Entering Link 1 = C:\G09W\l1.exe PID= 3700. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 25-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\ss2310\3rdyearlab - Module2\Module 3\Cope rearrangement\Ch air and Boat file\laptoprun_chair_optimisation - Copy.chk --------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g guess=read --------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 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(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4/5=5,16=3/1; 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=1/2; 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; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; -------------- IRCcalc_ss2310 -------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.41247 -0.00008 0.27772 H 1.80412 -0.00025 1.27974 C 0.97722 1.20617 -0.25664 H 1.30105 2.12572 0.19869 H 0.82295 1.2781 -1.3173 C 0.97704 -1.20619 -0.25688 H 0.82295 -1.27807 -1.31758 H 1.3006 -2.1258 0.19848 C -1.41246 0.00002 -0.27771 H -1.80412 -0.00013 -1.27974 C -0.97714 1.20623 0.25664 H -1.30091 2.12581 -0.19869 H -0.82285 1.27816 1.31729 C -0.97713 -1.20612 0.25688 H -0.82303 -1.27803 1.31758 H -1.30076 -2.12571 -0.19848 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 = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412467 -0.000077 0.277716 2 1 0 1.804117 -0.000254 1.279744 3 6 0 0.977223 1.206168 -0.256643 4 1 0 1.301046 2.125722 0.198690 5 1 0 0.822947 1.278102 -1.317297 6 6 0 0.977039 -1.206187 -0.256879 7 1 0 0.822949 -1.278075 -1.317584 8 1 0 1.300598 -2.125800 0.198481 9 6 0 -1.412462 0.000019 -0.277713 10 1 0 -1.804118 -0.000131 -1.279739 11 6 0 -0.977138 1.206235 0.256642 12 1 0 -1.300910 2.125805 -0.198689 13 1 0 -0.822854 1.278160 1.317295 14 6 0 -0.977125 -1.206124 0.256878 15 1 0 -0.823033 -1.278030 1.317579 16 1 0 -1.300764 -2.125706 -0.198482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.389246 2.121248 0.000000 4 H 2.130183 2.437526 1.075997 0.000000 5 H 2.127285 3.056388 1.074226 1.801458 0.000000 6 C 1.389277 2.121213 2.412356 3.378483 2.705536 7 H 2.127390 3.056408 2.705709 3.756793 2.556177 8 H 2.130138 2.437336 3.378420 4.251522 3.756632 9 C 2.879014 3.573801 2.676908 3.479756 2.776921 10 H 3.573805 4.423835 3.199647 4.043148 2.921774 11 C 2.676909 3.199645 2.020640 2.457424 2.392228 12 H 3.479763 4.043153 2.457434 2.632125 2.545713 13 H 2.776918 2.921768 2.392225 2.545700 3.106402 14 C 2.676777 3.199326 3.146797 4.036663 3.448139 15 H 2.777037 2.921654 3.448237 4.165231 4.023137 16 H 3.479466 4.042646 4.036582 5.000180 4.165070 6 7 8 9 10 6 C 0.000000 7 H 1.074247 0.000000 8 H 1.075979 1.801454 0.000000 9 C 2.676767 2.777034 3.479448 0.000000 10 H 3.199320 2.921653 4.042631 1.075849 0.000000 11 C 3.146791 3.448231 4.036572 1.389245 2.121246 12 H 4.036659 4.165226 5.000173 2.130178 2.437518 13 H 3.448133 4.023132 4.165061 2.127283 3.056386 14 C 2.020570 2.392566 2.457079 1.389275 2.121209 15 H 2.392559 3.106982 2.545762 2.127391 3.056406 16 H 2.457094 2.545786 2.631476 2.130131 2.437325 11 12 13 14 15 11 C 0.000000 12 H 1.075995 0.000000 13 H 1.074226 1.801457 0.000000 14 C 2.412359 3.378480 2.705541 0.000000 15 H 2.705717 3.756798 2.556190 1.074245 0.000000 16 H 3.378417 4.251511 3.756632 1.075977 1.801451 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5905957 4.0334855 2.4715682 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7566006340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ss2310\3rdyearlab - Module2\Module 3\Cope rearrangement\Chair and Boat file\laptoprun_chair_optimisation - Copy.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.619322447 A.U. after 1 cycles Convg = 0.3010D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D+01 3.