 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8058852334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= -0.000113 -0.000106 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000008 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.650699907 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 5.30D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 1.24D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-05 6.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-07 5.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.69D-10 3.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.37D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000917528 -0.000164090 0.025307229 2 6 -0.001192239 -0.000152423 -0.002977972 3 6 0.000567508 0.000638330 -0.019880812 4 6 0.000567508 0.000638330 0.019880812 5 6 -0.001192239 -0.000152422 0.002977972 6 6 0.000917528 -0.000164090 -0.025307229 7 1 0.000313507 -0.000318763 0.003933789 8 1 0.000137193 -0.000485436 0.000628252 9 1 0.000137193 -0.000485436 -0.000628252 10 1 -0.000324205 0.000353909 -0.000694337 11 1 0.000313507 -0.000318763 -0.003933789 12 1 -0.000324205 0.000353909 0.000694337 13 1 -0.000058175 0.000228202 -0.001315361 14 1 -0.000361117 -0.000099730 -0.000438527 15 1 -0.000361117 -0.000099730 0.000438527 16 1 -0.000058176 0.000228202 0.001315361 ------------------------------------------------------------------- Cartesian Forces: Max 0.025307229 RMS 0.006666985 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 = 0.000003026 at pt 28 Maximum DWI gradient std dev = 0.003932507 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29028 NET REACTION COORDINATE UP TO THIS POINT = 2.90407 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185674 1.197629 1.294631 2 6 0 -0.416828 0.030467 1.373631 3 6 0 0.201502 -1.225966 0.833872 4 6 0 0.201502 -1.225966 -0.833872 5 6 0 -0.416828 0.030467 -1.373631 6 6 0 0.185674 1.197629 -1.294631 7 1 0 -0.322576 2.122215 1.491634 8 1 0 -1.463835 -0.008848 1.616533 9 1 0 -1.463835 -0.008848 -1.616533 10 1 0 1.226519 1.276065 -1.051421 11 1 0 -0.322576 2.122215 -1.491634 12 1 0 1.226519 1.276065 1.051421 13 1 0 -0.323177 -2.107781 1.175931 14 1 0 1.236134 -1.307015 1.142846 15 1 0 1.236134 -1.307015 -1.142846 16 1 0 -0.323177 -2.107781 -1.175931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315870 0.000000 3 C 2.467055 1.500765 0.000000 4 C 3.225614 2.614196 1.667743 0.000000 5 C 2.974037 2.747262 2.614196 1.500765 0.000000 6 C 2.589262 2.974037 3.225614 2.467055 1.315870 7 H 1.073307 2.097193 3.452191 4.110103 3.548807 8 H 2.068837 1.075532 2.206191 3.202999 3.168414 9 H 3.556872 3.168414 3.202999 2.206191 1.075532 10 H 2.567775 3.183234 3.296231 2.712589 2.087084 11 H 2.979337 3.548807 4.110103 3.452191 2.097193 12 H 1.071756 2.087084 2.712589 3.296231 3.183234 13 H 3.346454 2.149410 1.081615 2.256589 3.328835 14 H 2.720247 2.138785 1.082819 2.232587 3.294510 15 H 3.649383 3.294510 2.232587 1.082819 2.138785 16 H 4.157925 3.328835 2.256589 1.081615 2.149410 6 7 8 9 10 6 C 0.000000 7 H 2.979337 0.000000 8 H 3.556872 2.420641 0.000000 9 H 2.068837 3.937589 3.233066 0.000000 10 H 1.071756 3.095609 4.000872 3.034527 0.000000 11 H 1.073307 2.983268 3.937589 2.420641 1.819190 12 H 2.567775 1.819190 3.034527 4.000872 2.102841 13 H 4.157925 4.241761 2.429146 3.674844 4.337403 14 H 3.649383 3.782968 3.033059 4.072989 3.389277 15 H 2.720247 4.596703 4.072989 3.033059 2.584715 16 H 3.346454 5.000877 3.674844 2.429146 3.723905 11 12 13 14 15 11 H 0.000000 12 H 3.095609 0.000000 13 H 5.000877 3.723905 0.000000 14 H 4.596703 2.584715 1.753218 0.000000 15 H 3.782968 3.389277 2.906786 2.285692 0.000000 16 H 4.241761 4.337403 2.351862 2.906786 1.753218 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5082982 3.7048553 2.3518327 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7398375894 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= -0.000091 -0.000112 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000026 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.654631167 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 5.12D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 6.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-10 3.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.39D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000831645 -0.000441848 0.023147221 2 6 -0.000936892 -0.000270249 -0.002163587 3 6 0.000269685 0.001048808 -0.013831894 4 6 0.000269685 0.001048808 0.013831894 5 6 -0.000936892 -0.000270249 0.002163587 6 6 0.000831645 -0.000441848 -0.023147221 7 1 0.000301516 -0.000447789 0.003774278 8 1 0.000130881 -0.000461245 0.000540564 9 1 0.000130881 -0.000461245 -0.000540564 10 1 -0.000262414 0.000389365 -0.000862282 11 1 0.000301516 -0.000447789 -0.003774278 12 1 -0.000262414 0.000389365 0.000862282 13 1 -0.000066007 0.000214615 -0.000937092 14 1 -0.000268414 -0.000031657 -0.000342605 15 1 -0.000268414 -0.000031657 0.000342605 16 1 -0.000066007 0.000214615 0.000937092 ------------------------------------------------------------------- Cartesian Forces: Max 0.023147221 RMS 0.005597426 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 = 0.000001969 at pt 33 Maximum DWI gradient std dev = 0.004628912 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29015 NET REACTION COORDINATE UP TO THIS POINT = 3.19423 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186588 1.196987 1.319013 2 6 0 -0.417774 0.030081 1.371818 3 6 0 0.201665 -1.224700 0.821452 4 6 0 0.201665 -1.224700 -0.821452 5 6 0 -0.417774 0.030081 -1.371818 6 6 0 0.186588 1.196987 -1.319013 7 1 0 -0.319721 2.117408 1.539637 8 1 0 -1.462559 -0.014408 1.623156 9 1 0 -1.462559 -0.014408 -1.623156 10 1 0 1.224198 1.281042 -1.063275 11 1 0 -0.319721 2.117408 -1.539637 12 1 0 1.224198 1.281042 1.063275 13 1 0 -0.324023 -2.105212 1.166006 14 1 0 1.233612 -1.307028 1.139358 15 1 0 1.233612 -1.307028 -1.139358 16 1 0 -0.324023 -2.105212 -1.166006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315186 0.000000 3 C 2.472320 1.503690 0.000000 4 C 3.232087 2.601656 1.642904 0.000000 5 C 2.994578 2.743636 2.601656 1.503690 0.000000 6 C 2.638026 2.994578 3.232087 2.472320 1.315186 7 H 1.073404 2.096356 3.457935 4.125078 3.583729 8 H 2.068736 1.075512 2.208434 3.195397 3.172290 9 H 3.583786 3.172290 3.195397 2.208434 1.075512 10 H 2.599807 3.192280 3.297956 2.717130 2.087145 11 H 3.045554 3.583729 4.125078 3.457935 2.096356 12 H 1.071961 2.087145 2.717130 3.297956 3.192280 13 H 3.344945 2.147237 1.081835 2.236435 3.317954 14 H 2.720042 2.137516 1.082938 2.217311 3.289520 15 H 3.661958 3.289520 2.217311 1.082938 2.137516 16 H 4.164200 3.317954 2.236435 1.081835 2.147237 6 7 8 9 10 6 C 0.000000 7 H 3.045554 0.000000 8 H 3.583786 2.420266 0.000000 9 H 2.068736 3.981705 3.246313 0.000000 10 H 1.071961 3.139800 4.014195 3.034851 0.000000 11 H 1.073404 3.079273 3.981705 2.420266 1.819372 12 H 2.599807 1.819372 3.034851 4.014195 2.126550 13 H 4.164200 4.239120 2.424194 3.667036 4.339746 14 H 3.661958 3.781511 3.028905 4.070834 3.398497 15 H 2.720042 4.616992 4.070834 3.028905 2.589205 16 H 3.344945 5.015081 3.667036 2.424194 3.724816 11 12 13 14 15 11 H 0.000000 12 H 3.139800 0.000000 13 H 5.015081 3.724816 0.000000 14 H 4.616992 2.589205 1.750438 0.000000 15 H 3.781511 3.398497 2.894482 2.278716 0.000000 16 H 4.239120 4.339746 2.332012 2.894482 1.750438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5145078 3.6715589 2.3399611 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5856413585 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= -0.000064 -0.000117 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000046 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724449. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657995531 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700866. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-02 5.03D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-05 6.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-07 5.03D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-10 3.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-12 2.35D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000720703 -0.000665443 0.020936361 2 6 -0.000760489 -0.000218654 -0.001091870 3 6 0.000091623 0.001231086 -0.008688064 4 6 0.000091623 0.001231086 0.008688064 5 6 -0.000760490 -0.000218654 0.001091870 6 6 0.000720703 -0.000665443 -0.020936361 7 1 0.000279437 -0.000542703 0.003454502 8 1 0.000104409 -0.000401268 0.000450746 9 1 0.000104409 -0.000401268 -0.000450746 10 1 -0.000199152 0.000381007 -0.000989289 11 1 0.000279437 -0.000542703 -0.003454502 12 1 -0.000199152 0.000381007 0.000989289 13 1 -0.000055633 0.000187780 -0.000589719 14 1 -0.000180897 0.000028195 -0.000221161 15 1 -0.000180897 0.000028195 0.000221161 16 1 -0.000055633 0.000187780 0.000589719 ------------------------------------------------------------------- Cartesian Forces: Max 0.020936361 RMS 0.004710058 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 = 0.000000888 at pt 26 Maximum DWI gradient std dev = 0.005438829 at pt 36 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 = 0.29008 NET REACTION COORDINATE UP TO THIS POINT = 3.48430 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187550 1.195996 1.344531 2 6 0 -0.418716 0.029712 1.371131 3 6 0 0.201706 -1.223094 0.812742 4 6 0 0.201706 -1.223094 -0.812742 5 6 0 -0.418716 0.029712 -1.371131 6 6 0 0.187550 1.195996 -1.344531 7 1 0 -0.316994 2.111176 1.589896 8 1 0 -1.461536 -0.019814 1.629532 9 1 0 -1.461536 -0.019814 -1.629532 10 1 0 1.222328 1.286404 -1.078660 11 1 0 -0.316994 2.111176 -1.589896 12 1 0 1.222328 1.286404 1.078660 13 1 0 -0.324713 -2.102658 1.159112 14 1 0 1.231682 -1.306225 1.136958 15 1 0 1.231682 -1.306225 -1.136958 16 1 0 -0.324713 -2.102658 -1.159112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314719 0.000000 3 C 2.476893 1.505406 0.000000 4 C 3.241299 2.593019 1.625483 0.000000 5 C 3.017052 2.742263 2.593019 1.505406 0.000000 6 C 2.689062 3.017052 3.241299 2.476893 1.314719 7 H 1.073464 2.095400 3.462713 4.142351 3.620846 8 H 2.068552 1.075499 2.209390 3.190448 3.177091 9 H 3.611472 3.177091 3.190448 2.209390 1.075499 10 H 2.636435 3.205273 3.304035 2.722124 2.087544 11 H 3.114961 3.620846 4.142351 3.462713 2.095400 12 H 1.072206 2.087544 2.722124 3.304035 3.205273 13 H 3.343339 2.144946 1.082000 2.222377 3.310283 14 H 2.719266 2.136206 1.082994 2.206601 3.286191 15 H 3.675474 3.286191 2.206601 1.082994 2.136206 16 H 4.172741 3.310283 2.222377 1.082000 2.144946 6 7 8 9 10 6 C 0.000000 7 H 3.114961 0.000000 8 H 3.611472 2.419229 0.000000 9 H 2.068552 4.026886 3.259064 0.000000 10 H 1.072206 3.189193 4.030339 3.035258 0.000000 11 H 1.073464 3.179791 4.026886 2.419229 1.819649 12 H 2.636435 1.819649 3.035258 4.030339 2.157320 13 H 4.172741 4.235804 2.419070 3.661576 4.345883 14 H 3.675474 3.779178 3.025046 4.069612 3.410392 15 H 2.719266 4.638185 4.069612 3.025046 2.593301 16 H 3.343339 5.031253 3.661576 2.419070 3.726332 11 12 13 14 15 11 H 0.000000 12 H 3.189193 0.000000 13 H 5.031253 3.726332 0.000000 14 H 4.638185 2.593301 1.748474 0.000000 15 H 3.779178 3.410392 2.885933 2.273916 0.000000 16 H 4.235804 4.345883 2.318224 2.885933 1.748474 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5226767 3.6286250 2.3246566 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3283136474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= -0.000030 -0.000121 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000063 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724341. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.660887476 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700738. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 4.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-05 6.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-08 4.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.72D-10 3.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-12 2.33D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 3.19D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000607173 -0.000822290 0.018755787 2 6 -0.000653147 -0.000099699 0.000022812 3 6 0.000012149 0.001266623 -0.005028438 4 6 0.000012149 0.001266623 0.005028438 5 6 -0.000653147 -0.000099699 -0.000022812 6 6 0.000607174 -0.000822290 -0.018755787 7 1 0.000248018 -0.000580181 0.003034277 8 1 0.000065071 -0.000325104 0.000368934 9 1 0.000065071 -0.000325104 -0.000368934 10 1 -0.000136560 0.000333602 -0.001071017 11 1 0.000248018 -0.000580181 -0.003034277 12 1 -0.000136560 0.000333602 0.001071017 13 1 -0.000031636 0.000153772 -0.000334530 14 1 -0.000111069 0.000073277 -0.000122313 15 1 -0.000111069 0.000073277 0.000122313 16 1 -0.000031636 0.000153772 0.000334530 ------------------------------------------------------------------- Cartesian Forces: Max 0.018755787 RMS 0.004038607 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 = 0.000000173 at pt 21 Maximum DWI gradient std dev = 0.006146327 at pt 36 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 = 0.29014 NET REACTION COORDINATE UP TO THIS POINT = 3.77445 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188530 1.194671 1.370736 2 6 0 -0.419697 0.029433 1.371868 3 6 0 0.201694 -1.221234 0.807059 4 6 0 0.201694 -1.221234 -0.807059 5 6 0 -0.419697 0.029433 -1.371868 6 6 0 0.188530 1.194671 -1.370736 7 1 0 -0.314477 2.103936 1.640150 8 1 0 -1.460974 -0.024734 1.635505 9 1 0 -1.460974 -0.024734 -1.635505 10 1 0 1.221058 1.291544 -1.097412 11 1 0 -0.314477 2.103936 -1.640150 12 1 0 1.221058 1.291544 1.097412 13 1 0 -0.325012 -2.100278 1.154731 14 1 0 1.230335 -1.304640 1.135506 15 1 0 1.230335 -1.304640 -1.135506 16 1 0 -0.325012 -2.100278 -1.154731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314428 0.000000 3 C 2.480827 1.506422 0.000000 4 C 3.252624 2.588053 1.614118 0.000000 5 C 3.041315 2.743736 2.588053 1.506422 0.000000 6 C 2.741472 3.041315 3.252624 2.480827 1.314428 7 H 1.073482 2.094423 3.466588 4.160772 3.658809 8 H 2.068313 1.075498 2.209616 3.187820 3.182999 9 H 3.639409 3.182999 3.187820 2.209616 1.075498 10 H 2.677172 3.222164 3.313633 2.727171 2.088140 11 H 3.185155 3.658809 4.160772 3.466588 2.094423 12 H 1.072476 2.088140 2.727171 3.313633 3.222164 13 H 3.341717 2.142845 1.082133 2.213314 3.305804 14 H 2.717949 2.135000 1.083022 2.199686 3.284704 15 H 3.689602 3.284704 2.199686 1.083022 2.135000 16 H 4.183109 3.305804 2.213314 1.082133 2.142845 6 7 8 9 10 6 C 0.000000 7 H 3.185155 0.000000 8 H 3.639409 2.417791 0.000000 9 H 2.068313 4.071315 3.271009 0.000000 10 H 1.072476 3.242236 4.049039 3.035693 0.000000 11 H 1.073482 3.280299 4.071315 2.417791 1.820004 12 H 2.677172 1.820004 3.035693 4.049039 2.194824 13 H 4.183109 4.232157 2.414422 3.658375 4.355105 14 H 3.689602 3.776176 3.021804 4.069374 3.424351 15 H 2.717949 4.659303 4.069374 3.021804 2.596481 16 H 3.341717 5.048454 3.658375 2.414422 3.728012 11 12 13 14 15 11 H 0.000000 12 H 3.242236 0.000000 13 H 5.048454 3.728012 0.000000 14 H 4.659303 2.596481 1.747144 0.000000 15 H 3.776176 3.424351 2.880508 2.271012 0.000000 16 H 4.232157 4.355105 2.309463 2.880508 1.747144 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5323692 3.5780691 2.3065465 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9780823515 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= 0.000006 -0.000127 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000074 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.663399698 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-02 4.82D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-05 6.46D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-08 4.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-10 3.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-12 2.33D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000508226 -0.000931007 0.016677874 2 6 -0.000588363 0.000005638 0.000956431 3 6 -0.000008729 0.001252063 -0.002807976 4 6 -0.000008729 0.001252063 0.002807976 5 6 -0.000588363 0.000005638 -0.000956431 6 6 0.000508226 -0.000931007 -0.016677874 7 1 0.000210166 -0.000561284 0.002589179 8 1 0.000024689 -0.000252311 0.000298730 9 1 0.000024689 -0.000252311 -0.000298730 10 1 -0.000079949 0.000262335 -0.001106319 11 1 0.000210166 -0.000561284 -0.002589179 12 1 -0.000079949 0.000262335 0.001106319 13 1 -0.000002875 0.000121602 -0.000181227 14 1 -0.000063164 0.000102964 -0.000064583 15 1 -0.000063164 0.000102964 0.000064583 16 1 -0.000002875 0.000121602 0.000181227 ------------------------------------------------------------------- Cartesian Forces: Max 0.016677874 RMS 0.003527110 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 = 0.000000310 at pt 71 Maximum DWI gradient std dev = 0.006519689 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 = 0.29028 NET REACTION COORDINATE UP TO THIS POINT = 4.06473 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189510 1.193025 1.397280 2 6 0 -0.420748 0.029249 1.374030 3 6 0 0.201675 -1.219130 0.803419 4 6 0 0.201675 -1.219130 -0.803419 5 6 0 -0.420748 0.029249 -1.374030 6 6 0 0.189510 1.193025 -1.397280 7 1 0 -0.312188 2.096138 1.688887 8 1 0 -1.460974 -0.029056 1.640968 9 1 0 -1.460974 -0.029056 -1.640968 10 1 0 1.220466 1.295951 -1.119174 11 1 0 -0.312188 2.096138 -1.688887 12 1 0 1.220466 1.295951 1.119174 13 1 0 -0.324783 -2.098115 1.151980 14 1 0 1.229474 -1.302353 1.134601 15 1 0 1.229474 -1.302353 -1.134601 16 1 0 -0.324783 -2.098115 -1.151980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314279 0.000000 3 C 2.484213 1.507136 0.000000 4 C 3.265229 2.585952 1.606838 0.000000 5 C 3.067075 2.748060 2.585952 1.507136 0.000000 6 C 2.794561 3.067075 3.265229 2.484213 1.314279 7 H 1.073474 2.093549 3.469742 4.179312 3.696657 8 H 2.068083 1.075512 2.209563 3.186802 3.189935 9 H 3.667224 3.189935 3.186802 2.209563 1.075512 10 H 2.721397 3.242558 3.325648 2.731899 2.088796 11 H 3.254495 3.696657 4.179312 3.469742 2.093549 12 H 1.072757 2.088796 2.731899 3.325648 3.242558 13 H 3.340102 2.141073 1.082251 2.207569 3.303879 14 H 2.716144 2.133945 1.083041 2.195271 3.284756 15 H 3.703898 3.284756 2.195271 1.083041 2.133945 16 H 4.194620 3.303879 2.207569 1.082251 2.141073 6 7 8 9 10 6 C 0.000000 7 H 3.254495 0.000000 8 H 3.667224 2.416290 0.000000 9 H 2.068083 4.113890 3.281936 0.000000 10 H 1.072757 3.297655 4.069908 3.036122 0.000000 11 H 1.073474 3.377773 4.113890 2.416290 1.820411 12 H 2.721397 1.820411 3.036122 4.069908 2.238347 13 H 4.194620 4.228497 2.410611 3.656842 4.366420 14 H 3.703898 3.772756 3.019305 4.069837 3.439588 15 H 2.716144 4.679587 4.069837 3.019305 2.598365 16 H 3.340102 5.065811 3.656842 2.410611 3.729418 11 12 13 14 15 11 H 0.000000 12 H 3.297655 0.000000 13 H 5.065811 3.729418 0.000000 14 H 4.679587 2.598365 1.746212 0.000000 15 H 3.772756 3.439588 2.877048 2.269201 0.000000 16 H 4.228497 4.366420 2.303961 2.877048 1.746212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5434177 3.5224683 2.2865451 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5609538747 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= 0.000043 -0.000135 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000079 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724253. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665598891 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700616. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 4.72D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-03 9.96D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 6.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.75D-08 4.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-10 3.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.97D-12 2.29D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000428661 -0.001012953 0.014747984 2 6 -0.000544322 0.000070964 0.001587990 3 6 -0.000003694 0.001240426 -0.001591664 4 6 -0.000003694 0.001240426 0.001591664 5 6 -0.000544322 0.000070964 -0.001587990 6 6 0.000428661 -0.001012953 -0.014747984 7 1 0.000171666 -0.000508799 0.002175324 8 1 -0.000008556 -0.000192220 0.000237143 9 1 -0.000008556 -0.000192220 -0.000237143 10 1 -0.000033768 0.000184716 -0.001101573 11 1 0.000171666 -0.000508799 -0.002175324 12 1 -0.000033768 0.000184716 0.001101573 13 1 0.000023011 0.000096702 -0.000102232 14 1 -0.000032997 0.000121164 -0.000039473 15 1 -0.000032997 0.000121164 0.000039473 16 1 0.000023011 0.000096702 0.000102232 ------------------------------------------------------------------- Cartesian Forces: Max 0.014747984 RMS 0.003109180 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 = 0.000000457 at pt 69 Maximum DWI gradient std dev = 0.006498342 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 = 0.29039 NET REACTION COORDINATE UP TO THIS POINT = 4.35512 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190485 1.191051 1.423961 2 6 0 -0.421886 0.029134 1.377397 3 6 0 0.201678 -1.216747 0.801017 4 6 0 0.201678 -1.216747 -0.801017 5 6 0 -0.421886 0.029134 -1.377397 6 6 0 0.190485 1.191051 -1.423961 7 1 0 -0.310107 2.088092 1.735464 8 1 0 -1.461557 -0.032801 1.645785 9 1 0 -1.461557 -0.032801 -1.645785 10 1 0 1.220564 1.299308 -1.143562 11 1 0 -0.310107 2.088092 -1.735464 12 1 0 1.220564 1.299308 1.143562 13 1 0 -0.323994 -2.096124 1.150113 14 1 0 1.228994 -1.299418 1.133891 15 1 0 1.228994 -1.299418 -1.133891 16 1 0 -0.323994 -2.096124 -1.150113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314237 0.000000 3 C 2.487102 1.507735 0.000000 4 C 3.278436 2.585834 1.602033 0.000000 5 C 3.093972 2.754795 2.585834 1.507735 0.000000 6 C 2.847923 3.093972 3.278436 2.487102 1.314237 7 H 1.073457 2.092849 3.472330 4.197335 3.733860 8 H 2.067912 1.075539 2.209459 3.186678 3.197559 9 H 3.694645 3.197559 3.186678 2.209459 1.075539 10 H 2.768567 3.265918 3.339169 2.736055 2.089417 11 H 3.322235 3.733860 4.197335 3.472330 2.092849 12 H 1.073036 2.089417 2.736055 3.339169 3.265918 13 H 3.338443 2.139618 1.082361 2.203757 3.303728 14 H 2.713868 2.133014 1.083059 2.192277 3.285882 15 H 3.718003 3.285882 2.192277 1.083059 2.133014 16 H 4.206670 3.303728 2.203757 1.082361 2.139618 6 7 8 9 10 6 C 0.000000 7 H 3.322235 0.000000 8 H 3.694645 2.414967 0.000000 9 H 2.067912 4.154139 3.291570 0.000000 10 H 1.073036 3.354688 4.092523 3.036530 0.000000 11 H 1.073457 3.470929 4.154139 2.414967 1.820847 12 H 2.768567 1.820847 3.036530 4.092523 2.287125 13 H 4.206670 4.224985 2.407705 3.656283 4.378992 14 H 3.718003 3.769078 3.017518 4.070624 3.455466 15 H 2.713868 4.698644 4.070624 3.017518 2.598758 16 H 3.338443 5.082757 3.656283 2.407705 3.730236 11 12 13 14 15 11 H 0.000000 12 H 3.354688 0.000000 13 H 5.082757 3.730236 0.000000 14 H 4.698644 2.598758 1.745501 0.000000 15 H 3.769078 3.455466 2.874576 2.267782 0.000000 16 H 4.224985 4.378992 2.300227 2.874576 1.745501 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5558983 3.4640375 2.2654964 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1046086017 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= 0.000077 -0.000145 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000079 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.667530327 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700574. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 4.63D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-03 9.60D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 6.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.47D-08 4.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-10 2.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-12 2.21D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000365711 -0.001076426 0.012989182 2 6 -0.000511417 0.000107468 0.001911081 3 6 0.000012501 0.001234926 -0.000946119 4 6 0.000012501 0.001234926 0.000946119 5 6 -0.000511417 0.000107468 -0.001911081 6 6 0.000365711 -0.001076426 -0.012989182 7 1 0.000136982 -0.000446008 0.001817527 8 1 -0.000032983 -0.000144479 0.000179182 9 1 -0.000032983 -0.000144479 -0.000179182 10 1 0.000000741 0.000112809 -0.001068207 11 1 0.000136982 -0.000446008 -0.001817527 12 1 0.000000741 0.000112809 0.001068207 13 1 0.000042799 0.000079567 -0.000064555 14 1 -0.000014334 0.000132143 -0.000031121 15 1 -0.000014334 0.000132143 0.000031121 16 1 0.000042799 0.000079567 0.000064555 ------------------------------------------------------------------- Cartesian Forces: Max 0.012989182 RMS 0.002747096 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 = 0.000000505 at pt 69 Maximum DWI gradient std dev = 0.006257785 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 = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 4.64556 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191459 1.188731 1.450672 2 6 0 -0.423130 0.029072 1.381641 3 6 0 0.201726 -1.214053 0.799345 4 6 0 0.201726 -1.214053 -0.799345 5 6 0 -0.423130 0.029072 -1.381641 6 6 0 0.191459 1.188731 -1.450672 7 1 0 -0.308216 2.079956 1.779781 8 1 0 -1.462723 -0.035994 1.649722 9 1 0 -1.462723 -0.035994 -1.649722 10 1 0 1.221337 1.301462 -1.170276 11 1 0 -0.308216 2.079956 -1.779781 12 1 0 1.221337 1.301462 1.170276 13 1 0 -0.322661 -2.094229 1.148682 14 1 0 1.228817 -1.295857 1.133190 15 1 0 1.228817 -1.295857 -1.133190 16 1 0 -0.322661 -2.094229 -1.148682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314266 0.000000 3 C 2.489519 1.508269 0.000000 4 C 3.291817 2.586988 1.598691 0.000000 5 C 3.121623 2.763282 2.586988 1.508269 0.000000 6 C 2.901345 3.121623 3.291817 2.489519 1.314266 7 H 1.073438 2.092330 3.474448 4.214550 3.770135 8 H 2.067823 1.075572 2.209379 3.186871 3.205332 9 H 3.721386 3.205332 3.186871 2.209379 1.075572 10 H 2.818284 3.291736 3.353629 2.739527 2.089958 11 H 3.388184 3.770135 4.214550 3.474448 2.092330 12 H 1.073303 2.089958 2.739527 3.353629 3.291736 13 H 3.336667 2.138404 1.082464 2.201023 3.304699 14 H 2.711105 2.132157 1.083079 2.190045 3.287665 15 H 3.731707 3.287665 2.190045 1.083079 2.132157 16 H 4.218862 3.304699 2.201023 1.082464 2.138404 6 7 8 9 10 6 C 0.000000 7 H 3.388184 0.000000 8 H 3.721386 2.413928 0.000000 9 H 2.067823 4.191852 3.299444 0.000000 10 H 1.073303 3.412979 4.116474 3.036912 0.000000 11 H 1.073438 3.559563 4.191852 2.413928 1.821286 12 H 2.818284 1.821286 3.036912 4.116474 2.340551 13 H 4.218862 4.221649 2.405642 3.656110 4.392290 14 H 3.731707 3.765192 3.016364 4.071393 3.471610 15 H 2.711105 4.716353 4.071393 3.016364 2.597595 16 H 3.336667 5.099013 3.656110 2.405642 3.730297 11 12 13 14 15 11 H 0.000000 12 H 3.412979 0.000000 13 H 5.099013 3.730297 0.000000 14 H 4.716353 2.597595 1.744913 0.000000 15 H 3.765192 3.471610 2.872529 2.266380 0.000000 16 H 4.221649 4.392290 2.297364 2.872529 1.744913 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5699318 3.4043988 2.2440425 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6309859246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= 0.000108 -0.000154 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000076 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724079. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.669227986 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700376. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-02 4.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-03 9.45D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-05 6.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-08 4.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-10 2.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-12 2.09D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.30D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000314591 -0.001121390 0.011410213 2 6 -0.000486291 0.000134387 0.001982624 3 6 0.000035795 0.001219603 -0.000593322 4 6 0.000035795 0.001219603 0.000593322 5 6 -0.000486291 0.000134387 -0.001982624 6 6 0.000314591 -0.001121390 -0.011410213 7 1 0.000107388 -0.000385736 0.001518328 8 1 -0.000050220 -0.000105176 0.000121184 9 1 -0.000050220 -0.000105176 -0.000121184 10 1 0.000024691 0.000051738 -0.001018358 11 1 0.000107388 -0.000385736 -0.001518328 12 1 0.000024691 0.000051738 0.001018358 13 1 0.000056552 0.000068150 -0.000045875 14 1 -0.000002507 0.000138424 -0.000028489 15 1 -0.000002507 0.000138424 0.000028489 16 1 0.000056552 0.000068150 0.000045875 ------------------------------------------------------------------- Cartesian Forces: Max 0.011410213 RMS 0.002425040 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 = 0.000000510 at pt 69 Maximum DWI gradient std dev = 0.006005350 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 4.93604 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192434 1.186052 1.477364 2 6 0 -0.424502 0.029072 1.386404 3 6 0 0.201847 -1.211051 0.798122 4 6 0 0.201847 -1.211051 -0.798122 5 6 0 -0.424502 0.029072 -1.386404 6 6 0 0.192434 1.186052 -1.477364 7 1 0 -0.306517 2.071793 1.821954 8 1 0 -1.464494 -0.038611 1.652432 9 1 0 -1.464494 -0.038611 -1.652432 10 1 0 1.222766 1.302353 -1.199142 11 1 0 -0.306517 2.071793 -1.821954 12 1 0 1.222766 1.302353 1.199142 13 1 0 -0.320820 -2.092366 1.147474 14 1 0 1.228897 -1.291676 1.132440 15 1 0 1.228897 -1.291676 -1.132440 16 1 0 -0.320820 -2.092366 -1.147474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314339 0.000000 3 C 2.491498 1.508739 0.000000 4 C 3.305151 2.588893 1.596243 0.000000 5 C 3.149663 2.772807 2.588893 1.508739 0.000000 6 C 2.954727 3.149663 3.305151 2.491498 1.314339 7 H 1.073421 2.091969 3.476166 4.230874 3.805284 8 H 2.067815 1.075609 2.209333 3.186929 3.212582 9 H 3.747110 3.212582 3.186929 2.209333 1.075609 10 H 2.870329 3.319605 3.368759 2.742315 2.090407 11 H 3.452389 3.805284 4.230874 3.476166 2.091969 12 H 1.073553 2.090407 2.742315 3.368759 3.319605 13 H 3.334709 2.137367 1.082564 2.198918 3.306325 14 H 2.707834 2.131337 1.083098 2.188242 3.289784 15 H 3.744926 3.289784 2.188242 1.083098 2.131337 16 H 4.230985 3.306325 2.198918 1.082564 2.137367 6 7 8 9 10 6 C 0.000000 7 H 3.452389 0.000000 8 H 3.747110 2.413183 0.000000 9 H 2.067815 4.226828 3.304864 0.000000 10 H 1.073553 3.472429 4.141379 3.037272 0.000000 11 H 1.073421 3.643908 4.226828 2.413183 1.821713 12 H 2.870329 1.821713 3.037272 4.141379 2.398284 13 H 4.230985 4.218453 2.404346 3.655868 4.406062 14 H 3.744926 3.761097 3.015778 4.071859 3.487879 15 H 2.707834 4.732744 4.071859 3.015778 2.594893 16 H 3.334709 5.114482 3.655868 2.404346 3.729536 11 12 13 14 15 11 H 0.000000 12 H 3.472429 0.000000 13 H 5.114482 3.729536 0.000000 14 H 4.732744 2.594893 1.744406 0.000000 15 H 3.761097 3.487879 2.870669 2.264881 0.000000 16 H 4.218453 4.406062 2.294948 2.870669 1.744406 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5855533 3.3446845 2.2226331 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1551971919 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= 0.000133 -0.000159 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000072 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724079. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.670720150 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700376. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-03 9.53D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-05 6.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.01D-08 4.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-12 1.98D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270833 -0.001147906 0.010009470 2 6 -0.000466079 0.000164475 0.001875808 3 6 0.000064686 0.001183151 -0.000388715 4 6 0.000064686 0.001183151 0.000388715 5 6 -0.000466079 0.000164475 -0.001875808 6 6 0.000270833 -0.001147906 -0.010009470 7 1 0.000082071 -0.000332100 0.001270412 8 1 -0.000061990 -0.000070803 0.000061672 9 1 -0.000061990 -0.000070803 -0.000061672 10 1 0.000039801 0.000001892 -0.000962029 11 1 0.000082071 -0.000332100 -0.001270412 12 1 0.000039801 0.000001892 0.000962029 13 1 0.000065407 0.000060222 -0.000034920 14 1 0.000005270 0.000141068 -0.000026606 15 1 0.000005270 0.000141068 0.000026606 16 1 0.000065407 0.000060222 0.000034920 ------------------------------------------------------------------- Cartesian Forces: Max 0.010009470 RMS 0.002136967 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 = 0.000000493 at pt 68 Maximum DWI gradient std dev = 0.005873386 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 5.22653 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193411 1.183006 1.504013 2 6 0 -0.426020 0.029162 1.391337 3 6 0 0.202072 -1.207771 0.797189 4 6 0 0.202072 -1.207771 -0.797189 5 6 0 -0.426020 0.029162 -1.391337 6 6 0 0.193411 1.183006 -1.504013 7 1 0 -0.305042 2.063632 1.862119 8 1 0 -1.466907 -0.040569 1.653468 9 1 0 -1.466907 -0.040569 -1.653468 10 1 0 1.224840 1.301954 -1.230126 11 1 0 -0.305042 2.063632 -1.862119 12 1 0 1.224840 1.301954 1.230126 13 1 0 -0.318502 -2.090492 1.146414 14 1 0 1.229211 -1.286884 1.131655 15 1 0 1.229211 -1.286884 -1.131655 16 1 0 -0.318502 -2.090492 -1.146414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314438 0.000000 3 C 2.493089 1.509143 0.000000 4 C 3.318347 2.591167 1.594378 0.000000 5 C 3.177751 2.782674 2.591167 1.509143 0.000000 6 C 3.008027 3.177751 3.318347 2.493089 1.314438 7 H 1.073404 2.091731 3.477545 4.246312 3.839099 8 H 2.067881 1.075649 2.209313 3.186467 3.218563 9 H 3.771403 3.218563 3.186467 2.209313 1.075649 10 H 2.924639 3.349239 3.384491 2.744486 2.090772 11 H 3.514940 3.839099 4.246312 3.477545 2.091731 12 H 1.073782 2.090772 2.744486 3.384491 3.349239 13 H 3.332525 2.136464 1.082660 2.197223 3.308274 14 H 2.704051 2.130540 1.083116 2.186713 3.291999 15 H 3.757657 3.291999 2.186713 1.083116 2.130540 16 H 4.242949 3.308274 2.197223 1.082660 2.136464 6 7 8 9 10 6 C 0.000000 7 H 3.514940 0.000000 8 H 3.771403 2.412702 0.000000 9 H 2.067881 4.258750 3.306936 0.000000 10 H 1.073782 3.533082 4.166891 3.037613 0.000000 11 H 1.073404 3.724239 4.258750 2.412702 1.822116 12 H 2.924639 1.822116 3.037613 4.166891 2.460251 13 H 4.242949 4.215348 2.403772 3.655182 4.420242 14 H 3.757657 3.756789 3.015732 4.071764 3.504299 15 H 2.704051 4.747902 4.071764 3.015732 2.590714 16 H 3.332525 5.129152 3.655182 2.403772 3.727949 11 12 13 14 15 11 H 0.000000 12 H 3.533082 0.000000 13 H 5.129152 3.727949 0.000000 14 H 4.747902 2.590714 1.743967 0.000000 15 H 3.756789 3.504299 2.868938 2.263311 0.000000 16 H 4.215348 4.420242 2.292829 2.868938 1.743967 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6026980 3.2857023 2.2015839 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6872921934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= 0.000153 -0.000159 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000066 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723941. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.672031876 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700198. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 4.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-03 9.61D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-05 5.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-08 4.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-10 2.