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.07D-01 2.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-07 1.00D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.09D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 2.14D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03225 -0.95521 -0.87204 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65469 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52886 -0.50791 -0.50752 -0.50299 Alpha occ. eigenvalues -- -0.47902 -0.33708 -0.28107 Alpha virt. eigenvalues -- 0.14417 0.20672 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34106 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57357 0.87999 0.88841 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97943 0.98265 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12131 1.14693 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28952 1.29576 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40631 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45974 1.48853 1.61263 1.62744 1.67679 Alpha virt. eigenvalues -- 1.77714 1.95830 2.00062 2.28239 2.30800 Alpha virt. eigenvalues -- 2.75402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303703 0.407691 0.438489 -0.044479 -0.049732 0.438438 2 H 0.407691 0.468730 -0.042375 -0.002378 0.002274 -0.042382 3 C 0.438489 -0.042375 5.373063 0.387648 0.397083 -0.112844 4 H -0.044479 -0.002378 0.387648 0.471758 -0.024080 0.003385 5 H -0.049732 0.002274 0.397083 -0.024080 0.474393 0.000555 6 C 0.438438 -0.042382 -0.112844 0.003385 0.000555 5.373055 7 H -0.049715 0.002274 0.000554 -0.000042 0.001854 0.397077 8 H -0.044488 -0.002379 0.003386 -0.000062 -0.000042 0.387638 9 C -0.052663 0.000010 -0.055784 0.001082 -0.006385 -0.055802 10 H 0.000010 0.000004 0.000216 -0.000016 0.000398 0.000218 11 C -0.055785 0.000216 0.093284 -0.010538 -0.021000 -0.018449 12 H 0.001082 -0.000016 -0.010538 -0.000291 -0.000563 0.000187 13 H -0.006385 0.000398 -0.021000 -0.000563 0.000959 0.000461 14 C -0.055801 0.000218 -0.018448 0.000187 0.000461 0.093368 15 H -0.006381 0.000398 0.000460 -0.000011 -0.000005 -0.020982 16 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010552 7 8 9 10 11 12 1 C -0.049715 -0.044488 -0.052663 0.000010 -0.055785 0.001082 2 H 0.002274 -0.002379 0.000010 0.000004 0.000216 -0.000016 3 C 0.000554 0.003386 -0.055784 0.000216 0.093284 -0.010538 4 H -0.000042 -0.000062 0.001082 -0.000016 -0.010538 -0.000291 5 H 0.001854 -0.000042 -0.006385 0.000398 -0.021000 -0.000563 6 C 0.397077 0.387638 -0.055802 0.000218 -0.018449 0.000187 7 H 0.474380 -0.024080 -0.006381 0.000398 0.000460 -0.000011 8 H -0.024080 0.471768 0.001083 -0.000016 0.000187 0.000000 9 C -0.006381 0.001083 5.303702 0.407691 0.438488 -0.044480 10 H 0.000398 -0.000016 0.407691 0.468731 -0.042375 -0.002378 11 C 0.000460 0.000187 0.438488 -0.042375 5.373065 0.387648 12 H -0.000011 0.000000 -0.044480 -0.002378 0.387648 0.471758 13 H -0.000005 -0.000011 -0.049733 0.002274 0.397084 -0.024080 14 C -0.020982 -0.010553 0.438437 -0.042382 -0.112842 0.003385 15 H 0.000957 -0.000562 -0.049714 0.002274 0.000554 -0.000042 16 H -0.000562 -0.000292 -0.044489 -0.002379 0.003386 -0.000062 13 14 15 16 1 C -0.006385 -0.055801 -0.006381 0.001083 2 H 0.000398 0.000218 0.000398 -0.000016 3 C -0.021000 -0.018448 0.000460 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000959 0.000461 -0.000005 -0.000011 6 C 0.000461 0.093368 -0.020982 -0.010552 7 H -0.000005 -0.020982 0.000957 -0.000562 8 H -0.000011 -0.010553 -0.000562 -0.000292 9 C -0.049733 0.438437 -0.049714 -0.044489 10 H 0.002274 -0.042382 0.002274 -0.002379 11 C 0.397084 -0.112842 0.000554 0.003386 12 