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.68D-12 2.07D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231156 -0.001159049 0.008778220 2 6 -0.000447598 0.000202534 0.001656509 3 6 0.000097315 0.001124495 -0.000263227 4 6 0.000097315 0.001124495 0.000263227 5 6 -0.000447599 0.000202534 -0.001656509 6 6 0.000231156 -0.001159049 -0.008778220 7 1 0.000059748 -0.000285154 0.001064596 8 1 -0.000068870 -0.000039201 0.000000998 9 1 -0.000068870 -0.000039201 -0.000000998 10 1 0.000047253 -0.000038515 -0.000906057 11 1 0.000059747 -0.000285154 -0.001064596 12 1 0.000047253 -0.000038515 0.000906057 13 1 0.000070480 0.000054296 -0.000027033 14 1 0.000010517 0.000140594 -0.000023997 15 1 0.000010517 0.000140594 0.000023997 16 1 0.000070480 0.000054296 0.000027033 ------------------------------------------------------------------- Cartesian Forces: Max 0.008778220 RMS 0.001880391 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 = 0.000000463 at pt 68 Maximum DWI gradient std dev = 0.005953374 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 5.51702 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194382 1.179589 1.530606 2 6 0 -0.427698 0.029384 1.396116 3 6 0 0.202435 -1.204261 0.796456 4 6 0 0.202435 -1.204261 -0.796456 5 6 0 -0.427698 0.029384 -1.396116 6 6 0 0.194382 1.179589 -1.530606 7 1 0 -0.303849 2.055496 1.900354 8 1 0 -1.470010 -0.041739 1.652324 9 1 0 -1.470010 -0.041739 -1.652324 10 1 0 1.227554 1.300232 -1.263293 11 1 0 -0.303849 2.055496 -1.900354 12 1 0 1.227554 1.300232 1.263293 13 1 0 -0.315746 -2.088580 1.145488 14 1 0 1.229748 -1.281510 1.130876 15 1 0 1.229748 -1.281510 -1.130876 16 1 0 -0.315746 -2.088580 -1.145488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314550 0.000000 3 C 2.494349 1.509483 0.000000 4 C 3.331369 2.593514 1.592912 0.000000 5 C 3.205566 2.792232 2.593514 1.509483 0.000000 6 C 3.061212 3.205566 3.331369 2.494349 1.314550 7 H 1.073388 2.091584 3.478639 4.260882 3.871328 8 H 2.068008 1.075693 2.209307 3.185130 3.222492 9 H 3.793795 3.222492 3.185130 2.209307 1.075693 10 H 2.981253 3.380439 3.400870 2.746141 2.091066 11 H 3.575882 3.871328 4.260882 3.478639 2.091584 12 H 1.073991 2.091066 2.746141 3.400870 3.380439 13 H 3.330086 2.135678 1.082754 2.195832 3.310296 14 H 2.699773 2.129770 1.083132 2.185394 3.294124 15 H 3.769943 3.294124 2.185394 1.083132 2.129770 16 H 4.254719 3.310296 2.195832 1.082754 2.135678 6 7 8 9 10 6 C 0.000000 7 H 3.575882 0.000000 8 H 3.793795 2.412435 0.000000 9 H 2.068008 4.287172 3.304648 0.000000 10 H 1.073991 3.595035 4.192680 3.037941 0.000000 11 H 1.073388 3.800707 4.287172 2.412435 1.822489 12 H 2.981253 1.822489 3.037941 4.192680 2.526585 13 H 4.254719 4.212284 2.403907 3.653716 4.434868 14 H 3.769943 3.752283 3.016228 4.070863 3.521000 15 H 2.699773 4.761920 4.070863 3.016228 2.585137 16 H 3.330086 5.143021 3.653716 2.403907 3.725548 11 12 13 14 15 11 H 0.000000 12 H 3.595035 0.000000 13 H 5.143021 3.725548 0.000000 14 H 4.761920 2.585137 1.743595 0.000000 15 H 3.752283 3.521000 2.867358 2.261751 0.000000 16 H 4.212284 4.434868 2.290976 2.867358 1.743595 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6212415 3.2280646 2.1811335 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2343803663 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= 0.000167 -0.000154 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000058 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723825. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.673186195 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700038. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-02 4.34D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-03 9.68D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 5.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D-08 4.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-10 2.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-12 2.19D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-15 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193667 -0.001159660 0.007704134 2 6 -0.000428442 0.000248508 0.001376633 3 6 0.000131415 0.001049093 -0.000183464 4 6 0.000131415 0.001049093 0.000183464 5 6 -0.000428443 0.000248508 -0.001376633 6 6 0.000193666 -0.001159661 -0.007704134 7 1 0.000039658 -0.000243933 0.000893118 8 1 -0.000070311 -0.000009303 -0.000059288 9 1 -0.000070311 -0.000009303 0.000059288 10 1 0.000047300 -0.000071801 -0.000854269 11 1 0.000039658 -0.000243933 -0.000893118 12 1 0.000047300 -0.000071801 0.000854269 13 1 0.000072660 0.000049571 -0.000020577 14 1 0.000014054 0.000137526 -0.000020556 15 1 0.000014054 0.000137526 0.000020556 16 1 0.000072660 0.000049571 0.000020577 ------------------------------------------------------------------- Cartesian Forces: Max 0.007704134 RMS 0.001654037 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 = 0.000000426 at pt 69 Maximum DWI gradient std dev = 0.006369525 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 5.80750 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195331 1.175797 1.557113 2 6 0 -0.429538 0.029785 1.400446 3 6 0 0.202968 -1.200575 0.795862 4 6 0 0.202968 -1.200575 -0.795862 5 6 0 -0.429538 0.029785 -1.400446 6 6 0 0.195331 1.175797 -1.557113 7 1 0 -0.303014 2.047419 1.936659 8 1 0 -1.473831 -0.041962 1.648488 9 1 0 -1.473831 -0.041962 -1.648488 10 1 0 1.230892 1.297141 -1.298750 11 1 0 -0.303014 2.047419 -1.936659 12 1 0 1.230892 1.297141 1.298750 13 1 0 -0.312592 -2.086613 1.144706 14 1 0 1.230502 -1.275601 1.130151 15 1 0 1.230502 -1.275601 -1.130151 16 1 0 -0.312592 -2.086613 -1.144706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314667 0.000000 3 C 2.495337 1.509759 0.000000 4 C 3.344202 2.595692 1.591723 0.000000 5 C 3.232794 2.800891 2.595692 1.509759 0.000000 6 C 3.114225 3.232794 3.344202 2.495337 1.314667 7 H 1.073373 2.091502 3.479497 4.274594 3.901682 8 H 2.068185 1.075742 2.209301 3.182591 3.223615 9 H 3.813780 3.223615 3.182591 2.209301 1.075742 10 H 3.040240 3.413045 3.417983 2.747382 2.091306 11 H 3.635177 3.901682 4.274594 3.479497 2.091502 12 H 1.074180 2.091306 2.747382 3.417983 3.413045 13 H 3.327368 2.134999 1.082847 2.194691 3.312192 14 H 2.695037 2.129043 1.083145 2.184257 3.296010 15 H 3.781840 3.296010 2.184257 1.083145 2.129043 16 H 4.266278 3.312192 2.194691 1.082847 2.134999 6 7 8 9 10 6 C 0.000000 7 H 3.635177 0.000000 8 H 3.813780 2.412337 0.000000 9 H 2.068185 4.311566 3.296977 0.000000 10 H 1.074180 3.658367 4.218404 3.038263 0.000000 11 H 1.073373 3.873317 4.311566 2.412337 1.822831 12 H 3.040240 1.822831 3.038263 4.218404 2.597499 13 H 4.266278 4.209216 2.404759 3.651165 4.450012 14 H 3.781840 3.747611 3.017276 4.068921 3.538157 15 H 2.695037 4.774877 4.068921 3.017276 2.578260 16 H 3.327368 5.156076 3.651165 2.404759 3.722346 11 12 13 14 15 11 H 0.000000 12 H 3.658367 0.000000 13 H 5.156076 3.722346 0.000000 14 H 4.774877 2.578260 1.743299 0.000000 15 H 3.747611 3.538157 2.865982 2.260302 0.000000 16 H 4.209216 4.450012 2.289412 2.865982 1.743299 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6410431 3.1722686 2.1614778 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8020846508 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= 0.000173 -0.000145 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000048 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723771. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674204728 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699974. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-02 4.28D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-03 9.74D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-05 5.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-08 4.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-10 2.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-12 2.29D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.12D-15 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157606 -0.001154442 0.006773995 2 6 -0.000407453 0.000300251 0.001075030 3 6 0.000164694 0.000964482 -0.000131997 4 6 0.000164694 0.000964482 0.000131997 5 6 -0.000407453 0.000300251 -0.001075030 6 6 0.000157606 -0.001154442 -0.006773995 7 1 0.000021773 -0.000207641 0.000750176 8 1 -0.000065079 0.000019240 -0.000117026 9 1 -0.000065079 0.000019240 0.000117026 10 1 0.000039475 -0.000099992 -0.000808211 11 1 0.000021773 -0.000207641 -0.000750176 12 1 0.000039475 -0.000099992 0.000808211 13 1 0.000072648 0.000045619 -0.000015062 14 1 0.000016335 0.000132483 -0.000016567 15 1 0.000016335 0.000132483 0.000016567 16 1 0.000072648 0.000045619 0.000015062 ------------------------------------------------------------------- Cartesian Forces: Max 0.006773995 RMS 0.001456970 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 = 0.000000386 at pt 69 Maximum DWI gradient std dev = 0.007338232 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 = 0.29047 NET REACTION COORDINATE UP TO THIS POINT = 6.09796 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196234 1.171631 1.583482 2 6 0 -0.431529 0.030415 1.404071 3 6 0 0.203699 -1.196771 0.795365 4 6 0 0.203699 -1.196771 -0.795365 5 6 0 -0.431529 0.030415 -1.404071 6 6 0 0.196234 1.171631 -1.583482 7 1 0 -0.302605 2.039443 1.970987 8 1 0 -1.478357 -0.041076 1.641521 9 1 0 -1.478357 -0.041076 -1.641521 10 1 0 1.234802 1.292621 -1.336572 11 1 0 -0.302605 2.039443 -1.970987 12 1 0 1.234802 1.292621 1.336572 13 1 0 -0.309095 -2.084575 1.144084 14 1 0 1.231467 -1.269222 1.129532 15 1 0 1.231467 -1.269222 -1.129532 16 1 0 -0.309095 -2.084575 -1.144084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314781 0.000000 3 C 2.496100 1.509975 0.000000 4 C 3.356828 2.597502 1.590729 0.000000 5 C 3.259132 2.808143 2.597502 1.509975 0.000000 6 C 3.166965 3.259132 3.356828 2.496100 1.314781 7 H 1.073358 2.091461 3.480160 4.287438 3.929864 8 H 2.068401 1.075798 2.209281 3.178577 3.221272 9 H 3.830869 3.221272 3.178577 2.209281 1.075798 10 H 3.101609 3.446876 3.435899 2.748300 2.091502 11 H 3.692721 3.929864 4.287438 3.480160 2.091461 12 H 1.074350 2.091502 2.748300 3.435899 3.446876 13 H 3.324350 2.134424 1.082939 2.193767 3.313799 14 H 2.689896 2.128376 1.083155 2.183296 3.297538 15 H 3.793404 3.297538 2.183296 1.083155 2.128376 16 H 4.277599 3.313799 2.193767 1.082939 2.134424 6 7 8 9 10 6 C 0.000000 7 H 3.692721 0.000000 8 H 3.830869 2.412364 0.000000 9 H 2.068401 4.331416 3.283042 0.000000 10 H 1.074350 3.723078 4.243703 3.038581 0.000000 11 H 1.073358 3.941974 4.331416 2.412364 1.823143 12 H 3.101609 1.823143 3.038581 4.243703 2.673143 13 H 4.277599 4.206107 2.406346 3.647280 4.465728 14 H 3.793404 3.742818 3.018877 4.065737 3.555941 15 H 2.689896 4.786842 4.065737 3.018877 2.570198 16 H 3.324350 5.168291 3.647280 2.406346 3.718349 11 12 13 14 15 11 H 0.000000 12 H 3.723078 0.000000 13 H 5.168291 3.718349 0.000000 14 H 4.786842 2.570198 1.743084 0.000000 15 H 3.742818 3.555941 2.864866 2.259063 0.000000 16 H 4.206107 4.465728 2.288168 2.864866 1.743084 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6619745 3.1187267 2.1427804 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3951688962 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= 0.000173 -0.000131 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000036 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723741. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.675107833 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699932. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-02 4.22D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-03 9.80D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 5.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.31D-08 4.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-10 2.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.36D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 2.64D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122853 -0.001146612 0.005974904 2 6 -0.000384296 0.000354819 0.000780117 3 6 0.000194933 0.000877590 -0.000099009 4 6 0.000194933 0.000877590 0.000099009 5 6 -0.000384296 0.000354819 -0.000780117 6 6 0.000122853 -0.001146612 -0.005974904 7 1 0.000006579 -0.000175972 0.000631622 8 1 -0.000051882 0.000046260 -0.000169758 9 1 -0.000051882 0.000046260 0.000169758 10 1 0.000023178 -0.000124434 -0.000767737 11 1 0.000006579 -0.000175972 -0.000631623 12 1 0.000023178 -0.000124434 0.000767737 13 1 0.000071005 0.000042254 -0.000010378 14 1 0.000017630 0.000126096 -0.000012352 15 1 0.000017629 0.000126096 0.000012352 16 1 0.000071005 0.000042254 0.000010378 ------------------------------------------------------------------- Cartesian Forces: Max 0.005974904 RMS 0.001288115 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 = 0.000000345 at pt 69 Maximum DWI gradient std dev = 0.009148853 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 = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 6.38841 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197058 1.167098 1.609643 2 6 0 -0.433643 0.031315 1.406799 3 6 0 0.204644 -1.192902 0.794932 4 6 0 0.204644 -1.192902 -0.794932 5 6 0 -0.433643 0.031315 -1.406799 6 6 0 0.197058 1.167098 -1.609643 7 1 0 -0.302669 2.031612 2.003293 8 1 0 -1.483505 -0.038943 1.631142 9 1 0 -1.483505 -0.038943 -1.631142 10 1 0 1.239181 1.286629 -1.376735 11 1 0 -0.302669 2.031612 -2.003293 12 1 0 1.239181 1.286629 1.376735 13 1 0 -0.305322 -2.082454 1.143633 14 1 0 1.232630 -1.262462 1.129060 15 1 0 1.232630 -1.262462 -1.129060 16 1 0 -0.305322 -2.082454 -1.143633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314888 0.000000 3 C 2.496680 1.510133 0.000000 4 C 3.369219 2.598796 1.589864 0.000000 5 C 3.284312 2.813599 2.598796 1.510133 0.000000 6 C 3.219285 3.284312 3.369219 2.496680 1.314888 7 H 1.073346 2.091446 3.480661 4.299410 3.955638 8 H 2.068644 1.075861 2.209235 3.172901 3.215001 9 H 3.844673 3.215001 3.172901 2.209235 1.075861 10 H 3.165243 3.481698 3.454632 2.748971 2.091664 11 H 3.748388 3.955638 4.299410 3.480661 2.091446 12 H 1.074502 2.091664 2.748971 3.454632 3.481698 13 H 3.321015 2.133950 1.083033 2.193035 3.314995 14 H 2.684424 2.127784 1.083160 2.182507 3.298622 15 H 3.804690 3.298622 2.182507 1.083160 2.127784 16 H 4.288648 3.314995 2.193035 1.083033 2.133950 6 7 8 9 10 6 C 0.000000 7 H 3.748388 0.000000 8 H 3.844673 2.412482 0.000000 9 H 2.068644 4.346342 3.262283 0.000000 10 H 1.074502 3.789049 4.268195 3.038895 0.000000 11 H 1.073346 4.006586 4.346342 2.412482 1.823424 12 H 3.165243 1.823424 3.038895 4.268195 2.753471 13 H 4.288648 4.202923 2.408675 3.641899 4.482016 14 H 3.804690 3.737961 3.021006 4.061170 3.574482 15 H 2.684424 4.797885 4.061170 3.021006 2.561104 16 H 3.321015 5.179642 3.641899 2.408675 3.713563 11 12 13 14 15 11 H 0.000000 12 H 3.789049 0.000000 13 H 5.179642 3.713563 0.000000 14 H 4.797885 2.561104 1.742956 0.000000 15 H 3.737961 3.574482 2.864056 2.258120 0.000000 16 H 4.202923 4.482016 2.287266 2.864056 1.742956 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6839393 3.0677553 2.1251616 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0174754904 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= 0.000167 -0.000115 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000022 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.675914358 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699890. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-03 9.84D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-05 5.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.18D-08 4.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-10 3.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.40D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-15 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089452 -0.001137502 0.005294196 2 6 -0.000358685 0.000408939 0.000512260 3 6 0.000220124 0.000793776 -0.000078283 4 6 0.000220124 0.000793776 0.000078283 5 6 -0.000358686 0.000408939 -0.000512260 6 6 0.000089452 -0.001137502 -0.005294196 7 1 -0.000005377 -0.000148943 0.000534115 8 1 -0.000030254 0.000071244 -0.000215147 9 1 -0.000030254 0.000071244 0.000215147 10 1 -0.000001482 -0.000145737 -0.000731763 11 1 -0.000005377 -0.000148943 -0.000534115 12 1 -0.000001482 -0.000145737 0.000731763 13 1 0.000068118 0.000039380 -0.000006543 14 1 0.000018104 0.000118844 -0.000008221 15 1 0.000018104 0.000118844 0.000008221 16 1 0.000068118 0.000039380 0.000006543 ------------------------------------------------------------------- Cartesian Forces: Max 0.005294196 RMS 0.001145837 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 = 0.000000306 at pt 70 Maximum DWI gradient std dev = 0.012067621 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 6.67885 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197765 1.162212 1.635514 2 6 0 -0.435832 0.032518 1.408518 3 6 0 0.205805 -1.189017 0.794538 4 6 0 0.205805 -1.189017 -0.794538 5 6 0 -0.435832 0.032518 -1.408518 6 6 0 0.197765 1.162212 -1.635514 7 1 0 -0.303218 2.023961 2.033582 8 1 0 -1.489119 -0.035476 1.617298 9 1 0 -1.489119 -0.035476 -1.617298 10 1 0 1.243863 1.279157 -1.419084 11 1 0 -0.303218 2.023961 -2.033582 12 1 0 1.243863 1.279157 1.419084 13 1 0 -0.301360 -2.080238 1.143354 14 1 0 1.233968 -1.255432 1.128767 15 1 0 1.233968 -1.255432 -1.128767 16 1 0 -0.301360 -2.080238 -1.143354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314984 0.000000 3 C 2.497115 1.510237 0.000000 4 C 3.381346 2.599482 1.589077 0.000000 5 C 3.308140 2.817037 2.599482 1.510237 0.000000 6 C 3.271028 3.308140 3.381346 2.497115 1.314984 7 H 1.073337 2.091444 3.481029 4.310522 3.978881 8 H 2.068905 1.075930 2.209153 3.165498 3.204622 9 H 3.854974 3.204622 3.165498 2.209153 1.075930 10 H 3.230878 3.517218 3.474129 2.749456 2.091793 11 H 3.802087 3.978881 4.310522 3.481029 2.091444 12 H 1.074634 2.091793 2.749456 3.474129 3.517218 13 H 3.317354 2.133573 1.083127 2.192468 3.315701 14 H 2.678715 2.127277 1.083161 2.181888 3.299222 15 H 3.815753 3.299222 2.181888 1.083161 2.127277 16 H 4.299386 3.315701 2.192468 1.083127 2.133573 6 7 8 9 10 6 C 0.000000 7 H 3.802087 0.000000 8 H 3.854974 2.412661 0.000000 9 H 2.068905 4.356211 3.234596 0.000000 10 H 1.074634 3.856047 4.291512 3.039201 0.000000 11 H 1.073337 4.067165 4.356211 2.412661 1.823678 12 H 3.230878 1.823678 3.039201 4.291512 2.838169 13 H 4.299386 4.199639 2.411731 3.634972 4.498816 14 H 3.815753 3.733102 3.023600 4.055166 3.593854 15 H 2.678715 4.808099 4.055166 3.023600 2.551181 16 H 3.317354 5.190123 3.634972 2.411731 3.708003 11 12 13 14 15 11 H 0.000000 12 H 3.856047 0.000000 13 H 5.190123 3.708003 0.000000 14 H 4.808099 2.551181 1.742914 0.000000 15 H 3.733102 3.593854 2.863576 2.257534 0.000000 16 H 4.199639 4.498816 2.286707 2.863576 1.742914 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7068858 3.0195369 2.1086755 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6714366200 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= 0.000156 -0.000098 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000005 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723683. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676641105 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699852. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-02 4.11D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-03 9.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-05 5.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-08 4.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-10 3.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-12 2.42D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.91D-15 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057382 -0.001126990 0.004718789 2 6 -0.000330051 0.000459486 0.000284718 3 6 0.000238696 0.000716581 -0.000065675 4 6 0.000238696 0.000716581 0.000065675 5 6 -0.000330051 0.000459486 -0.000284718 6 6 0.000057382 -0.001126990 -0.004718789 7 1 -0.000013824 -0.000126619 0.000454865 8 1 -0.000001121 0.000093412 -0.000251049 9 1 -0.000001121 0.000093412 0.000251049 10 1 -0.000033190 -0.000163850 -0.000698538 11 1 -0.000013824 -0.000126619 -0.000454865 12 1 -0.000033190 -0.000163850 0.000698538 13 1 0.000064214 0.000036946 -0.000003561 14 1 0.000017895 0.000111035 -0.000004392 15 1 0.000017895 0.000111035 0.000004392 16 1 0.000064214 0.000036946 0.000003561 ------------------------------------------------------------------- Cartesian Forces: Max 0.004718789 RMS 0.001027643 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 = 0.000000271 at pt 71 Maximum DWI gradient std dev = 0.016223136 at pt 17 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 = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 6.96929 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198318 1.156998 1.661035 2 6 0 -0.438034 0.034037 1.409215 3 6 0 0.207166 -1.185150 0.794165 4 6 0 0.207166 -1.185150 -0.794165 5 6 0 -0.438034 0.034037 -1.409215 6 6 0 0.198318 1.156998 -1.661035 7 1 0 -0.304228 2.016503 2.061959 8 1 0 -1.494972 -0.030660 1.600199 9 1 0 -1.494972 -0.030660 -1.600199 10 1 0 1.248634 1.270256 -1.463335 11 1 0 -0.304228 2.016503 -2.061959 12 1 0 1.248634 1.270256 1.463335 13 1 0 -0.297310 -2.077914 1.143233 14 1 0 1.235446 -1.248258 1.128667 15 1 0 1.235446 -1.248258 -1.128667 16 1 0 -0.297310 -2.077914 -1.143233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315066 0.000000 3 C 2.497439 1.510294 0.000000 4 C 3.393191 2.599535 1.588330 0.000000 5 C 3.330528 2.818429 2.599535 1.510294 0.000000 6 C 3.322069 3.330528 3.393191 2.497439 1.315066 7 H 1.073332 2.091447 3.481294 4.320828 3.999641 8 H 2.069170 1.076001 2.209030 3.156438 3.190278 9 H 3.861788 3.190278 3.156438 2.209030 1.076001 10 H 3.298132 3.553115 3.494278 2.749811 2.091893 11 H 3.853827 3.999641 4.320828 3.481294 2.091447 12 H 1.074746 2.091893 2.749811 3.494278 3.553115 13 H 3.313370 2.133281 1.083223 2.192039 3.315890 14 H 2.672884 2.126857 1.083159 2.181427 3.299342 15 H 3.826660 3.299342 2.181427 1.083159 2.126857 16 H 4.309782 3.315890 2.192039 1.083223 2.133281 6 7 8 9 10 6 C 0.000000 7 H 3.853827 0.000000 8 H 3.861788 2.412876 0.000000 9 H 2.069170 4.361210 3.200399 0.000000 10 H 1.074746 3.923769 4.313351 3.039488 0.000000 11 H 1.073332 4.123919 4.361210 2.412876 1.823902 12 H 3.298132 1.823902 3.039488 4.313351 2.926669 13 H 4.309782 4.196231 2.415463 3.626577 4.516013 14 H 3.826660 3.728310 3.026560 4.047770 3.614078 15 H 2.672884 4.817609 4.047770 3.026560 2.540686 16 H 3.313370 5.199765 3.626577 2.415463 3.701709 11 12 13 14 15 11 H 0.000000 12 H 3.923769 0.000000 13 H 5.199765 3.701709 0.000000 14 H 4.817609 2.540686 1.742952 0.000000 15 H 3.728310 3.614078 2.863425 2.257335 0.000000 16 H 4.196231 4.516013 2.286466 2.863425 1.742952 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7308166 2.9740810 2.0932896 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3575260194 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= 0.000140 -0.000083 0.000000 Rot= 1.000000 0.000000 0.000000 0.000013 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723623. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.677302228 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699768. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-02 4.06D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-03 9.89D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-05 5.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-08 4.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-10 3.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-12 2.45D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-15 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026417 -0.001114099 0.004234660 2 6 -0.000297545 0.000503723 0.000104614 3 6 0.000249719 0.000647863 -0.000058212 4 6 0.000249719 0.000647863 0.000058212 5 6 -0.000297545 0.000503723 -0.000104614 6 6 0.000026417 -0.001114099 -0.004234660 7 1 -0.000018983 -0.000108875 0.000391293 8 1 0.000032966 0.000111963 -0.000275864 9 1 0.000032966 0.000111963 0.000275864 10 1 -0.000069188 -0.000178352 -0.000666087 11 1 -0.000018983 -0.000108875 -0.000391293 12 1 -0.000069188 -0.000178352 0.000666087 13 1 0.000059464 0.000034936 -0.000001412 14 1 0.000017151 0.000102841 -0.000001038 15 1 0.000017151 0.000102841 0.000001038 16 1 0.000059464 0.000034936 0.000001412 ------------------------------------------------------------------- Cartesian Forces: Max 0.004234660 RMS 0.000930141 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 = 0.000000243 at pt 72 Maximum DWI gradient std dev = 0.021313932 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 7.25974 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198679 1.151485 1.686178 2 6 0 -0.440177 0.035871 1.408970 3 6 0 0.208697 -1.181323 0.793797 4 6 0 0.208697 -1.181323 -0.793797 5 6 0 -0.440177 0.035871 -1.408970 6 6 0 0.198679 1.151485 -1.686178 7 1 0 -0.305648 2.009222 2.088640 8 1 0 -1.500802 -0.024554 1.580286 9 1 0 -1.500802 -0.024554 -1.580286 10 1 0 1.253258 1.260029 -1.509117 11 1 0 -0.305648 2.009222 -2.088640 12 1 0 1.253258 1.260029 1.509117 13 1 0 -0.293277 -2.075466 1.143246 14 1 0 1.237023 -1.241068 1.128760 15 1 0 1.237023 -1.241068 -1.128760 16 1 0 -0.293277 -2.075466 -1.143246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315133 0.000000 3 C 2.497687 1.510311 0.000000 4 C 3.404758 2.598997 1.587595 0.000000 5 C 3.351518 2.817940 2.598997 1.510311 0.000000 6 C 3.372357 3.351518 3.404758 2.497687 1.315133 7 H 1.073329 2.091450 3.481487 4.330425 4.018145 8 H 2.069425 1.076070 2.208861 3.145914 3.172417 9 H 3.865372 3.172417 3.145914 2.208861 1.076070 10 H 3.366575 3.589083 3.514928 2.750089 2.091964 11 H 3.903757 4.018145 4.330425 3.481487 2.091450 12 H 1.074834 2.091964 2.750089 3.514928 3.589083 13 H 3.309080 2.133057 1.083320 2.191713 3.315589 14 H 2.667055 2.126521 1.083154 2.181112 3.299037 15 H 3.837492 3.299037 2.181112 1.083154 2.126521 16 H 4.319823 3.315589 2.191713 1.083320 2.133057 6 7 8 9 10 6 C 0.000000 7 H 3.903757 0.000000 8 H 3.865372 2.413102 0.000000 9 H 2.069425 4.361842 3.160573 0.000000 10 H 1.074834 3.991909 4.333522 3.039748 0.000000 11 H 1.073329 4.177281 4.361842 2.413102 1.824096 12 H 3.366575 1.824096 3.039748 4.333522 3.018233 13 H 4.319823 4.192684 2.419785 3.616902 4.533467 14 H 3.837492 3.723653 3.029763 4.039124 3.635126 15 H 2.667055 4.826581 4.039124 3.029763 2.529905 16 H 3.309080 5.208639 3.616902 2.419785 3.694747 11 12 13 14 15 11 H 0.000000 12 H 3.991909 0.000000 13 H 5.208639 3.694747 0.000000 14 H 4.826581 2.529905 1.743057 0.000000 15 H 3.723653 3.635126 2.863573 2.257519 0.000000 16 H 4.192684 4.533467 2.286491 2.863573 1.743057 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7557915 2.9312128 2.0788819 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0740340591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= 0.000122 -0.000071 0.000000 Rot= 1.000000 0.000000 0.000000 0.000031 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723539. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.677908851 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699662. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-02 4.02D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 9.89D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-05 4.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-08 4.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-10 3.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.52D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.97D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003648 -0.001097827 0.003826953 2 6 -0.000260501 0.000539707 -0.000026216 3 6 0.000253064 0.000588187 -0.000053730 4 6 0.000253065 0.000588187 0.000053730 5 6 -0.000260501 0.000539707 0.000026216 6 6 -0.000003648 -0.001097827 -0.003826953 7 1 -0.000021514 -0.000095262 0.000340953 8 1 0.000068467 0.000126284 -0.000288793 9 1 0.000068467 0.000126284 0.000288793 10 1 -0.000105945 -0.000188793 -0.000632610 11 1 -0.000021514 -0.000095262 -0.000340953 12 1 -0.000105945 -0.000188793 0.000632610 13 1 0.000054045 0.000033319 -0.000000027 14 1 0.000016032 0.000094384 0.000001720 15 1 0.000016032 0.000094384 -0.000001720 16 1 0.000054045 0.000033319 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.003826953 RMS 0.000849353 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 = 0.000000223 at pt 72 Maximum DWI gradient std dev = 0.027059796 at pt 72 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 = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 7.55020 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198823 1.145703 1.710965 2 6 0 -0.442190 0.038005 1.407942 3 6 0 0.210358 -1.177541 0.793428 4 6 0 0.210358 -1.177541 -0.793428 5 6 0 -0.442190 0.038005 -1.407942 6 6 0 0.198823 1.145703 -1.710965 7 1 0 -0.307414 2.002073 2.113938 8 1 0 -1.506350 -0.017275 1.558160 9 1 0 -1.506350 -0.017275 -1.558160 10 1 0 1.257507 1.248625 -1.556031 11 1 0 -0.307414 2.002073 -2.113938 12 1 0 1.257507 1.248625 1.556031 13 1 0 -0.289363 -2.072877 1.143357 14 1 0 1.238655 -1.233978 1.129027 15 1 0 1.238655 -1.233978 -1.129027 16 1 0 -0.289363 -2.072877 -1.143357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315186 0.000000 3 C 2.497892 1.510298 0.000000 4 C 3.416077 2.597962 1.586857 0.000000 5 C 3.371272 2.815884 2.597962 1.510298 0.000000 6 C 3.421930 3.371272 3.416077 2.497892 1.315186 7 H 1.073328 2.091448 3.481634 4.339448 4.034770 8 H 2.069658 1.076131 2.208647 3.134210 3.151707 9 H 3.866175 3.151707 3.134210 2.208647 1.076131 10 H 3.435792 3.624873 3.535924 2.750339 2.092009 11 H 3.952155 4.034770 4.339448 3.481634 2.091448 12 H 1.074899 2.092009 2.750339 3.535924 3.624873 13 H 3.304506 2.132882 1.083420 2.191457 3.314861 14 H 2.661350 2.126259 1.083147 2.180921 3.298394 15 H 3.848336 3.298394 2.180921 1.083147 2.126259 16 H 4.329519 3.314861 2.191457 1.083420 2.132882 6 7 8 9 10 6 C 0.000000 7 H 3.952155 0.000000 8 H 3.866175 2.413318 0.000000 9 H 2.069658 4.358843 3.116320 0.000000 10 H 1.074899 4.060213 4.351964 3.039969 0.000000 11 H 1.073328 4.227876 4.358843 2.413318 1.824259 12 H 3.435792 1.824259 3.039969 4.351964 3.112062 13 H 4.329519 4.188982 2.424587 3.606210 4.551030 14 H 3.848336 3.719194 3.033081 4.029442 3.656940 15 H 2.661350 4.835202 4.029442 3.033081 2.519128 16 H 3.304506 5.216849 3.606210 2.424587 3.687205 11 12 13 14 15 11 H 0.000000 12 H 4.060213 0.000000 13 H 5.216849 3.687205 0.000000 14 H 4.835202 2.519128 1.743215 0.000000 15 H 3.719194 3.656940 2.863969 2.258055 0.000000 16 H 4.188982 4.551030 2.286713 2.863969 1.743215 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7819217 2.8906026 2.0652588 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8173273204 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= 0.000101 -0.000064 0.000000 Rot= 1.000000 0.000000 0.000000 0.000049 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723539. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678469078 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699662. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-02 3.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-03 9.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 5.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-08 4.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-10 3.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.59D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.04D-15 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032776 -0.001077545 0.003480690 2 6 -0.000218916 0.000566395 -0.000109968 3 6 0.000249321 0.000537243 -0.000050696 4 6 0.000249321 0.000537243 0.000050696 5 6 -0.000218916 0.000566395 0.000109968 6 6 -0.000032776 -0.001077545 -0.003480690 7 1 -0.000022279 -0.000085081 0.000301515 8 1 0.000101832 0.000136103 -0.000289995 9 1 0.000101832 0.000136103 0.000289995 10 1 -0.000140053 -0.000194949 -0.000596812 11 1 -0.000022279 -0.000085081 -0.000301515 12 1 -0.000140053 -0.000194949 0.000596812 13 1 0.000048180 0.000032039 0.000000700 14 1 0.000014692 0.000085795 0.000003813 15 1 0.000014692 0.000085795 -0.000003813 16 1 0.000048180 0.000032039 -0.000000700 ------------------------------------------------------------------- Cartesian Forces: Max 0.003480690 RMS 0.000781237 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 = 0.000000211 at pt 73 Maximum DWI gradient std dev = 0.032937002 at pt 72 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 7.84068 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198732 1.139677 1.735454 2 6 0 -0.444013 0.040413 1.406335 3 6 0 0.212106 -1.173792 0.793054 4 6 0 0.212106 -1.173792 -0.793054 5 6 0 -0.444013 0.040413 -1.406335 6 6 0 0.198732 1.139677 -1.735454 7 1 0 -0.309456 1.994988 2.138222 8 1 0 -1.511393 -0.008975 1.534498 9 1 0 -1.511393 -0.008975 -1.534498 10 1 0 1.261192 1.236208 -1.603691 11 1 0 -0.309456 1.994988 -2.138222 12 1 0 1.261192 1.236208 1.603691 13 1 0 -0.285648 -2.070132 1.143527 14 1 0 1.240305 -1.227081 1.129443 15 1 0 1.240305 -1.227081 -1.129443 16 1 0 -0.285648 -2.070132 -1.143527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315226 0.000000 3 C 2.498086 1.510265 0.000000 4 C 3.427196 2.596556 1.586109 0.000000 5 C 3.390035 2.812670 2.596556 1.510265 0.000000 6 C 3.470908 3.390035 3.427196 2.498086 1.315226 7 H 1.073329 2.091441 3.481762 4.348054 4.049981 8 H 2.069858 1.076181 2.208390 3.121658 3.128936 9 H 3.864779 3.128936 3.121658 2.208390 1.076181 10 H 3.505428 3.660315 3.557115 2.750602 2.092032 11 H 3.999397 4.049981 4.348054 3.481762 2.091441 12 H 1.074942 2.092032 2.750602 3.557115 3.660315 13 H 3.299678 2.132733 1.083520 2.191240 3.313801 14 H 2.655874 2.126061 1.083139 2.180832 3.297520 15 H 3.859281 3.297520 2.180832 1.083139 2.126061 16 H 4.338897 3.313801 2.191240 1.083520 2.132733 6 7 8 9 10 6 C 0.000000 7 H 3.999397 0.000000 8 H 3.864779 2.413504 0.000000 9 H 2.069858 4.353090 3.068996 0.000000 10 H 1.074942 4.128510 4.368746 3.040148 0.000000 11 H 1.073329 4.276444 4.353090 2.413504 1.824392 12 H 3.505428 1.824392 3.040148 4.368746 3.207381 13 H 4.338897 4.185115 2.429748 3.594807 4.568567 14 H 3.859281 3.714986 3.036395 4.018981 3.679436 15 H 2.655874 4.843668 4.018981 3.036395 2.508614 16 H 3.299678 5.224523 3.594807 2.429748 3.679178 11 12 13 14 15 11 H 0.000000 12 H 4.128510 0.000000 13 H 5.224523 3.679178 0.000000 14 H 4.843668 2.508614 1.743406 0.000000 15 H 3.714986 3.679436 2.864552 2.258886 0.000000 16 H 4.185115 4.568567 2.287053 2.864552 1.743406 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8093575 2.8518229 2.0521854 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5824608714 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= 0.000080 -0.000062 0.000000 Rot= 1.000000 0.000000 0.000000 0.000065 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678988371 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-02 3.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-03 9.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-05 5.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-08 4.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-10 3.