H -0.024080 0.003385 -0.000042 -0.000062 13 H 0.474393 0.000555 0.001854 -0.000042 14 C 0.000555 5.373055 0.397077 0.387639 15 H 0.001854 0.397077 0.474380 -0.024080 16 H -0.000042 0.387639 -0.024080 0.471768 Mulliken atomic charges: 1 1 C -0.225067 2 H 0.207333 3 C -0.433380 4 H 0.218401 5 H 0.223840 6 C -0.433372 7 H 0.223823 8 H 0.218422 9 C -0.225063 10 H 0.207334 11 C -0.433383 12 H 0.218401 13 H 0.223840 14 C -0.433374 15 H 0.223824 16 H 0.218422 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017734 3 C 0.008860 6 C 0.008874 9 C -0.017730 11 C 0.008857 14 C 0.008872 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212437 2 H 0.027447 3 C 0.084185 4 H 0.018017 5 H -0.009714 6 C 0.084220 7 H -0.009722 8 H 0.018009 9 C -0.212430 10 H 0.027445 11 C 0.084174 12 H 0.018017 13 H -0.009714 14 C 0.084215 15 H -0.009721 16 H 0.018009 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184991 2 H 0.000000 3 C 0.092487 4 H 0.000000 5 H 0.000000 6 C 0.092507 7 H 0.000000 8 H 0.000000 9 C -0.184984 10 H 0.000000 11 C 0.092478 12 H 0.000000 13 H 0.000000 14 C 0.092503 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3755 YY= -35.6415 ZZ= -36.8759 XY= 0.0003 XZ= 2.0247 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3228 ZZ= 2.0884 XY= 0.0003 XZ= 2.0247 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.0001 ZZZ= 0.0000 XYY= -0.0001 XXY= 0.0004 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0015 YYZ= 0.0001 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6691 YYYY= -308.2219 ZZZZ= -86.4986 XXXY= 0.0022 XXXZ= 13.2323 YYYX= 0.0007 YYYZ= -0.0005 ZZZX= 2.6538 ZZZY= -0.0001 XXYY= -111.4837 XXZZ= -73.4660 YYZZ= -68.8245 XXYZ= -0.0002 YYXZ= 4.0240 ZZXY= 0.0001 N-N= 2.317566006340D+02 E-N=-1.001853969023D+03 KE= 2.312266533623D+02 Exact polarizability: 64.158 0.000 70.944 5.799 0.000 49.767 Approx polarizability: 63.863 0.000 69.195 7.396 0.000 45.879 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004201 0.000003156 -0.000007441 2 1 0.000005727 0.000005376 -0.000001235 3 6 0.000005542 0.000000099 -0.000012397 4 1 -0.000011797 -0.000005514 0.000007757 5 1 0.000008754 -0.000003301 -0.000012142 6 6 -0.000028558 -0.000005349 0.000034116 7 1 -0.000011836 0.000013595 0.000007155 8 1 0.000012719 -0.000008688 0.000001075 9 6 0.000001975 0.000004672 0.000006388 10 1 -0.000005833 0.000005355 0.000001266 11 6 -0.000005454 -0.000000969 0.000013262 12 1 0.000012354 -0.000004168 -0.000008445 13 1 -0.000008837 -0.000003295 0.000012449 14 6 0.000029721 -0.000004870 -0.000033859 15 1 0.000011536 0.000014042 -0.000005968 16 1 -0.000011813 -0.000010143 -0.000001981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034116 RMS 0.000011995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412469 0.006865 0.277717 2 1 0 1.804132 0.002627 1.279740 3 6 0 1.000001 1.202680 -0.259860 4 1 0 1.300959 2.126835 0.200865 5 1 0 0.812406 1.275710 -1.314486 6 6 0 0.954261 -1.209675 -0.253655 7 1 0 0.833470 -1.280475 -1.320378 8 1 0 1.300705 -2.124687 0.196311 9 6 0 -1.412464 0.006960 -0.277714 10 1 0 -1.804133 0.002750 -1.279735 11 6 0 -0.999917 1.202748 0.259860 12 1 0 -1.300824 2.126918 -0.200864 13 1 0 -0.812313 1.275768 1.314485 14 6 0 -0.954348 -1.209613 0.253653 15 1 0 -0.833554 -1.280429 1.320373 16 1 0 -1.300870 -2.124593 -0.196313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075857 0.000000 3 C 1.374443 2.111190 0.000000 4 H 2.124291 2.435039 1.075595 0.000000 5 H 2.122535 3.055204 1.073667 1.805377 0.000000 6 C 1.404379 2.131491 2.412797 3.385127 2.706036 7 H 2.132226 3.057637 2.705270 3.760649 2.556279 8 H 2.136032 2.439820 3.371926 4.251524 3.752819 9 C 2.879019 3.573818 2.692592 3.476431 2.763091 10 H 3.573822 4.423855 3.216076 4.042958 2.909968 11 C 2.692593 3.216075 2.066344 2.480211 2.401750 12 H 3.476438 4.042963 2.480220 2.632615 2.535833 13 H 2.763088 2.909963 2.401747 2.535820 3.090502 14 C 2.661244 3.183016 3.146797 4.027540 3.428894 15 H 2.790855 2.933474 3.467692 4.173594 4.023122 16 H 3.482819 4.042875 4.045836 5.000190 4.156719 6 7 8 9 10 6 C 0.000000 7 H 1.075872 0.000000 8 H 1.076912 1.797595 0.000000 9 C 2.661235 2.790852 3.482802 0.000000 10 H 3.183011 2.933473 4.042860 1.075857 0.000000 11 C 3.146791 3.467687 4.045828 1.374442 2.111187 12 H 4.027537 4.173589 5.000185 2.124286 2.435030 13 H 3.428888 4.023118 4.156712 2.122534 3.055202 14 C 1.974880 2.383041 2.434320 1.404376 2.131487 15 H 2.383034 3.122904 2.555650 2.132226 3.057635 16 H 2.434334 2.555673 2.631035 2.136024 2.439809 11 12 13 14 15 11 C 0.000000 12 H 1.075593 0.000000 13 H 1.073667 1.805375 0.000000 14 C 2.412799 3.385125 2.706040 0.000000 15 H 2.705279 3.760653 2.556292 1.075870 0.000000 16 H 3.371923 4.251513 3.752819 1.076910 1.797591 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5905074 4.0326436 2.4712326 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7553900550 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.620550991 A.U. after 10 cycles Convg = 0.7777D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-01 2.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-09 6.11D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 3.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 2.11D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 61.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056839 0.003558177 0.000345551 2 1 0.000056252 0.000138859 -0.000016246 3 6 0.012556865 -0.001226363 -0.002204305 4 1 0.000047744 -0.000095487 0.000018649 5 1 -0.000483789 -0.000162967 0.000485678 6 6 -0.012710035 -0.002344256 0.001581449 7 1 0.000386772 -0.000053718 0.000259895 8 1 0.000008737 0.000184971 -0.000164869 9 6 -0.000058859 0.003559728 -0.000346594 10 1 -0.000056343 0.000138842 0.000016273 11 6 -0.012556919 -0.001226501 0.002205220 12 1 -0.000047196 -0.000094124 -0.000019340 13 1 0.000483691 -0.000162978 -0.000485374 14 6 0.012711112 -0.002344486 -0.001581232 15 1 -0.000387092 -0.000053221 -0.000258713 16 1 -0.000007779 0.000183524 0.000163959 ------------------------------------------------------------------- Cartesian Forces: Max 0.012711112 RMS 0.003803489 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 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 = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 0.31439 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412448 0.013385 0.278159 2 1 0 1.805826 0.005360 1.279452 3 6 0 1.022763 1.199996 -0.263244 4 1 0 1.303268 2.127705 0.202012 5 1 0 0.801164 1.273033 -1.310386 6 6 0 0.931304 -1.213547 -0.250239 7 1 0 0.841272 -1.282337 -1.321301 8 1 0 1.301271 -2.123355 0.193641 9 6 0 -1.412446 0.013482 -0.278157 10 1 0 -1.805826 0.005484 -1.279450 11 6 0 -1.022679 1.200066 0.263244 12 1 0 -1.303122 2.127793 -0.202012 13 1 0 -0.801074 1.273089 1.310385 14 6 0 -0.931390 -1.213485 0.250238 15 1 0 -0.841362 -1.282285 1.321300 16 1 0 -1.301420 -2.123265 -0.193646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075825 0.000000 3 C 1.361255 2.102440 0.000000 4 H 2.118505 2.432650 1.075076 0.000000 5 H 2.117511 3.053456 1.072822 1.808291 0.000000 6 C 1.419883 2.142540 2.415311 3.392175 2.706275 7 H 2.136214 3.058176 2.704515 3.763284 2.555707 8 H 2.141299 2.442332 3.366151 4.251068 3.748020 9 C 2.879152 3.575400 2.708926 3.474997 2.748097 10 H 3.575402 4.426286 3.234262 4.045369 2.898972 11 C 2.708925 3.234260 2.112112 2.504853 2.409987 12 H 3.474997 4.045369 2.504854 2.637519 2.527277 13 H 