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-12 2.64D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.12D-15 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060578 -0.001053008 0.003181749 2 6 -0.000173688 0.000583500 -0.000151544 3 6 0.000239572 0.000494204 -0.000048083 4 6 0.000239572 0.000494204 0.000048083 5 6 -0.000173688 0.000583500 0.000151544 6 6 -0.000060578 -0.001053008 -0.003181749 7 1 -0.000022084 -0.000077553 0.000270778 8 1 0.000130287 0.000141505 -0.000280533 9 1 0.000130287 0.000141505 0.000280533 10 1 -0.000168905 -0.000196905 -0.000558044 11 1 -0.000022084 -0.000077553 -0.000270778 12 1 -0.000168905 -0.000196905 0.000558044 13 1 0.000042134 0.000031019 0.000000897 14 1 0.000013262 0.000077238 0.000005224 15 1 0.000013262 0.000077238 -0.000005224 16 1 0.000042134 0.000031019 -0.000000897 ------------------------------------------------------------------- Cartesian Forces: Max 0.003181749 RMS 0.000722170 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 = 0.000000204 at pt 74 Maximum DWI gradient std dev = 0.038529430 at pt 72 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 8.13117 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198400 1.133427 1.759727 2 6 0 -0.445597 0.043064 1.404374 3 6 0 0.213901 -1.170054 0.792676 4 6 0 0.213901 -1.170054 -0.792676 5 6 0 -0.445597 0.043064 -1.404374 6 6 0 0.198400 1.133427 -1.759727 7 1 0 -0.311711 1.987885 2.161879 8 1 0 -1.515762 0.000176 1.509987 9 1 0 -1.515762 0.000176 -1.509987 10 1 0 1.264175 1.222945 -1.651743 11 1 0 -0.311711 1.987885 -2.161879 12 1 0 1.264175 1.222945 1.651743 13 1 0 -0.282191 -2.067217 1.143717 14 1 0 1.241939 -1.220437 1.129972 15 1 0 1.241939 -1.220437 -1.129972 16 1 0 -0.282191 -2.067217 -1.143717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315257 0.000000 3 C 2.498291 1.510221 0.000000 4 C 3.438173 2.594922 1.585352 0.000000 5 C 3.408102 2.808748 2.594922 1.510221 0.000000 6 C 3.519455 3.408102 3.438173 2.498291 1.315257 7 H 1.073330 2.091427 3.481891 4.356402 4.064285 8 H 2.070019 1.076218 2.208100 3.108605 3.104930 9 H 3.861818 3.104930 3.108605 2.208100 1.076218 10 H 3.575195 3.695307 3.578367 2.750912 2.092040 11 H 4.045900 4.064285 4.356402 3.481891 2.091427 12 H 1.074965 2.092040 2.750912 3.578367 3.695307 13 H 3.294626 2.132587 1.083622 2.191033 3.312515 14 H 2.650706 2.125914 1.083129 2.180820 3.296532 15 H 3.870402 3.296532 2.180820 1.083129 2.125914 16 H 4.347997 3.312515 2.191033 1.083622 2.132587 6 7 8 9 10 6 C 0.000000 7 H 4.045900 0.000000 8 H 3.861818 2.413646 0.000000 9 H 2.070019 4.345494 3.019973 0.000000 10 H 1.074965 4.196697 4.384033 3.040281 0.000000 11 H 1.073330 4.323758 4.345494 2.413646 1.824496 12 H 3.575195 1.824496 3.040281 4.384033 3.303487 13 H 4.347997 4.181073 2.435152 3.583009 4.585958 14 H 3.870402 3.711063 3.039609 4.008016 3.702506 15 H 2.650706 4.852158 4.008016 3.039609 2.498571 16 H 3.294626 5.231796 3.583009 2.435152 3.670763 11 12 13 14 15 11 H 0.000000 12 H 4.196697 0.000000 13 H 5.231796 3.670763 0.000000 14 H 4.852158 2.498571 1.743616 0.000000 15 H 3.711063 3.702506 2.865252 2.259944 0.000000 16 H 4.181073 4.585958 2.287435 2.865252 1.743616 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8382728 2.8144110 2.0394177 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3638801926 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= 0.000060 -0.000065 0.000000 Rot= 1.000000 0.000000 0.000000 0.000079 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723479. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.679470151 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699578. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-02 3.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-03 9.81D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-05 5.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-08 4.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-10 3.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.69D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086371 -0.001024179 0.002917674 2 6 -0.000126496 0.000591231 -0.000157501 3 6 0.000225156 0.000457983 -0.000045280 4 6 0.000225156 0.000457983 0.000045280 5 6 -0.000126496 0.000591231 0.000157501 6 6 -0.000086370 -0.001024179 -0.002917674 7 1 -0.000021526 -0.000071962 0.000246699 8 1 0.000152125 0.000142859 -0.000262164 9 1 0.000152125 0.000142859 0.000262164 10 1 -0.000190902 -0.000195003 -0.000516290 11 1 -0.000021526 -0.000071962 -0.000246699 12 1 -0.000190902 -0.000195003 0.000516290 13 1 0.000036178 0.000030166 0.000000696 14 1 0.000011836 0.000068906 0.000005979 15 1 0.000011836 0.000068906 -0.000005979 16 1 0.000036178 0.000030166 -0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.002917674 RMS 0.000669235 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 = 0.000000198 at pt 74 Maximum DWI gradient std dev = 0.043572943 at pt 71 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 8.42167 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197831 1.126967 1.783877 2 6 0 -0.446913 0.045924 1.402283 3 6 0 0.215705 -1.166297 0.792296 4 6 0 0.215705 -1.166297 -0.792296 5 6 0 -0.446913 0.045924 -1.402283 6 6 0 0.197831 1.126967 -1.783877 7 1 0 -0.314122 1.980677 2.185278 8 1 0 -1.519349 0.010010 1.485272 9 1 0 -1.519349 0.010010 -1.485272 10 1 0 1.266371 1.208990 -1.699874 11 1 0 -0.314122 1.980677 -2.185278 12 1 0 1.266371 1.208990 1.699874 13 1 0 -0.279022 -2.064119 1.143893 14 1 0 1.243535 -1.214076 1.130577 15 1 0 1.243535 -1.214076 -1.130577 16 1 0 -0.279022 -2.064119 -1.143893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315281 0.000000 3 C 2.498522 1.510174 0.000000 4 C 3.449065 2.593206 1.584592 0.000000 5 C 3.425779 2.804565 2.593206 1.510174 0.000000 6 C 3.567755 3.425779 3.449065 2.498522 1.315281 7 H 1.073331 2.091407 3.482034 4.364643 4.078173 8 H 2.070136 1.076241 2.207787 3.095388 3.080484 9 H 3.857932 3.080484 3.095388 2.207787 1.076241 10 H 3.644863 3.729804 3.599555 2.751287 2.092038 11 H 4.092079 4.078173 4.364643 3.482034 2.091407 12 H 1.074970 2.092038 2.751287 3.599555 3.729804 13 H 3.289377 2.132424 1.083725 2.190815 3.311115 14 H 2.645899 2.125803 1.083120 2.180862 3.295541 15 H 3.881755 3.295541 2.180862 1.083120 2.125803 16 H 4.356864 3.311115 2.190815 1.083725 2.132424 6 7 8 9 10 6 C 0.000000 7 H 4.092079 0.000000 8 H 3.857932 2.413733 0.000000 9 H 2.070136 4.336939 2.970545 0.000000 10 H 1.074970 4.264724 4.398061 3.040368 0.000000 11 H 1.073331 4.370557 4.336939 2.413733 1.824576 12 H 3.644863 1.824576 3.040368 4.398061 3.399748 13 H 4.356864 4.176852 2.440688 3.571124 4.603096 14 H 3.881755 3.707443 3.042650 3.996821 3.726020 15 H 2.645899 4.860827 3.996821 3.042650 2.489150 16 H 3.289377 5.238797 3.571124 2.440688 3.662048 11 12 13 14 15 11 H 0.000000 12 H 4.264724 0.000000 13 H 5.238797 3.662048 0.000000 14 H 4.860827 2.489150 1.743826 0.000000 15 H 3.707443 3.726020 2.866002 2.261154 0.000000 16 H 4.176852 4.603096 2.287787 2.866002 1.743826 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8688475 2.7779221 2.0267279 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1560240625 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= 0.000040 -0.000073 0.000000 Rot= 1.000000 0.000000 0.000000 0.000092 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723311. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.679916436 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699366. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-02 3.85D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.76D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 5.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-08 4.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-10 3.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-12 2.73D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.30D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109357 -0.000991091 0.002678158 2 6 -0.000079479 0.000590123 -0.000135333 3 6 0.000207487 0.000427376 -0.000041975 4 6 0.000207487 0.000427376 0.000041975 5 6 -0.000079479 0.000590123 0.000135333 6 6 -0.000109357 -0.000991091 -0.002678158 7 1 -0.000020960 -0.000067731 0.000227422 8 1 0.000166634 0.000140711 -0.000237078 9 1 0.000166634 0.000140711 0.000237078 10 1 -0.000205356 -0.000189757 -0.000472057 11 1 -0.000020960 -0.000067731 -0.000227422 12 1 -0.000205356 -0.000189757 0.000472057 13 1 0.000030555 0.000029383 0.000000225 14 1 0.000010476 0.000060985 0.000006149 15 1 0.000010476 0.000060985 -0.000006149 16 1 0.000030555 0.000029383 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.002678158 RMS 0.000620292 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 = 0.000000192 at pt 37 Maximum DWI gradient std dev = 0.047903303 at pt 48 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 8.71218 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197037 1.120304 1.807988 2 6 0 -0.447947 0.048959 1.400271 3 6 0 0.217490 -1.162484 0.791919 4 6 0 0.217490 -1.162484 -0.791919 5 6 0 -0.447947 0.048959 -1.400271 6 6 0 0.197037 1.120304 -1.807988 7 1 0 -0.316643 1.973281 2.208745 8 1 0 -1.522105 0.020363 1.460933 9 1 0 -1.522105 0.020363 -1.460933 10 1 0 1.267746 1.194480 -1.747804 11 1 0 -0.316643 1.973281 -2.208745 12 1 0 1.267746 1.194480 1.747804 13 1 0 -0.276151 -2.060831 1.144024 14 1 0 1.245077 -1.207999 1.131220 15 1 0 1.245077 -1.207999 -1.131220 16 1 0 -0.276151 -2.060831 -1.144024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315301 0.000000 3 C 2.498787 1.510130 0.000000 4 C 3.459922 2.591543 1.583838 0.000000 5 C 3.443357 2.800541 2.591543 1.510130 0.000000 6 C 3.615976 3.443357 3.459922 2.498787 1.315301 7 H 1.073332 2.091384 3.482200 4.372906 4.092096 8 H 2.070209 1.076250 2.207465 3.082315 3.056325 9 H 3.853721 3.056325 3.082315 2.207465 1.076250 10 H 3.714240 3.763800 3.620567 2.751733 2.092032 11 H 4.138306 4.092096 4.372906 3.482200 2.091384 12 H 1.074962 2.092032 2.751733 3.620567 3.763800 13 H 3.283957 2.132227 1.083829 2.190567 3.309707 14 H 2.641477 2.125714 1.083112 2.180933 3.294650 15 H 3.893370 3.294650 2.180933 1.083112 2.125714 16 H 4.365536 3.309707 2.190567 1.083829 2.132227 6 7 8 9 10 6 C 0.000000 7 H 4.138306 0.000000 8 H 3.853721 2.413762 0.000000 9 H 2.070209 4.328229 2.921867 0.000000 10 H 1.074962 4.332562 4.411101 3.040413 0.000000 11 H 1.073332 4.417490 4.328229 2.413762 1.824633 12 H 3.714240 1.824633 3.040413 4.411101 3.495608 13 H 4.365536 4.172449 2.446263 3.559435 4.619885 14 H 3.893370 3.704129 3.045469 3.985653 3.749826 15 H 2.641477 4.869792 3.985653 3.045469 2.480442 16 H 3.283957 5.245642 3.559435 2.446263 3.653111 11 12 13 14 15 11 H 0.000000 12 H 4.332562 0.000000 13 H 5.245642 3.653111 0.000000 14 H 4.869792 2.480442 1.744024 0.000000 15 H 3.704129 3.749826 2.866739 2.262440 0.000000 16 H 4.172449 4.619885 2.288047 2.866739 1.744024 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9012529 2.7419674 2.0139222 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9537692244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= 0.000022 -0.000086 0.000000 Rot= 1.000000 0.000000 0.000000 0.000102 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723311. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680328414 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699366. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-02 3.82D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-05 5.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-08 4.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-10 3.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-12 2.75D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-15 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128820 -0.000953816 0.002455210 2 6 -0.000034855 0.000580966 -0.000093033 3 6 0.000187935 0.000401117 -0.000038087 4 6 0.000187935 0.000401117 0.000038087 5 6 -0.000034855 0.000580966 0.000093033 6 6 -0.000128820 -0.000953816 -0.002455210 7 1 -0.000020532 -0.000064424 0.000211313 8 1 0.000173914 0.000135713 -0.000207666 9 1 0.000173914 0.000135713 0.000207666 10 1 -0.000212314 -0.000181771 -0.000426238 11 1 -0.000020532 -0.000064424 -0.000211313 12 1 -0.000212314 -0.000181771 0.000426238 13 1 0.000025450 0.000028581 -0.000000400 14 1 0.000009221 0.000053634 0.000005833 15 1 0.000009221 0.000053634 -0.000005833 16 1 0.000025450 0.000028581 0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.002455210 RMS 0.000573903 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 = 0.000000186 at pt 37 Maximum DWI gradient std dev = 0.051537746 at pt 36 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 9.00268 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196037 1.113441 1.832127 2 6 0 -0.448699 0.052136 1.398520 3 6 0 0.219232 -1.158581 0.791550 4 6 0 0.219232 -1.158581 -0.791550 5 6 0 -0.448699 0.052136 -1.398520 6 6 0 0.196037 1.113441 -1.832127 7 1 0 -0.319233 1.965621 2.232541 8 1 0 -1.524033 0.031091 1.437459 9 1 0 -1.524033 0.031091 -1.437459 10 1 0 1.268313 1.179532 -1.795287 11 1 0 -0.319233 1.965621 -2.232541 12 1 0 1.268313 1.179532 1.795287 13 1 0 -0.273564 -2.057350 1.144084 14 1 0 1.246559 -1.202186 1.131865 15 1 0 1.246559 -1.202186 -1.131865 16 1 0 -0.273564 -2.057350 -1.144084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315320 0.000000 3 C 2.499085 1.510093 0.000000 4 C 3.470778 2.590053 1.583099 0.000000 5 C 3.461089 2.797041 2.590053 1.510093 0.000000 6 C 3.664254 3.461089 3.470778 2.499085 1.315320 7 H 1.073334 2.091358 3.482391 4.381291 4.106434 8 H 2.070238 1.076245 2.207146 3.069654 3.033079 9 H 3.849716 3.033079 3.069654 2.207146 1.076245 10 H 3.783157 3.797309 3.641300 2.752241 2.092027 11 H 4.184883 4.106434 4.381291 3.482391 2.091358 12 H 1.074943 2.092027 2.752241 3.641300 3.797309 13 H 3.278390 2.131980 1.083934 2.190276 3.308389 14 H 2.637441 2.125635 1.083105 2.181014 3.293945 15 H 3.905250 3.293945 2.181014 1.083105 2.125635 16 H 4.374045 3.308389 2.190276 1.083934 2.131980 6 7 8 9 10 6 C 0.000000 7 H 4.184883 0.000000 8 H 3.849716 2.413733 0.000000 9 H 2.070238 4.320052 2.874918 0.000000 10 H 1.074943 4.400187 4.423433 3.040420 0.000000 11 H 1.073334 4.465083 4.320052 2.413733 1.824673 12 H 3.783157 1.824673 3.040420 4.423433 3.590574 13 H 4.374045 4.167868 2.451801 3.548186 4.636236 14 H 3.905250 3.701107 3.048039 3.974743 3.773761 15 H 2.637441 4.879133 3.974743 3.048039 2.472485 16 H 3.278390 5.252426 3.548186 2.451801 3.644016 11 12 13 14 15 11 H 0.000000 12 H 4.400187 0.000000 13 H 5.252426 3.644016 0.000000 14 H 4.879133 2.472485 1.744198 0.000000 15 H 3.701107 3.773761 2.867407 2.263730 0.000000 16 H 4.167868 4.636236 2.288168 2.867407 1.744198 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9356379 2.7062394 2.0008520 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7527451112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= 0.000005 -0.000102 0.000000 Rot= 1.000000 0.000000 0.000000 0.000110 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680706887 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-02 3.78D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.65D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-05 5.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-08 3.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-10 3.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-12 2.75D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.46D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144261 -0.000912508 0.002243084 2 6 0.000005416 0.000564802 -0.000038702 3 6 0.000167742 0.000377918 -0.000033690 4 6 0.000167742 0.000377918 0.000033690 5 6 0.000005415 0.000564802 0.000038702 6 6 -0.000144261 -0.000912508 -0.002243084 7 1 -0.000020242 -0.000061722 0.000196988 8 1 0.000174698 0.000128565 -0.000176309 9 1 0.000174698 0.000128565 0.000176309 10 1 -0.000212425 -0.000171700 -0.000379971 11 1 -0.000020242 -0.000061722 -0.000196988 12 1 -0.000212425 -0.000171700 0.000379971 13 1 0.000020979 0.000027685 -0.000001077 14 1 0.000008094 0.000046960 0.000005158 15 1 0.000008094 0.000046960 -0.000005158 16 1 0.000020979 0.000027685 0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.002243084 RMS 0.000529196 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 = 0.000000178 at pt 74 Maximum DWI gradient std dev = 0.054574627 at pt 71 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 9.29319 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194855 1.106381 1.856338 2 6 0 -0.449182 0.055424 1.397178 3 6 0 0.220916 -1.154555 0.791193 4 6 0 0.220916 -1.154555 -0.791193 5 6 0 -0.449182 0.055424 -1.397178 6 6 0 0.194855 1.106381 -1.856338 7 1 0 -0.321862 1.957637 2.256858 8 1 0 -1.525177 0.042068 1.415230 9 1 0 -1.525177 0.042068 -1.415230 10 1 0 1.268118 1.164242 -1.842115 11 1 0 -0.321862 1.957637 -2.256858 12 1 0 1.268118 1.164242 1.842115 13 1 0 -0.271234 -2.053675 1.144056 14 1 0 1.247978 -1.196600 1.132481 15 1 0 1.247978 -1.196600 -1.132481 16 1 0 -0.271234 -2.053675 -1.144056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315341 0.000000 3 C 2.499409 1.510066 0.000000 4 C 3.481656 2.588831 1.582385 0.000000 5 C 3.479175 2.794356 2.588831 1.510066 0.000000 6 C 3.712675 3.479175 3.481656 2.499409 1.315341 7 H 1.073336 2.091333 3.482603 4.389870 4.121480 8 H 2.070228 1.076229 2.206846 3.057621 3.011242 9 H 3.846352 3.011242 3.057621 2.206846 1.076229 10 H 3.851466 3.830354 3.661661 2.752796 2.092025 11 H 4.232022 4.121480 4.389870 3.482603 2.091333 12 H 1.074916 2.092025 2.752796 3.661661 3.830354 13 H 3.272696 2.131675 1.084040 2.189935 3.307240 14 H 2.633773 2.125554 1.083099 2.181088 3.293492 15 H 3.917375 3.293492 2.181088 1.083099 2.125554 16 H 4.382415 3.307240 2.189935 1.084040 2.131675 6 7 8 9 10 6 C 0.000000 7 H 4.232022 0.000000 8 H 3.846352 2.413650 0.000000 9 H 2.070228 4.312957 2.830460 0.000000 10 H 1.074916 4.467559 4.435320 3.040395 0.000000 11 H 1.073336 4.513715 4.312957 2.413650 1.824699 12 H 3.851466 1.824699 3.040395 4.435320 3.684229 13 H 4.382415 4.163115 2.457244 3.537578 4.652076 14 H 3.917375 3.698356 3.050350 3.964280 3.797657 15 H 2.633773 4.888888 3.964280 3.050350 2.465271 16 H 3.272696 5.259221 3.537578 2.457244 3.634816 11 12 13 14 15 11 H 0.000000 12 H 4.467559 0.000000 13 H 5.259221 3.634816 0.000000 14 H 4.888888 2.465271 1.744339 0.000000 15 H 3.698356 3.797657 2.867961 2.264961 0.000000 16 H 4.163115 4.652076 2.288111 2.867961 1.744339 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9721184 2.6705268 1.9874203 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5495574632 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= -0.000008 -0.000120 0.000000 Rot= 1.000000 0.000000 0.000000 0.000115 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681052574 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-02 3.78D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-03 9.60D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-05 4.