2.748095 2.898969 2.409986 2.527274 3.071744 14 C 2.645669 3.168156 3.147581 4.019897 3.408821 15 H 2.801172 2.944042 3.485320 4.180941 4.019118 16 H 3.486109 4.044260 4.055951 5.001169 4.147627 6 7 8 9 10 6 C 0.000000 7 H 1.077038 0.000000 8 H 1.077802 1.792753 0.000000 9 C 2.645666 2.801168 3.486105 0.000000 10 H 3.168153 2.944039 4.044257 1.075825 0.000000 11 C 3.147577 3.485314 4.055948 1.361255 2.102439 12 H 4.019893 4.180935 5.001166 2.118504 2.432648 13 H 3.408818 4.019114 4.147626 2.117511 3.053456 14 C 1.928758 2.369980 2.411605 1.419882 2.142538 15 H 2.369980 3.132825 2.563179 2.136214 3.058176 16 H 2.411607 2.563181 2.631349 2.141298 2.442329 11 12 13 14 15 11 C 0.000000 12 H 1.075076 0.000000 13 H 1.072822 1.808291 0.000000 14 C 2.415312 3.392176 2.706279 0.000000 15 H 2.704519 3.763288 2.555715 1.077038 0.000000 16 H 3.366152 4.251067 3.748023 1.077801 1.792753 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5882615 4.0304096 2.4694593 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7413793827 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.623974808 A.U. after 10 cycles Convg = 0.6448D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D+01 3.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.74D-01 2.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-09 8.18D-06. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-12 4.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-14 2.34D-08. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 60.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015289 0.005630593 0.000697259 2 1 0.000164611 0.000214449 -0.000035094 3 6 0.022691231 -0.001870718 -0.003941117 4 1 0.000349785 -0.000020681 -0.000004427 5 1 -0.000829888 -0.000255116 0.000672369 6 6 -0.022913688 -0.003818692 0.003361763 7 1 0.000529079 -0.000133983 0.000222521 8 1 -0.000088316 0.000253763 -0.000249476 9 6 -0.000015499 0.005630857 -0.000697552 10 1 -0.000164575 0.000214493 0.000035042 11 6 -0.022691509 -0.001869021 0.003941150 12 1 -0.000349636 -0.000020733 0.000004497 13 1 0.000829830 -0.000255219 -0.000672293 14 6 0.022913985 -0.003819691 -0.003361399 15 1 -0.000529124 -0.000133875 -0.000222650 16 1 0.000088426 0.000253574 0.000249407 ------------------------------------------------------------------- Cartesian Forces: Max 0.022913985 RMS 0.006828049 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 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 0.62867 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412387 0.018965 0.278848 2 1 0 1.808316 0.007524 1.279049 3 6 0 1.045701 1.198066 -0.266935 4 1 0 1.309106 2.128536 0.201905 5 1 0 0.790905 1.270432 -1.305805 6 6 0 0.908209 -1.217219 -0.246577 7 1 0 0.846539 -1.283998 -1.321004 8 1 0 1.300120 -2.121818 0.191311 9 6 0 -1.412385 0.019061 -0.278846 10 1 0 -1.808317 0.007649 -1.279047 11 6 0 -1.045617 1.198137 0.266935 12 1 0 -1.308959 2.128625 -0.201905 13 1 0 -0.790815 1.270488 1.305805 14 6 0 -0.908294 -1.217159 0.246576 15 1 0 -0.846629 -1.283945 1.321002 16 1 0 -1.300268 -2.121728 -0.191315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075776 0.000000 3 C 1.350043 2.095003 0.000000 4 H 2.113499 2.430667 1.074694 0.000000 5 H 2.112708 3.051480 1.072105 1.810542 0.000000 6 C 1.434718 2.153537 2.419281 3.399401 2.706314 7 H 2.139491 3.058319 2.703954 3.765449 2.555081 8 H 2.145511 2.444490 3.361003 4.250376 3.742728 9 C 2.879299 3.577721 2.726239 3.476711 2.734056 10 H 3.577722 4.429886 3.253749 4.050889 2.889860 11 C 2.726238 3.253747 2.158385 2.532704 2.418998 12 H 3.476710 4.050888 2.532704 2.649023 2.522800 13 H 2.734054 2.889858 2.418997 2.522798 3.053252 14 C 2.629564 3.153700 3.148825 4.014042 3.388993 15 H 2.808348 2.952692 3.501833 4.188628 4.013288 16 H 3.487423 4.044624 4.065750 5.002819 4.137856 6 7 8 9 10 6 C 0.000000 7 H 1.078265 0.000000 8 H 1.078720 1.787392 0.000000 9 C 2.629561 2.808344 3.487420 0.000000 10 H 3.153697 2.952689 4.044621 1.075776 0.000000 11 C 3.148822 3.501828 4.065747 1.350043 2.095002 12 H 4.014038 4.188621 5.002816 2.113498 2.430665 13 H 3.388991 4.013284 4.137855 2.112708 3.051480 14 C 1.882255 2.353978 2.387165 1.434718 2.153536 15 H 2.353978 3.137996 2.566470 2.139491 3.058319 16 H 2.387166 2.566471 2.628388 2.145510 2.444488 11 12 13 14 15 11 C 0.000000 12 H 1.074694 0.000000 13 H 1.072105 1.810542 0.000000 14 C 2.419282 3.399402 2.706317 0.000000 15 H 2.703958 3.765452 2.555088 1.078265 0.000000 16 H 3.361004 4.250375 3.742731 1.078720 1.787393 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5849169 4.0263790 2.4665805 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7190666757 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.628969562 A.U. after 11 cycles Convg = 0.3463D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D+01 2.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-01 2.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-05 1.70D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.10D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.47D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 59.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092623 0.006009167 0.001172521 2 1 0.000315876 0.000203208 -0.000059259 3 6 0.029240744 -0.001583093 -0.005333255 4 1 0.000880323 0.000032236 -0.000124536 5 1 -0.000920202 -0.000291508 0.000777037 6 6 -0.029382089 -0.004492568 0.004772829 7 1 0.000354288 -0.000150177 0.000301543 8 1 -0.000288233 0.000272399 -0.000261561 9 6 0.000092649 0.006009317 -0.001172724 10 1 -0.000315849 0.000203243 0.000059223 11 6 -0.029240956 -0.001581050 0.005333364 12 1 -0.000880255 0.000032321 0.000124561 13 1 0.000920150 -0.000291605 -0.000777015 14 6 0.029382138 -0.004494172 -0.004772763 15 1 -0.000354310 -0.000150086 -0.000301541 16 1 0.000288349 0.000272368 0.000261575 ------------------------------------------------------------------- Cartesian Forces: Max 0.029382138 RMS 0.008738525 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 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 0.94294 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412238 0.023437 0.279792 2 1 0 1.811783 0.008916 1.278462 3 6 0 1.068827 1.196904 -0.270980 4 1 0 1.319500 2.129347 0.200303 5 1 0 0.782442 1.268134 -1.301074 6 6 0 0.885132 -1.220542 -0.242597 7 1 0 0.848563 -1.285318 -1.319457 8 1 0 1.296857 -2.120263 0.189418 9 6 0 -1.412236 0.023534 -0.279791 10 1 0 -1.811784 0.009041 -1.278461 11 6 0 -1.068743 1.196978 0.270980 12 1 0 -1.319353 2.129437 -0.200304 13 1 0 -0.782353 1.268188 1.301074 14 6 0 -0.885217 -1.220483 0.242596 15 1 0 -0.848653 -1.285265 1.319456 16 1 0 -1.297004 -2.120174 -0.189423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075728 0.000000 3 C 1.341009 2.089036 0.000000 4 H 2.109449 2.429197 1.074427 0.000000 5 H 2.108329 3.049456 1.071533 1.812251 0.000000 6 C 1.448522 2.164225 2.424582 3.406845 2.706368 7 H 2.142001 3.058108 2.703563 3.767146 2.554374 8 H 2.148705 2.446338 3.356720 4.249684 3.737302 9 C 2.879373 3.580876 2.744549 3.482431 2.721886 10 H 3.580876 4.434872 3.274745 4.060466 2.883719 11 C 2.744548 3.274743 2.205205 2.564764 2.429672 12 H 3.482429 4.060465 2.564764 2.669088 2.524100 13 H 2.721884 2.883716 2.429671 2.524099 3.036405 14 C 2.612857 3.139785 3.150525 4.010477 3.370047 15 H 2.811624 2.958801 3.516729 4.196780 4.005932 16 H 3.486435 4.043794 4.075147 5.005638 4.128014 6 7 8 9 10 6 C 0.000000 7 H 1.079427 