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-08 3.87D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-10 3.96D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.71D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.51D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155490 -0.000867484 0.002038061 2 6 0.000039891 0.000542941 0.000019960 3 6 0.000147956 0.000356504 -0.000028961 4 6 0.000147956 0.000356504 0.000028961 5 6 0.000039891 0.000542941 -0.000019960 6 6 -0.000155490 -0.000867484 -0.002038061 7 1 -0.000020002 -0.000059378 0.000183351 8 1 0.000170212 0.000119975 -0.000145169 9 1 0.000170212 0.000119975 0.000145169 10 1 -0.000206847 -0.000160209 -0.000334468 11 1 -0.000020002 -0.000059378 -0.000183351 12 1 -0.000206847 -0.000160209 0.000334468 13 1 0.000017183 0.000026646 -0.000001721 14 1 0.000007098 0.000041007 0.000004263 15 1 0.000007098 0.000041007 -0.000004263 16 1 0.000017183 0.000026646 0.000001721 ------------------------------------------------------------------- Cartesian Forces: Max 0.002038061 RMS 0.000485715 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 = 0.000000174 at pt 37 Maximum DWI gradient std dev = 0.057037807 at pt 71 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 9.58369 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193516 1.099125 1.880639 2 6 0 -0.449419 0.058798 1.396346 3 6 0 0.222532 -1.150378 0.790853 4 6 0 0.222532 -1.150378 -0.790853 5 6 0 -0.449419 0.058798 -1.396346 6 6 0 0.193516 1.099125 -1.880639 7 1 0 -0.324505 1.949286 2.281803 8 1 0 -1.525606 0.053196 1.394504 9 1 0 -1.525606 0.053196 -1.394504 10 1 0 1.267233 1.148683 -1.888123 11 1 0 -0.324505 1.949286 -2.281803 12 1 0 1.267233 1.148683 1.888123 13 1 0 -0.269124 -2.049812 1.143928 14 1 0 1.249340 -1.191194 1.133043 15 1 0 1.249340 -1.191194 -1.133043 16 1 0 -0.269124 -2.049812 -1.143928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315365 0.000000 3 C 2.499747 1.510048 0.000000 4 C 3.492559 2.587945 1.581706 0.000000 5 C 3.497752 2.792691 2.587945 1.510048 0.000000 6 C 3.761277 3.497752 3.492559 2.499747 1.315365 7 H 1.073338 2.091312 3.482829 4.398679 4.137430 8 H 2.070187 1.076203 2.206574 3.046368 2.991162 9 H 3.843944 2.991162 3.046368 2.206574 1.076203 10 H 3.919042 3.862962 3.681574 2.753376 2.092029 11 H 4.279841 4.137430 4.398679 3.482829 2.091312 12 H 1.074886 2.092029 2.753376 3.681574 3.862962 13 H 3.266892 2.131305 1.084145 2.189540 3.306317 14 H 2.630441 2.125462 1.083095 2.181141 3.293336 15 H 3.929707 3.293336 2.181141 1.083095 2.125462 16 H 4.390654 3.306317 2.189540 1.084145 2.131305 6 7 8 9 10 6 C 0.000000 7 H 4.279841 0.000000 8 H 3.843944 2.413524 0.000000 9 H 2.070187 4.307323 2.789008 0.000000 10 H 1.074886 4.534631 4.446985 3.040345 0.000000 11 H 1.073338 4.563606 4.307323 2.413524 1.824714 12 H 3.919042 1.824714 3.040345 4.446985 3.776246 13 H 4.390654 4.158199 2.462555 3.527751 4.667343 14 H 3.929707 3.695842 3.052407 3.954405 3.821359 15 H 2.630441 4.899058 3.954405 3.052407 2.458757 16 H 3.266892 5.266070 3.527751 2.462555 3.625547 11 12 13 14 15 11 H 0.000000 12 H 4.534631 0.000000 13 H 5.266070 3.625547 0.000000 14 H 4.899058 2.458757 1.744442 0.000000 15 H 3.695842 3.821359 2.868371 2.266085 0.000000 16 H 4.158199 4.667343 2.287855 2.868371 1.744442 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0107730 2.6347187 1.9735824 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3419255260 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= -0.000019 -0.000139 0.000000 Rot= 1.000000 0.000000 0.000000 0.000119 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723047. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681366283 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699008. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-02 3.78D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-03 9.54D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 4.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-08 3.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-10 3.97D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-12 2.62D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.53D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162632 -0.000819282 0.001838116 2 6 0.000067812 0.000516907 0.000076284 3 6 0.000129370 0.000335695 -0.000024125 4 6 0.000129370 0.000335695 0.000024125 5 6 0.000067812 0.000516907 -0.000076284 6 6 -0.000162632 -0.000819282 -0.001838116 7 1 -0.000019701 -0.000057190 0.000169628 8 1 0.000162009 0.000110615 -0.000115990 9 1 0.000162009 0.000110615 0.000115990 10 1 -0.000197119 -0.000147936 -0.000290834 11 1 -0.000019701 -0.000057190 -0.000169628 12 1 -0.000197119 -0.000147936 0.000290834 13 1 0.000014035 0.000025435 -0.000002271 14 1 0.000006226 0.000035757 0.000003283 15 1 0.000006226 0.000035757 -0.000003283 16 1 0.000014035 0.000025435 0.000002271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001838116 RMS 0.000443275 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 = 0.000000209 at pt 37 Maximum DWI gradient std dev = 0.059190988 at pt 71 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 9.87419 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192046 1.091673 1.905025 2 6 0 -0.449436 0.062238 1.396079 3 6 0 0.224078 -1.146031 0.790533 4 6 0 0.224078 -1.146031 -0.790533 5 6 0 -0.449436 0.062238 -1.396079 6 6 0 0.192046 1.091673 -1.905025 7 1 0 -0.327148 1.940545 2.307410 8 1 0 -1.525405 0.064410 1.375408 9 1 0 -1.525405 0.064410 -1.375408 10 1 0 1.265739 1.132900 -1.933202 11 1 0 -0.327148 1.940545 -2.307410 12 1 0 1.265739 1.132900 1.933202 13 1 0 -0.267194 -2.045768 1.143695 14 1 0 1.250649 -1.185919 1.133535 15 1 0 1.250649 -1.185919 -1.133535 16 1 0 -0.267194 -2.045768 -1.143695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315394 0.000000 3 C 2.500088 1.510041 0.000000 4 C 3.503481 2.587433 1.581066 0.000000 5 C 3.516891 2.792157 2.587433 1.510041 0.000000 6 C 3.810050 3.516891 3.503481 2.500088 1.315394 7 H 1.073340 2.091295 3.483062 4.407726 4.154373 8 H 2.070122 1.076170 2.206340 3.035977 2.973021 9 H 3.842675 2.973021 3.035977 2.206340 1.076170 10 H 3.985788 3.895158 3.700989 2.753957 2.092043 11 H 4.328366 4.154373 4.407726 3.483062 2.091295 12 H 1.074853 2.092043 2.753957 3.700989 3.895158 13 H 3.260991 2.130869 1.084250 2.189089 3.305655 14 H 2.627407 2.125351 1.083093 2.181164 3.293499 15 H 3.942197 3.293499 2.181164 1.083093 2.125351 16 H 4.398765 3.305655 2.189089 1.084250 2.130869 6 7 8 9 10 6 C 0.000000 7 H 4.328366 0.000000 8 H 3.842675 2.413365 0.000000 9 H 2.070122 4.303353 2.750816 0.000000 10 H 1.074853 4.601345 4.458594 3.040278 0.000000 11 H 1.073340 4.614820 4.303353 2.413365 1.824722 12 H 3.985788 1.824722 3.040278 4.458594 3.866405 13 H 4.398765 4.153133 2.467718 3.518782 4.681999 14 H 3.942197 3.693535 3.054227 3.945199 3.844740 15 H 2.627407 4.909616 3.945199 3.054227 2.452879 16 H 3.260991 5.272989 3.518782 2.467718 3.616232 11 12 13 14 15 11 H 0.000000 12 H 4.601345 0.000000 13 H 5.272989 3.616232 0.000000 14 H 4.909616 2.452879 1.744503 0.000000 15 H 3.693535 3.844740 2.868618 2.267071 0.000000 16 H 4.153133 4.681999 2.287390 2.868618 1.744503 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0516438 2.5987976 1.9593415 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1287081700 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= -0.000028 -0.000159 0.000000 Rot= 1.000000 0.000000 0.000000 0.000122 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723047. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681648970 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699008. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-02 3.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-03 9.48D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-05 4.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-08 3.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-10 3.96D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-12 2.42D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.52D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166079 -0.000768642 0.001642508 2 6 0.000089137 0.000488305 0.000125283 3 6 0.000112479 0.000314504 -0.000019406 4 6 0.000112479 0.000314504 0.000019406 5 6 0.000089137 0.000488305 -0.000125283 6 6 -0.000166079 -0.000768642 -0.001642508 7 1 -0.000019243 -0.000054974 0.000155375 8 1 0.000151738 0.000101059 -0.000089938 9 1 0.000151738 0.000101059 0.000089938 10 1 -0.000184953 -0.000135439 -0.000249908 11 1 -0.000019243 -0.000054974 -0.000155375 12 1 -0.000184953 -0.000135439 0.000249908 13 1 0.000011462 0.000024047 -0.000002690 14 1 0.000005458 0.000031140 0.000002330 15 1 0.000005458 0.000031140 -0.000002330 16 1 0.000011462 0.000024047 0.000002690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001642508 RMS 0.000401862 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 = 0.000000199 at pt 41 Maximum DWI gradient std dev = 0.061344539 at pt 71 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 10.16468 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190463 1.084027 1.929474 2 6 0 -0.449261 0.065733 1.396386 3 6 0 0.225559 -1.141506 0.790234 4 6 0 0.225559 -1.141506 -0.790234 5 6 0 -0.449261 0.065733 -1.396386 6 6 0 0.190463 1.084027 -1.929474 7 1 0 -0.329784 1.931407 2.333645 8 1 0 -1.524661 0.075676 1.357947 9 1 0 -1.524661 0.075676 -1.357947 10 1 0 1.263717 1.116913 -1.977304 11 1 0 -0.329784 1.931407 -2.333645 12 1 0 1.263717 1.116913 1.977304 13 1 0 -0.265406 -2.041551 1.143360 14 1 0 1.251916 -1.180732 1.133952 15 1 0 1.251916 -1.180732 -1.133952 16 1 0 -0.265406 -2.041551 -1.143360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315429 0.000000 3 C 2.500419 1.510043 0.000000 4 C 3.514405 2.587299 1.580468 0.000000 5 C 3.536596 2.792771 2.587299 1.510043 0.000000 6 C 3.858948 3.536596 3.514405 2.500419 1.315429 7 H 1.073342 2.091284 3.483291 4.416992 4.172306 8 H 2.070040 1.076132 2.206150 3.026464 2.956845 9 H 3.842598 2.956845 3.026464 2.206150 1.076132 10 H 4.051650 3.926965 3.719878 2.754517 2.092066 11 H 4.377544 4.172306 4.416992 3.483291 2.091284 12 H 1.074822 2.092066 2.754517 3.719878 3.926965 13 H 3.255001 2.130369 1.084355 2.188587 3.305262 14 H 2.624628 2.125218 1.083092 2.181155 3.293977 15 H 3.954794 3.293977 2.181155 1.083092 2.125218 16 H 4.406741 3.305262 2.188587 1.084355 2.130369 6 7 8 9 10 6 C 0.000000 7 H 4.377544 0.000000 8 H 3.842598 2.413184 0.000000 9 H 2.070040 4.301083 2.715893 0.000000 10 H 1.074822 4.667646 4.470248 3.040202 0.000000 11 H 1.073342 4.667290 4.301083 2.413184 1.824726 12 H 4.051650 1.824726 3.040202 4.470248 3.954607 13 H 4.406741 4.147930 2.472736 3.510685 4.696025 14 H 3.954794 3.691402 3.055833 3.936686 3.867715 15 H 2.624628 4.920509 3.936686 3.055833 2.447561 16 H 3.255001 5.279972 3.510685 2.472736 3.606879 11 12 13 14 15 11 H 0.000000 12 H 4.667646 0.000000 13 H 5.279972 3.606879 0.000000 14 H 4.920509 2.447561 1.744524 0.000000 15 H 3.691402 3.867715 2.868697 2.267903 0.000000 16 H 4.147930 4.696025 2.286720 2.868697 1.744524 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0947445 2.5628216 1.9447393 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9097906515 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= -0.000034 -0.000177 0.000000 Rot= 1.000000 0.000000 0.000000 0.000124 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722983. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681901721 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698916. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-02 3.85D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-03 9.42D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-05 4.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-08 3.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-10 3.94D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.29D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.50D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166386 -0.000716408 0.001451331 2 6 0.000104420 0.000458611 0.000164049 3 6 0.000097488 0.000292228 -0.000014991 4 6 0.000097488 0.000292228 0.000014991 5 6 0.000104420 0.000458611 -0.000164049 6 6 -0.000166386 -0.000716408 -0.001451331 7 1 -0.000018583 -0.000052569 0.000140457 8 1 0.000140884 0.000091738 -0.000067545 9 1 0.000140884 0.000091738 0.000067545 10 1 -0.000171957 -0.000123144 -0.000212152 11 1 -0.000018583 -0.000052569 -0.000140457 12 1 -0.000171957 -0.000123144 0.000212152 13 1 0.000009363 0.000022493 -0.000002962 14 1 0.000004771 0.000027051 0.000001484 15 1 0.000004771 0.000027051 -0.000001484 16 1 0.000009363 0.000022493 0.000002962 ------------------------------------------------------------------- Cartesian Forces: Max 0.001451331 RMS 0.000361554 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 = 0.000000179 at pt 47 Maximum DWI gradient std dev = 0.063898592 at pt 71 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 10.45519 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188782 1.076186 1.953955 2 6 0 -0.448920 0.069279 1.397238 3 6 0 0.226981 -1.136800 0.789957 4 6 0 0.226981 -1.136800 -0.789957 5 6 0 -0.448920 0.069279 -1.397238 6 6 0 0.188782 1.076186 -1.953955 7 1 0 -0.332413 1.921883 2.360428 8 1 0 -1.523449 0.086996 1.342026 9 1 0 -1.523449 0.086996 -1.342026 10 1 0 1.261237 1.100720 -2.020432 11 1 0 -0.332413 1.921883 -2.360428 12 1 0 1.261237 1.100720 2.020432 13 1 0 -0.263728 -2.037171 1.142928 14 1 0 1.253150 -1.175595 1.134292 15 1 0 1.253150 -1.175595 -1.134292 16 1 0 -0.263728 -2.037171 -1.142928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315469 0.000000 3 C 2.500730 1.510052 0.000000 4 C 3.525311 2.587526 1.579915 0.000000 5 C 3.556827 2.794476 2.587526 1.510052 0.000000 6 C 3.907910 3.556827 3.525311 2.500730 1.315469 7 H 1.073345 2.091280 3.483510 4.426442 4.191154 8 H 2.069949 1.076092 2.206006 3.017786 2.942531 9 H 3.843660 2.942531 3.017786 2.206006 1.076092 10 H 4.116615 3.958406 3.738244 2.755040 2.092099 11 H 4.427273 4.191154 4.426442 3.483510 2.091280 12 H 1.074793 2.092099 2.755040 3.738244 3.958406 13 H 3.248926 2.129812 1.084459 2.188038 3.305127 14 H 2.622068 2.125063 1.083094 2.181115 3.294753 15 H 3.967451 3.294753 2.181115 1.083094 2.125063 16 H 4.414571 3.305127 2.188038 1.084459 2.129812 6 7 8 9 10 6 C 0.000000 7 H 4.427273 0.000000 8 H 3.843660 2.412990 0.000000 9 H 2.069949 4.300412 2.684051 0.000000 10 H 1.074793 4.733494 4.481990 3.040123 0.000000 11 H 1.073345 4.720856 4.300412 2.412990 1.824727 12 H 4.116615 1.824727 3.040123 4.481990 4.040865 13 H 4.414571 4.142600 2.477624 3.503423 4.709429 14 H 3.967451 3.689416 3.057252 3.928841 3.890240 15 H 2.622068 4.931678 3.928841 3.057252 2.442728 16 H 3.248926 5.286996 3.503423 2.477624 3.597484 11 12 13 14 15 11 H 0.000000 12 H 4.733494 0.000000 13 H 5.286996 3.597484 0.000000 14 H 4.931678 2.442728 1.744507 0.000000 15 H 3.689416 3.890240 2.868617 2.268585 0.000000 16 H 4.142600 4.709429 2.285856 2.868617 1.744507 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.1400729 2.5268973 1.9298416 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6858409774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= -0.000039 -0.000195 0.000000 Rot= 1.000000 0.000000 0.000000 0.000126 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682125693 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698992. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-02 3.87D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-03 9.37D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-05 4.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-08 3.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-10 3.