0.000000 8 H 1.079654 1.781799 0.000000 9 C 2.612855 2.811621 3.486433 0.000000 10 H 3.139784 2.958798 4.043792 1.075728 0.000000 11 C 3.150522 3.516724 4.075145 1.341009 2.089036 12 H 4.010474 4.196774 5.005636 2.109448 2.429195 13 H 3.370045 4.005929 4.128014 2.108329 3.049456 14 C 1.835632 2.334567 2.360907 1.448522 2.164224 15 H 2.334568 3.137579 2.564648 2.142002 3.058107 16 H 2.360907 2.564648 2.621381 2.148705 2.446336 11 12 13 14 15 11 C 0.000000 12 H 1.074427 0.000000 13 H 1.071533 1.812251 0.000000 14 C 2.424583 3.406845 2.706371 0.000000 15 H 2.703566 3.767149 2.554380 1.079427 0.000000 16 H 3.356720 4.249684 3.737305 1.079654 1.781799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5807127 4.0202026 2.4625679 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6861499563 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.634837046 A.U. after 11 cycles Convg = 0.3005D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-01 1.99D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-05 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.77D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-12 4.81D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-14 2.39D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 58.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000270622 0.005137005 0.001598028 2 1 0.000463414 0.000112334 -0.000087579 3 6 0.032431568 -0.000852699 -0.006266661 4 1 0.001563178 0.000067321 -0.000309492 5 1 -0.000772213 -0.000257890 0.000795971 6 6 -0.032034241 -0.004342901 0.005689579 7 1 0.000001492 -0.000125544 0.000400619 8 1 -0.000572508 0.000262070 -0.000218957 9 6 0.000270708 0.005137111 -0.001598197 10 1 -0.000463402 0.000112375 0.000087554 11 6 -0.032431723 -0.000850441 0.006266750 12 1 -0.001563132 0.000067450 0.000309516 13 1 0.000772172 -0.000257974 -0.000795956 14 6 0.032034222 -0.004344758 -0.005689536 15 1 -0.000001498 -0.000125488 -0.000400618 16 1 0.000572586 0.000262028 0.000218978 ------------------------------------------------------------------- Cartesian Forces: Max 0.032431723 RMS 0.009580694 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 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 1.25720 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411963 0.026784 0.280958 2 1 0 1.816228 0.009287 1.277643 3 6 0 1.092200 1.196400 -0.275362 4 1 0 1.335379 2.130086 0.197017 5 1 0 0.776366 1.266414 -1.296441 6 6 0 0.862404 -1.223378 -0.238363 7 1 0 0.847280 -1.286232 -1.316885 8 1 0 1.291244 -2.118821 0.188052 9 6 0 -1.411961 0.026881 -0.280957 10 1 0 -1.816228 0.009412 -1.277642 11 6 0 -1.092117 1.196475 0.275362 12 1 0 -1.335232 2.130178 -0.197017 13 1 0 -0.776277 1.266468 1.296441 14 6 0 -0.862490 -1.223320 0.238362 15 1 0 -0.847370 -1.286178 1.316883 16 1 0 -1.291390 -2.118733 -0.188056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.334070 2.084533 0.000000 4 H 2.106370 2.428324 1.074266 0.000000 5 H 2.104484 3.047555 1.071100 1.813516 0.000000 6 C 1.461032 2.174285 2.430946 3.414525 2.706658 7 H 2.143823 3.057581 2.703372 3.768471 2.553713 8 H 2.151006 2.447787 3.353366 4.249147 3.732109 9 C 2.879287 3.584794 2.763807 3.492823 2.712274 10 H 3.584795 4.441196 3.297342 4.074863 2.881311 11 C 2.763806 3.297340 2.252673 2.602019 2.442680 12 H 3.492822 4.074862 2.602019 2.699523 2.532521 13 H 2.712272 2.881309 2.442679 2.532521 3.022207 14 C 2.595710 3.126492 3.152740 4.009697 3.352648 15 H 2.810979 2.962183 3.529926 4.205872 3.997713 16 H 3.483007 4.041538 4.084022 5.010056 4.118659 6 7 8 9 10 6 C 0.000000 7 H 1.080457 0.000000 8 H 1.080534 1.776272 0.000000 9 C 2.595708 2.810976 3.483005 0.000000 10 H 3.126491 2.962180 4.041537 1.075694 0.000000 11 C 3.152737 