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.37D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.45D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164150 -0.000663375 0.001265111 2 6 0.000114585 0.000428974 0.000191728 3 6 0.000084349 0.000268491 -0.000011001 4 6 0.000084349 0.000268491 0.000011001 5 6 0.000114585 0.000428974 -0.000191728 6 6 -0.000164150 -0.000663375 -0.001265111 7 1 -0.000017729 -0.000049851 0.000124972 8 1 0.000130556 0.000082908 -0.000048793 9 1 0.000130556 0.000082908 0.000048793 10 1 -0.000159386 -0.000111318 -0.000177659 11 1 -0.000017729 -0.000049851 -0.000124972 12 1 -0.000159386 -0.000111318 0.000177659 13 1 0.000007635 0.000020791 -0.000003093 14 1 0.000004141 0.000023380 0.000000784 15 1 0.000004141 0.000023380 -0.000000784 16 1 0.000007635 0.000020791 0.000003093 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265111 RMS 0.000322483 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 = 0.000000164 at pt 47 Maximum DWI gradient std dev = 0.067328038 at pt 71 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 10.74569 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187011 1.068148 1.978433 2 6 0 -0.448433 0.072876 1.398583 3 6 0 0.228357 -1.131917 0.789702 4 6 0 0.228357 -1.131917 -0.789702 5 6 0 -0.448433 0.072876 -1.398583 6 6 0 0.187011 1.068148 -1.978433 7 1 0 -0.335043 1.911991 2.387655 8 1 0 -1.521829 0.098392 1.327488 9 1 0 -1.521829 0.098392 -1.327488 10 1 0 1.258353 1.084298 -2.062638 11 1 0 -0.335043 1.911991 -2.387655 12 1 0 1.258353 1.084298 2.062638 13 1 0 -0.262135 -2.032634 1.142408 14 1 0 1.254360 -1.170482 1.134564 15 1 0 1.254360 -1.170482 -1.134564 16 1 0 -0.262135 -2.032634 -1.142408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315516 0.000000 3 C 2.501015 1.510068 0.000000 4 C 3.536179 2.588080 1.579403 0.000000 5 C 3.577512 2.797165 2.588080 1.510068 0.000000 6 C 3.956867 3.577512 3.536179 2.501015 1.315516 7 H 1.073347 2.091283 3.483712 4.436033 4.210795 8 H 2.069853 1.076051 2.205907 3.009868 2.929896 9 H 3.845735 2.929896 3.009868 2.205907 1.076051 10 H 4.180705 3.989504 3.756107 2.755515 2.092143 11 H 4.477426 4.210795 4.436033 3.483712 2.091283 12 H 1.074768 2.092143 2.755515 3.756107 3.989504 13 H 3.242764 2.129203 1.084563 2.187447 3.305225 14 H 2.619698 2.124889 1.083098 2.181048 3.295797 15 H 3.980132 3.295797 2.181048 1.083098 2.124889 16 H 4.422243 3.305225 2.187447 1.084563 2.129203 6 7 8 9 10 6 C 0.000000 7 H 4.477426 0.000000 8 H 3.845735 2.412790 0.000000 9 H 2.069853 4.301150 2.654977 0.000000 10 H 1.074768 4.798864 4.493816 3.040045 0.000000 11 H 1.073347 4.775310 4.301150 2.412790 1.824726 12 H 4.180705 1.824726 3.040045 4.493816 4.125275 13 H 4.422243 4.137152 2.482409 3.496926 4.722231 14 H 3.980132 3.687558 3.058511 3.921603 3.912307 15 H 2.619698 4.943063 3.921603 3.058511 2.438313 16 H 3.242764 5.294028 3.496926 2.482409 3.588032 11 12 13 14 15 11 H 0.000000 12 H 4.798864 0.000000 13 H 5.294028 3.588032 0.000000 14 H 4.943063 2.438313 1.744456 0.000000 15 H 3.687558 3.912307 2.868391 2.269128 0.000000 16 H 4.137152 4.722231 2.284816 2.868391 1.744456 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.1876231 2.4911528 1.9147239 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4579944262 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= -0.000043 -0.000211 0.000000 Rot= 1.000000 0.000000 0.000000 0.000128 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722958. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682322066 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698896. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-02 3.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-03 9.32D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 4.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-08 4.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-10 3.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-12 2.56D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159906 -0.000610155 0.001084484 2 6 0.000120657 0.000400101 0.000209051 3 6 0.000072852 0.000243216 -0.000007490 4 6 0.000072852 0.000243216 0.000007490 5 6 0.000120657 0.000400101 -0.000209051 6 6 -0.000159906 -0.000610155 -0.001084484 7 1 -0.000016721 -0.000046746 0.000109146 8 1 0.000121392 0.000074662 -0.000033286 9 1 0.000121392 0.000074662 0.000033286 10 1 -0.000148010 -0.000100066 -0.000146234 11 1 -0.000016721 -0.000046746 -0.000109146 12 1 -0.000148010 -0.000100066 0.000146234 13 1 0.000006186 0.000018961 -0.000003099 14 1 0.000003549 0.000020026 0.000000236 15 1 0.000003549 0.000020026 -0.000000236 16 1 0.000006186 0.000018961 0.000003099 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084484 RMS 0.000284806 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 = 0.000000158 at pt 13 Maximum DWI gradient std dev = 0.072179387 at pt 71 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 11.03620 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185153 1.059912 2.002878 2 6 0 -0.447815 0.076532 1.400356 3 6 0 0.229696 -1.126865 0.789466 4 6 0 0.229696 -1.126865 -0.789466 5 6 0 -0.447815 0.076532 -1.400356 6 6 0 0.185153 1.059912 -2.002878 7 1 0 -0.337684 1.901752 2.415218 8 1 0 -1.519846 0.109900 1.314153 9 1 0 -1.519846 0.109900 -1.314153 10 1 0 1.255104 1.067617 -2.103991 11 1 0 -0.337684 1.901752 -2.415218 12 1 0 1.255104 1.067617 2.103991 13 1 0 -0.260612 -2.027948 1.141810 14 1 0 1.255556 -1.165375 1.134775 15 1 0 1.255556 -1.165376 -1.134775 16 1 0 -0.260612 -2.027948 -1.141810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315567 0.000000 3 C 2.501268 1.510090 0.000000 4 C 3.546993 2.588919 1.578931 0.000000 5 C 3.598567 2.800711 2.588919 1.510090 0.000000 6 C 4.005756 3.598567 3.546993 2.501268 1.315567 7 H 1.073349 2.091292 3.483893 4.445721 4.231095 8 H 2.069755 1.076008 2.205851 3.002614 2.918719 9 H 3.848667 2.918719 3.002614 2.205851 1.076008 10 H 4.243964 4.020277 3.773500 2.755937 2.092196 11 H 4.527872 4.231095 4.445721 3.483893 2.091292 12 H 1.074746 2.092196 2.755937 3.773500 4.020277 13 H 3.236514 2.128551 1.084665 2.186819 3.305524 14 H 2.617492 2.124698 1.083103 2.180958 3.297074 15 H 3.992810 3.297074 2.180958 1.083103 2.124698 16 H 4.429745 3.305524 2.186819 1.084665 2.128551 6 7 8 9 10 6 C 0.000000 7 H 4.527872 0.000000 8 H 3.848667 2.412589 0.000000 9 H 2.069755 4.303075 2.628306 0.000000 10 H 1.074746 4.863744 4.505694 3.039969 0.000000 11 H 1.073349 4.830436 4.303075 2.412589 1.824724 12 H 4.243964 1.824724 3.039969 4.505694 4.207982 13 H 4.429745 4.131592 2.487120 3.491106 4.734463 14 H 3.992810 3.685813 3.059634 3.914899 3.933937 15 H 2.617492 4.954608 3.914899 3.059634 2.434262 16 H 3.236514 5.301031 3.491106 2.487120 3.578507 11 12 13 14 15 11 H 0.000000 12 H 4.863744 0.000000 13 H 5.301031 3.578507 0.000000 14 H 4.954608 2.434262 1.744375 0.000000 15 H 3.685813 3.933937 2.868037 2.269551 0.000000 16 H 4.131592 4.734463 2.283620 2.868037 1.744375 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.2373946 2.4557141 1.8994602 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2275495282 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= -0.000047 -0.000225 0.000000 Rot= 1.000000 0.000000 0.000000 0.000131 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722958. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682491997 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698896. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-02 3.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-03 9.27D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-05 4.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-08 4.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-10 3.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 2.67D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154071 -0.000557111 0.000909989 2 6 0.000123557 0.000372276 0.000217645 3 6 0.000062706 0.000216537 -0.000004454 4 6 0.000062706 0.000216537 0.000004454 5 6 0.000123557 0.000372276 -0.000217645 6 6 -0.000154071 -0.000557111 -0.000909989 7 1 -0.000015605 -0.000043234 0.000093242 8 1 0.000113615 0.000066969 -0.000020458 9 1 0.000113615 0.000066969 0.000020458 10 1 -0.000138134 -0.000089373 -0.000117524 11 1 -0.000015605 -0.000043234 -0.000093242 12 1 -0.000138134 -0.000089373 0.000117524 13 1 0.000004950 0.000017024 -0.000003001 14 1 0.000002980 0.000016911 -0.000000178 15 1 0.000002980 0.000016911 0.000000178 16 1 0.000004950 0.000017024 0.000003001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000909989 RMS 0.000248694 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 = 0.000000150 at pt 13 Maximum DWI gradient std dev = 0.079110119 at pt 95 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 11.32671 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183209 1.051476 2.027261 2 6 0 -0.447076 0.080254 1.402494 3 6 0 0.231009 -1.121653 0.789248 4 6 0 0.231009 -1.121653 -0.789248 5 6 0 -0.447076 0.080254 -1.402494 6 6 0 0.183209 1.051476 -2.027261 7 1 0 -0.340347 1.891189 2.443017 8 1 0 -1.517527 0.121562 1.301843 9 1 0 -1.517527 0.121562 -1.301843 10 1 0 1.251514 1.050644 -2.144571 11 1 0 -0.340347 1.891189 -2.443017 12 1 0 1.251514 1.050644 2.144571 13 1 0 -0.259146 -2.023116 1.141143 14 1 0 1.256744 -1.160264 1.134937 15 1 0 1.256744 -1.160264 -1.134937 16 1 0 -0.259146 -2.023116 -1.141143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315623 0.000000 3 C 2.501489 1.510116 0.000000 4 C 3.557737 2.590002 1.578495 0.000000 5 C 3.619910 2.804989 2.590002 1.510116 0.000000 6 C 4.054522 3.619910 3.557737 2.501489 1.315623 7 H 1.073351 2.091307 3.484052 4.455468 4.251921 8 H 2.069655 1.075966 2.205836 2.995934 2.908782 9 H 3.852294 2.908782 2.995934 2.205836 1.075966 10 H 4.306444 4.050746 3.790461 2.756303 2.092258 11 H 4.578494 4.251921 4.455468 3.484052 2.091307 12 H 1.074727 2.092258 2.756303 3.790461 4.050746 13 H 3.230170 2.127861 1.084767 2.186160 3.305991 14 H 2.615437 2.124494 1.083109 2.180851 3.298552 15 H 4.005467 3.298552 2.180851 1.083109 2.124494 16 H 4.437068 3.305991 2.186160 1.084767 2.127861 6 7 8 9 10 6 C 0.000000 7 H 4.578494 0.000000 8 H 3.852294 2.412387 0.000000 9 H 2.069655 4.305962 2.603685 0.000000 10 H 1.074727 4.928134 4.517582 3.039897 0.000000 11 H 1.073351 4.886033 4.305962 2.412387 1.824721 12 H 4.306444 1.824721 3.039897 4.517582 4.289143 13 H 4.437068 4.125925 2.491785 3.485878 4.746158 14 H 4.005467 3.684174 3.060639 3.908651 3.955163 15 H 2.615437 4.966268 3.908651 3.060639 2.430535 16 H 3.230170 5.307974 3.485878 2.491785 3.568888 11 12 13 14 15 11 H 0.000000 12 H 4.928134 0.000000 13 H 5.307974 3.568888 0.000000 14 H 4.966268 2.430535 1.744270 0.000000 15 H 3.684174 3.955163 2.867573 2.269874 0.000000 16 H 4.125925 4.746158 2.282286 2.867573 1.744270 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.2893972 2.4206917 1.8841156 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9957442614 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= -0.000051 -0.000237 0.000000 Rot= 1.000000 0.000000 0.000000 0.000134 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682636590 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698832. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.16D-02 3.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-03 9.23D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-05 4.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-08 4.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-10 3.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.73D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146935 -0.000504373 0.000741969 2 6 0.000124006 0.000345476 0.000219384 3 6 0.000053617 0.000188681 -0.000001855 4 6 0.000053617 0.000188681 0.000001855 5 6 0.000124006 0.000345476 -0.000219384 6 6 -0.000146935 -0.000504373 -0.000741969 7 1 -0.000014422 -0.000039341 0.000077489 8 1 0.000107157 0.000059730 -0.000009736 9 1 0.000107157 0.000059730 0.000009736 10 1 -0.000129729 -0.000079151 -0.000091138 11 1 -0.000014422 -0.000039341 -0.000077489 12 1 -0.000129729 -0.000079151 0.000091138 13 1 0.000003880 0.000014996 -0.000002822 14 1 0.000002426 0.000013981 -0.000000485 15 1 0.000002426 0.000013981 0.000000485 16 1 0.000003880 0.000014996 0.000002822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741969 RMS 0.000214339 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 = 0.000000147 at pt 9 Maximum DWI gradient std dev = 0.089030212 at pt 95 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 11.61722 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181176 1.042838 2.051561 2 6 0 -0.446224 0.084051 1.404942 3 6 0 0.232305 -1.116290 0.789046 4 6 0 0.232305 -1.116290 -0.789046 5 6 0 -0.446224 0.084051 -1.404942 6 6 0 0.181176 1.042838 -2.051561 7 1 0 -0.343043 1.880322 2.470966 8 1 0 -1.514892 0.133417 1.290401 9 1 0 -1.514892 0.133417 -1.290401 10 1 0 1.247598 1.033347 -2.184452 11 1 0 -0.343043 1.880322 -2.470966 12 1 0 1.247598 1.033347 2.184452 13 1 0 -0.257731 -2.018143 1.140415 14 1 0 1.257930 -1.155141 1.135058 15 1 0 1.257930 -1.155141 -1.135058 16 1 0 -0.257731 -2.018143 -1.140415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315682 0.000000 3 C 2.501677 1.510148 0.000000 4 C 3.568402 2.591294 1.578092 0.000000 5 C 3.641472 2.809885 2.591294 1.510148 0.000000 6 C 4.103121 3.641472 3.568402 2.501677 1.315682 7 H 1.073353 2.091325 3.484187 4.465241 4.273160 8 H 2.069555 1.075922 2.205860 2.989743 2.899890 9 H 3.856475 2.899890 2.989743 2.205860 1.075922 10 H 4.368197 4.080925 3.807026 2.756613 2.092327 11 H 4.629193 4.273160 4.465241 3.484187 2.091325 12 H 1.074712 2.092327 2.756613 3.807026 4.080925 13 H 3.223729 2.127139 1.084866 2.185473 3.306598 14 H 2.613520 2.124282 1.083116 2.180732 3.300202 15 H 4.018090 3.300202 2.180732 1.083116 2.124282 16 H 4.444204 3.306598 2.185473 1.084866 2.127139 6 7 8 9 10 6 C 0.000000 7 H 4.629193 0.000000 8 H 3.856475 2.412186 0.000000 9 H 2.069555 4.309616 2.580802 0.000000 10 H 1.074712 4.992035 4.529440 3.039828 0.000000 11 H 1.073353 4.941932 4.309616 2.412186 1.824718 12 H 4.368197 1.824718 3.039828 4.529440 4.368904 13 H 4.444204 4.120154 2.496429 3.481167 4.757347 14 H 4.018090 3.682634 3.061544 3.902790 3.976019 15 H 2.613520 4.978007 3.902790 3.061544 2.427100 16 H 3.223729 5.314826 3.481167 2.496429 3.559160 11 12 13 14 15 11 H 0.000000 12 H 4.992035 0.000000 13 H 5.314826 3.559160 0.000000 14 H 4.978007 2.427100 1.744142 0.000000 15 H 3.682634 3.976019 2.867016 2.270115 0.000000 16 H 4.120154 4.757347 2.280830 2.867016 1.744142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.3436522 2.3861741 1.8687438 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7636376353 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= -0.000055 -0.000249 0.000000 Rot= 1.000000 0.000000 0.000000 0.000138 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682756888 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698832. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-02 3.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-03 9.18D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-05 4.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.24D-08 4.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-10 3.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.76D-07. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.14D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 288 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138689 -0.000451912 0.000580553 2 6 0.000122522 0.000319510 0.000215963 3 6 0.000045326 0.000159886 0.000000360 4 6 0.000045326 0.000159886 -0.000000360 5 6 0.000122522 0.000319510 -0.000215963 6 6 -0.000138689 -0.000451912 -0.000580553 7 1 -0.000013196 -0.000035114 0.000062054 8 1 0.000101813 0.000052823 -0.000000634 9 1 0.000101813 0.000052823 0.000000634 10 1 -0.000122597 -0.000069285 -0.000066716 11 1 -0.000013196 -0.000035114 -0.000062054 12 1 -0.000122597 -0.000069285 0.000066716 13 1 0.000002942 0.000012890 -0.000002578 14 1 0.000001880 0.000011200 -0.000000711 15 1 0.000001880 0.000011200 0.000000711 16 1 0.000002942 0.000012890 0.000002577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580553 RMS 0.000181987 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 = 0.000000133 at pt 17 Maximum DWI gradient std dev = 0.103375284 at pt 142 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 11.90774 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179052 1.033996 2.075759 2 6 0 -0.445262 0.087928 1.407652 3 6 0 0.233592 -1.110782 0.788859 4 6 0 0.233592 -1.110782 -0.788859 5 6 0 -0.445262 0.087928 -1.407652 6 6 0 0.179052 1.033996 -2.075759 7 1 0 -0.345782 1.869166 2.498995 8 1 0 -1.511952 0.145498 1.279698 9 1 0 -1.511952 0.145498 -1.279698 10 1 0 1.243363 1.015699 -2.223696 11 1 0 -0.345782 1.869166 -2.498995 12 1 0 1.243363 1.015699 2.223696 13 1 0 -0.256363 -2.013030 1.139633 14 1 0 1.259119 -1.150002 1.135145 15 1 0 1.259119 -1.150002 -1.135145 16 1 0 -0.256363 -2.013030 -1.139633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315743 0.000000 3 C 2.501832 1.510184 0.000000 4 C 3.578978 2.592761 1.577718 0.000000 5 C 3.663191 2.815305 2.592761 1.510184 0.000000 6 C 4.151518 3.663191 3.578978 2.501832 1.315743 7 H 1.073354 2.091348 3.484298 4.475014 4.294718 8 H 2.069454 1.075878 2.205921 2.983972 2.891884 9 H 3.861089 2.891884 2.983972 2.205921 1.075878 10 H 4.429267 4.110828 3.823225 2.756868 2.092401 11 H 4.679886 4.294718 4.475014 3.484298 2.091348 12 H 1.074699 2.092401 2.756868 3.823225 4.110828 13 H 3.217186 2.126392 1.084965 2.184762 3.307321 14 H 2.611733 2.124064 1.083124 2.180605 3.302000 15 H 4.030670 3.302000 2.180605 1.083124 2.124064 16 H 4.451146 3.307320 2.184762 1.084965 2.126392 6 7 8 9 10 6 C 0.000000 7 H 4.679886 0.000000 8 H 3.861090 2.411985 0.000000 9 H 2.069454 4.313874 2.559395 0.000000 10 H 1.074699 5.055453 4.541231 3.039761 0.000000 11 H 1.073354 4.997991 4.313874 2.411985 1.824713 12 H 4.429267 1.824713 3.039761 4.541231 4.447392 13 H 4.451146 4.114281 2.501073 3.476910 4.768056 14 H 4.030670 3.681191 3.062361 3.897258 3.996539 15 H 2.611733 4.989796 3.897258 3.062361 2.423933 16 H 3.217186 5.321565 3.476910 2.501073 3.549306 11 12 13 14 15 11 H 0.000000 12 H 5.055453 0.000000 13 H 5.321565 3.549306 0.000000 14 H 4.989796 2.423933 1.743996 0.000000 15 H 3.681191 3.996539 2.866377 2.270291 0.000000 16 H 4.114281 4.768056 2.279266 2.866377 1.743996 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.4001914 2.3522290 1.8533875 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5320805742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= -0.000059 -0.000259 0.000000 Rot= 1.000000 0.000000 0.000000 0.000143 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682853858 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698832. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-02 3.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-03 9.13D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 4.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-08 4.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-10 3.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-12 2.78D-07. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 288 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129454 -0.000399617 0.000425685 2 6 0.000119461 0.000294143 0.000208739 3 6 0.000037624 0.000130350 0.000002246 4 6 0.000037624 0.000130350 -0.000002246 5 6 0.000119461 0.000294143 -0.000208739 6 6 -0.000129454 -0.000399617 -0.000425685 7 1 -0.000011942 -0.000030605 0.000047040 8 1 0.000097352 0.000046134 0.000007228 9 1 0.000097352 0.000046134 -0.000007228 10 1 -0.000116494 -0.000059663 -0.000043955 11 1 -0.000011942 -0.000030605 -0.000047040 12 1 -0.000116494 -0.000059663 0.000043955 13 1 0.000002115 0.000010716 -0.000002283 14 1 0.000001338 0.000008542 -0.000000879 15 1 0.000001338 0.000008542 0.000000879 16 1 0.000002115 0.000010716 0.000002283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425685 RMS 0.000152021 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 = 0.000000130 at pt 15 Maximum DWI gradient std dev = 0.124720561 at pt 189 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 12.19826 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176834 1.024950 2.099841 2 6 0 -0.444195 0.091893 1.410585 3 6 0 0.234875 -1.105138 0.788686 4 6 0 0.234875 -1.105138 -0.788686 5 6 0 -0.444195 0.091893 -1.410585 6 6 0 0.176834 1.024950 -2.099841 7 1 0 -0.348570 1.857737 2.527049 8 1 0 -1.508714 0.157837 1.269627 9 1 0 -1.508714 0.157837 -1.269627 10 1 0 1.238814 0.997676 -2.262356 11 1 0 -0.348570 1.857737 -2.527049 12 1 0 1.238814 0.997676 2.262356 13 1 0 -0.255039 -2.007779 1.138803 14 1 0 1.260314 -1.144847 1.135206 15 1 0 1.260314 -1.144847 -1.135206 16 1 0 -0.255039 -2.007779 -1.138803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315807 0.000000 3 C 2.501954 1.510225 0.000000 4 C 3.589461 2.594381 1.577371 0.000000 5 C 3.685018 2.821170 2.594381 1.510225 0.000000 6 C 4.199681 3.685018 3.589461 2.501954 1.315807 7 H 1.073355 2.091373 3.484385 4.484766 4.316516 8 H 2.069351 1.075833 2.206017 2.978566 2.884629 9 H 3.866040 2.884629 2.978566 2.206017 1.075833 10 H 4.489689 4.140466 3.839085 2.757068 2.092481 11 H 4.730507 4.316516 4.484766 3.484385 2.091373 12 H 1.074689 2.092481 2.757068 3.839085 4.140466 13 H 3.210538 2.125622 1.085061 2.184030 3.308138 14 H 2.610070 2.123844 1.083133 2.180472 3.303926 15 H 4.043201 3.303926 2.180472 1.083133 2.123844 16 H 4.457889 3.308138 2.184030 1.085061 2.125622 6 7 8 9 10 6 C 0.000000 7 H 4.730507 0.000000 8 H 3.866040 2.411784 0.000000 9 H 2.069351 4.318604 2.539253 0.000000 10 H 1.074689 5.118388 4.552927 3.039696 0.000000 11 H 1.073355 5.054098 4.318604 2.411784 1.824707 12 H 4.489689 1.824707 3.039696 4.552927 4.524711 13 H 4.457889 4.108307 2.505735 3.473057 4.778309 14 H 4.043201 3.679843 3.063098 3.892007 4.016751 15 H 2.610070 5.001612 3.892007 3.063098 2.421019 16 H 3.210538 5.328173 3.473057 2.505735 3.539312 11 12 13 14 15 11 H 0.000000 12 H 5.118388 0.000000 13 H 5.328173 3.539312 0.000000 14 H 5.001612 2.421019 1.743834 0.000000 15 H 3.679843 4.016751 2.865669 2.270412 0.000000 16 H 4.108307 4.778309 2.277605 2.865669 1.743834 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4590551 2.3189069 1.8380805 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3017387915 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= -0.000063 -0.000269 0.000000 Rot= 1.000000 0.000000 0.000000 0.000148 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682928392 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698832. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-02 3.88D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-03 9.09D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 4.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-10 3.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-12 2.78D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.95D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119304 -0.000347355 0.000277178 2 6 0.000115066 0.000269152 0.000198728 3 6 0.000030349 0.000100216 0.000003851 4 6 0.000030349 0.000100216 -0.000003851 5 6 0.000115066 0.000269152 -0.000198728 6 6 -0.000119303 -0.000347355 -0.000277178 7 1 -0.000010663 -0.000025861 0.000032507 8 1 0.000093572 0.000039568 0.000014132 9 1 0.000093572 0.000039568 -0.000014132 10 1 -0.000111201 -0.000050191 -0.000022613 11 1 -0.000010663 -0.000025861 -0.000032507 12 1 -0.000111201 -0.000050191 0.000022613 13 1 0.000001382 0.000008482 -0.000001949 14 1 0.000000798 0.000005988 -0.000001006 15 1 0.000000798 0.000005988 0.000001006 16 1 0.000001382 0.000008482 0.000001949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347355 RMS 0.000125124 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 = 0.000000107 at pt 21 Maximum DWI gradient std dev = 0.158276630 at pt 188 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 = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 12.48879 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174519 1.015698 2.123794 2 6 0 -0.443024 0.095951 1.413708 3 6 0 0.236160 -1.099362 0.788524 4 6 0 0.236160 -1.099362 -0.788524 5 6 0 -0.443024 0.095951 -1.413708 6 6 0 0.174519 1.015698 -2.123794 7 1 0 -0.351415 1.846045 2.555080 8 1 0 -1.505179 0.170457 1.260101 9 1 0 -1.505179 0.170457 -1.260101 10 1 0 1.233951 0.979257 -2.300474 11 1 0 -0.351415 1.846045 -2.555080 12 1 0 1.233951 0.979257 2.300474 13 1 0 -0.253755 -2.002392 1.137929 14 1 0 1.261518 -1.139673 1.135244 15 1 0 1.261518 -1.139673 -1.135244 16 1 0 -0.253755 -2.002392 -1.137929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315871 0.000000 3 C 2.502044 1.510271 0.000000 4 C 3.599844 2.596130 1.577049 0.000000 5 C 3.706914 2.827415 2.596130 1.510271 0.000000 6 C 4.247587 3.706914 3.599844 2.502044 1.315871 7 H 1.073355 2.091400 3.484449 4.494481 4.338490 8 H 2.069247 1.075787 2.206148 2.973478 2.878016 9 H 3.871248 2.878016 2.973478 2.206148 1.075787 10 H 4.549491 4.169847 3.854628 2.757215 2.092566 11 H 4.780998 4.338490 4.494481 3.484449 2.091400 12 H 1.074681 2.092566 2.757215 3.854628 4.169847 13 H 3.203782 2.124834 1.085156 2.183278 3.309035 14 H 2.608529 2.123623 1.083143 2.180337 3.305963 15 H 4.055678 3.305963 2.180337 1.083143 2.123623 16 H 4.464428 3.309035 2.183278 1.085156 2.124834 6 7 8 9 10 6 C 0.000000 7 H 4.780998 0.000000 8 H 3.871248 2.411584 0.000000 9 H 2.069247 4.323699 2.520202 0.000000 10 H 1.074681 5.180841 4.564503 3.039633 0.000000 11 H 1.073355 5.110160 4.323699 2.411584 1.824701 12 H 4.549491 1.824701 3.039633 4.564503 4.600949 13 H 4.464429 4.102234 2.510431 3.469566 4.788123 14 H 4.055678 3.678587 3.063763 3.886996 4.036680 15 H 2.608529 5.013438 3.886996 3.063763 2.418344 16 H 3.203782 5.334634 3.469565 2.510431 3.529166 11 12 13 14 15 11 H 0.000000 12 H 5.180841 0.000000 13 H 5.334634 3.529166 0.000000 14 H 5.013438 2.418344 1.743658 0.000000 15 H 3.678587 4.036680 2.864900 2.270489 0.000000 16 H 4.102234 4.788123 2.275858 2.864900 1.743658 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5202911 2.2862444 1.8228494 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0731327367 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\working_f_boat.chk" B after Tr= -0.000067 -0.000278 0.000000 Rot= 1.000000 0.000000 0.000000 0.000154 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682981308 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698832. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-02 3.86D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-03 9.04D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-05 4.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-08 4.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-10 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-12 2.77D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108281 -0.000294996 0.000134763 2 6 0.000109506 0.000244352 0.000186690 3 6 0.000023376 0.000069584 0.000005216 4 6 0.000023375 0.000069583 -0.000005216 5 6 0.000109506 0.000244353 -0.000186690 6 6 -0.000108281 -0.000294996 -0.000134763 7 1 -0.000009361 -0.000020916 0.000018483 8 1 0.000090320 0.000033049 0.000020293 9 1 0.000090320 0.000033049 -0.000020293 10 1 -0.000106547 -0.000040788 -0.000002487 11 1 -0.000009361 -0.000020916 -0.000018483 12 1 -0.000106547 -0.000040788 0.000002487 13 1 0.000000732 0.000006191 -0.000001582 14 1 0.000000256 0.000003524 -0.000001104 15 1 0.000000256 0.000003524 0.000001104 16 1 0.000000732 0.000006191 0.000001582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294996 RMS 0.000102567 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 = 0.000000097 at pt 248 Maximum DWI gradient std dev = 0.216144341 at pt 371 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 = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 12.77932 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001458 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602802 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00112 0.29050 3 -0.00425 0.58092 4 -0.00888 0.87135 5 -0.01444 1.16177 6 -0.02046 1.45218 7 -0.02660 1.74260 8 -0.03258 2.03301 9 -0.03821 2.32342 10 -0.04335 2.61379 11 -0.04790 2.90407 12 -0.05183 3.19423 13 -0.05519 3.48430 14 -0.05808 3.77445 15 -0.06060 4.06473 16 -0.06280 4.35512 17 -0.06473 4.64556 18 -0.06643 4.93604 19 -0.06792 5.22653 20 -0.06923 5.51702 21 -0.07038 5.80750 22 -0.07140 6.09796 23 -0.07231 6.38841 24 -0.07311 6.67885 25 -0.07384 6.96929 26 -0.07450 7.25974 27 -0.07511 7.55020 28 -0.07567 7.84068 29 -0.07619 8.13117 30 -0.07667 8.42167 31 -0.07711 8.71218 32 -0.07753 9.00268 33 -0.07791 9.29319 34 -0.07825 9.58369 35 -0.07856 9.87419 36 -0.07885 10.16468 37 -0.07910 10.45519 38 -0.07932 10.74569 39 -0.07952 11.03620 40 -0.07969 11.32671 41 -0.07983 11.61722 42 -0.07996 11.90774 43 -0.08005 12.19826 44 -0.08013 12.48879 45 -0.08018 12.77932 -------------------------------------------------------------------------- Total number of points: 44 Total number of gradient calculations: 45 Total number of Hessian calculations: 45 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174519 1.015698 2.123794 2 6 0 -0.443024 0.095951 1.413708 3 6 0 0.236160 -1.099362 0.788524 4 6 0 0.236160 -1.099362 -0.788524 5 6 0 -0.443024 0.095951 -1.413708 6 6 0 0.174519 1.015698 -2.123794 7 1 0 -0.351415 1.846045 2.555080 8 1 0 -1.505179 0.170457 1.260101 9 1 0 -1.505179 0.170457 -1.260101 10 1 0 1.233951 0.979257 -2.300474 11 1 0 -0.351415 1.846045 -2.555080 12 1 0 1.233951 0.979257 2.300474 13 1 0 -0.253755 -2.002392 1.137929 14 1 0 1.261518 -1.139673 1.135244 15 1 0 1.261518 -1.139673 -1.135244 16 1 0 -0.253755 -2.002392 -1.137929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315871 0.000000 3 C 2.502044 1.510271 0.000000 4 C 3.599844 2.596130 1.577049 0.000000 5 C 3.706914 2.827415 2.596130 1.510271 0.000000 6 C 4.247587 3.706914 3.599844 2.502044 1.315871 7 H 1.073355 2.091400 3.484449 4.494481 4.338490 8 H 2.069247 1.075787 2.206148 2.973478 2.878016 9 H 3.871248 2.878016 2.973478 2.206148 1.075787 10 H 4.549491 4.169847 3.854628 2.757215 2.092566 11 H 4.780998 4.338490 4.494481 3.484449 2.091400 12 H 1.074681 2.092566 2.757215 3.854628 4.169847 13 H 3.203782 2.124834 1.085156 2.183278 3.309035 14 H 2.608529 2.123623 1.083143 2.180337 3.305963 15 H 4.055678 3.305963 2.180337 1.083143 2.123623 16 H 4.464428 3.309035 2.183278 1.085156 2.124834 6 7 8 9 10 6 C 0.000000 7 H 4.780998 0.000000 8 H 3.871248 2.411584 0.000000 9 H 2.069247 4.323699 2.520202 0.000000 10 H 1.074681 5.180841 4.564503 3.039633 0.000000 11 H 1.073355 5.110160 4.323699 2.411584 1.824701 12 H 4.549491 1.824701 3.039633 4.564503 4.600949 13 H 4.464429 4.102234 2.510431 3.469566 4.788123 14 H 4.055678 3.678587 3.063763 3.886996 4.036680 15 H 2.608529 5.013438 3.886996 3.063763 2.418344 16 H 3.203782 5.334634 3.469565 2.510431 3.529166 11 12 13 14 15 11 H 0.000000 12 H 5.180841 0.000000 13 H 5.334634 3.529166 0.000000 14 H 5.013438 2.418344 1.743658 0.000000 15 H 3.678587 4.036680 2.864900 2.270489 0.000000 16 H 4.102234 4.788123 2.275858 2.864900 1.743658 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5202911 2.2862444 1.8228494 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17027 -11.16965 -11.16877 -11.16839 -11.15401 Alpha occ. eigenvalues -- -11.15399 -1.09488 -1.04762 -0.97345 -0.86745 Alpha occ. eigenvalues -- -0.77395 -0.73352 -0.65980 -0.62247 -0.60842 Alpha occ. eigenvalues -- -0.58393 -0.56072 -0.52347 -0.49381 -0.48185 Alpha occ. eigenvalues -- -0.45670 -0.35953 -0.35630 Alpha virt. eigenvalues -- 0.18092 0.20792 0.27373 0.27744 0.31034 Alpha virt. eigenvalues -- 0.31442 0.33319 0.33539 0.35636 0.37998 Alpha virt. eigenvalues -- 0.41160 0.43270 0.45873 0.46654 0.58320 Alpha virt. eigenvalues -- 0.58891 0.63411 0.84212 0.92865 0.94561 Alpha virt. eigenvalues -- 0.95152 0.97933 1.01068 1.02260 1.08170 Alpha virt. eigenvalues -- 1.08319 1.09250 1.10226 1.12332 1.13235 Alpha virt. eigenvalues -- 1.17161 1.20483 1.26890 1.30973 1.32942 Alpha virt. eigenvalues -- 1.34801 1.35832 1.37640 1.40092 1.41732 Alpha virt. eigenvalues -- 1.42640 1.46247 1.59530 1.69065 1.69495 Alpha virt. eigenvalues -- 1.76722 1.92582 1.95781 2.14928 2.25504 Alpha virt. eigenvalues -- 2.65435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187929 0.548940 -0.080678 0.001234 0.000078 -0.000279 2 C 0.548940 5.266313 0.273402 -0.066238 -0.016522 0.000078 3 C -0.080678 0.273402 5.449933 0.219590 -0.066238 0.001234 4 C 0.001234 -0.066238 0.219590 5.449933 0.273402 -0.080678 5 C 0.000078 -0.016522 -0.066238 0.273402 5.266313 0.548940 6 C -0.000279 0.000078 0.001234 -0.080678 0.548940 5.187929 7 H 0.395934 -0.051075 0.002687 -0.000069 0.000017 0.000007 8 H -0.040925 0.399457 -0.040297 0.000131 0.000221 -0.000010 9 H -0.000010 0.000221 0.000131 -0.040297 0.399457 -0.040925 10 H -0.000009 0.000029 0.000013 -0.001809 -0.055099 0.400191 11 H 0.000007 0.000017 -0.000069 0.002687 -0.051075 0.395934 12 H 0.400191 -0.055099 -0.001809 0.000013 0.000029 -0.000009 13 H 0.001227 -0.049891 0.387063 -0.044976 0.002763 -0.000032 14 H 0.001106 -0.051179 0.394154 -0.038855 0.002677 0.000000 15 H 0.000000 0.002677 -0.038855 0.394154 -0.051179 0.001106 16 H -0.000032 0.002763 -0.044976 0.387063 -0.049891 0.001227 7 8 9 10 11 12 1 C 0.395934 -0.040925 -0.000010 -0.000009 0.000007 0.400191 2 C -0.051075 0.399457 0.000221 0.000029 0.000017 -0.055099 3 C 0.002687 -0.040297 0.000131 0.000013 -0.000069 -0.001809 4 C -0.000069 0.000131 -0.040297 -0.001809 0.002687 0.000013 5 C 0.000017 0.000221 0.399457 -0.055099 -0.051075 0.000029 6 C 0.000007 -0.000010 -0.040925 0.400191 0.395934 -0.000009 7 H 0.468128 -0.002069 -0.000002 0.000000 0.000000 -0.021811 8 H -0.002069 0.460228 0.000980 0.000001 -0.000002 0.002321 9 H -0.000002 0.000980 0.460228 0.002321 -0.002069 0.000001 10 H 0.000000 0.000001 0.002321 0.471031 -0.021811 0.000000 11 H 0.000000 -0.000002 -0.002069 -0.021811 0.468128 0.000000 12 H -0.021811 0.002321 0.000001 0.000000 0.000000 0.471031 13 H -0.000067 -0.000748 0.000056 -0.000001 0.000001 0.000063 14 H 0.000066 0.002234 -0.000009 -0.000005 0.000001 0.002441 15 H 0.000001 -0.000009 0.002234 0.002441 0.000066 -0.000005 16 H 0.000001 0.000056 -0.000748 0.000063 -0.000067 -0.000001 13 14 15 16 1 C 0.001227 0.001106 0.000000 -0.000032 2 C -0.049891 -0.051179 0.002677 0.002763 3 C 0.387063 0.394154 -0.038855 -0.044976 4 C -0.044976 -0.038855 0.394154 0.387063 5 C 0.002763 0.002677 -0.051179 -0.049891 6 C -0.000032 0.000000 0.001106 0.001227 7 H -0.000067 0.000066 0.000001 0.000001 8 H -0.000748 0.002234 -0.000009 0.000056 9 H 0.000056 -0.000009 0.002234 -0.000748 10 H -0.000001 -0.000005 0.002441 0.000063 11 H 0.000001 0.000001 0.000066 -0.000067 12 H 0.000063 0.002441 -0.000005 -0.000001 13 H 0.508362 -0.024084 0.001904 -0.003544 14 H -0.024084 0.491358 -0.004466 0.001904 15 H 0.001904 -0.004466 0.491358 -0.024084 16 H -0.003544 0.001904 -0.024084 0.508362 Mulliken charges: 1 1 C -0.414713 2 C -0.203893 3 C -0.455286 4 C -0.455286 5 C -0.203893 6 C -0.414713 7 H 0.208255 8 H 0.218431 9 H 0.218431 10 H 0.202643 11 H 0.208255 12 H 0.202643 13 H 0.221906 14 H 0.222658 15 H 0.222658 16 H 0.221906 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003816 2 C 0.014538 3 C -0.010722 4 C -0.010722 5 C 0.014538 6 C -0.003816 APT charges: 1 1 C -0.904001 2 C -0.451238 3 C -0.964578 4 C -0.964578 5 C -0.451238 6 C -0.904001 7 H 0.582247 8 H 0.400969 9 H 0.400969 10 H 0.421927 11 H 0.582247 12 H 0.421927 13 H 0.487201 14 H 0.427472 15 H 0.427472 16 H 0.487201 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100173 2 C -0.050269 3 C -0.049904 4 C -0.049904 5 C -0.050269 6 C 0.100173 Electronic spatial extent (au): = 723.8653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0535 Y= -0.3520 Z= 0.0000 Tot= 0.3560 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3287 YY= -38.2325 ZZ= -41.7801 XY= -0.2793 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4517 YY= 0.5479 ZZ= -2.9997 XY= -0.2793 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5045 YYY= -0.2277 ZZZ= 0.0000 XYY= -2.0348 XXY= 0.8134 XXZ= 0.0000 XZZ= 3.0589 YZZ= 7.7073 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.1770 YYYY= -260.5990 ZZZZ= -685.2099 XXXY= 5.9861 XXXZ= 0.0000 YYYX= 6.3141 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -60.6808 XXZZ= -115.8819 YYZZ= -134.9084 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.3320 N-N= 2.190731327367D+02 E-N=-9.764121288737D+02 KE= 2.312658100176D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 49.009 6.184 51.691 0.000 0.000 39.903 This type of calculation cannot be archived. WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 5 minutes 35.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 24 20:03:14 2015.