3.529921 4.084020 1.334070 2.084533 12 H 4.009694 4.205867 5.010054 2.106369 2.428323 13 H 3.352646 3.997710 4.118659 2.104484 3.047555 14 C 1.789561 2.312156 2.333028 1.461031 2.174285 15 H 2.312156 3.131864 2.557582 2.143824 3.057581 16 H 2.333029 2.557581 2.609876 2.151006 2.447785 11 12 13 14 15 11 C 0.000000 12 H 1.074266 0.000000 13 H 1.071100 1.813516 0.000000 14 C 2.430947 3.414526 2.706660 0.000000 15 H 2.703375 3.768473 2.553718 1.080457 0.000000 16 H 3.353367 4.249146 3.732112 1.080534 1.776272 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761275 4.0111574 2.4573488 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6404712989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.640989456 A.U. after 11 cycles Convg = 0.2395D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-01 1.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 7.95D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-12 4.41D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-14 2.31D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 57.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000476015 0.003718625 0.001858030 2 1 0.000581330 -0.000025332 -0.000119965 3 6 0.033100302 -0.000155261 -0.006696370 4 1 0.002273788 0.000071785 -0.000509847 5 1 -0.000469641 -0.000166170 0.000741357 6 6 -0.031430675 -0.003591624 0.006013846 7 1 -0.000372084 -0.000076442 0.000466897 8 1 -0.000842426 0.000224109 -0.000150538 9 6 0.000476081 0.003718692 -0.001858174 10 1 -0.000581333 -0.000025285 0.000119947 11 6 -0.033100401 -0.000152957 0.006696445 12 1 -0.002273756 0.000071959 0.000509869 13 1 0.000469613 -0.000166230 -0.000741345 14 6 0.031430650 -0.003593502 -0.006013817 15 1 0.000372088 -0.000076418 -0.000466895 16 1 0.000842479 0.000224052 0.000150562 ------------------------------------------------------------------- Cartesian Forces: Max 0.033100401 RMS 0.009580137 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= -0.0033130541 Current lowest Hessian eigenvalue = 0.0004404460 Pt 5 Step number 1 out of a maximum of 20 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 1.57143 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411555 0.029090 0.282284 2 1 0 1.821634 0.008441 1.276519 3 6 0 1.115971 1.196358 -0.280031 4 1 0 1.357497 2.130589 0.191957 5 1 0 0.773137 1.265546 -1.292100 6 6 0 0.840510 -1.225608 -0.234026 7 1 0 0.843060 -1.286665 -1.313617 8 1 0 1.283469 -2.117578 0.187184 9 6 0 -1.411553 0.029186 -0.282283 10 1 0 -1.821634 0.008567 -1.276518 11 6 0 -1.115887 1.196434 0.280031 12 1 0 -1.357349 2.130681 -0.191957 13 1 0 -0.773048 1.265599 1.292100 14 6 0 -0.840595 -1.225551 0.234025 15 1 0 -0.843150 -1.286611 1.313616 16 1 0 -1.283615 -2.117489 -0.187188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075683 0.000000 3 C 1.328941 2.081335 0.000000 4 H 2.104134 2.428005 1.074195 0.000000 5 H 2.101210 3.045892 1.070796 1.814442 0.000000 6 C 1.472051 2.183398 2.438014 3.422396 2.707380 7 H 2.145063 3.056748 2.703365 3.769485 2.553259 8 H 2.152587 2.448720 3.350898 4.248814 3.727498 9 C 2.879006 3.589400 2.784003 3.508338 2.705769 10 H 3.589401 4.448753 3.321650 4.094663 2.883241 11 C 2.784001 3.321648 2.301056 2.645379 2.458615 12 H 3.508336 4.094662 2.645379 2.741857 2.549067 13 H 2.705767 2.883238 2.458614 2.549067 3.011441 14 C 2.578495 3.114000 3.155638 4.012114 3.337477 15 H 2.806850 2.963040 3.541609 4.216422 3.989441 16 H 3.477377 4.037894 4.092459 5.016512 4.110473 6 7 8 9 10 6 C 0.000000 7 H 1.081319 0.000000 8 H 1.081314 1.771096 0.000000 9 C 2.578493 2.806848 3.477376 0.000000 10 H 3.113999 2.963038 4.037893 1.075683 0.000000 11 C 3.155635 3.541605 4.092457 1.328941 2.081335 12 H 4.012111 4.216417 5.016510 2.104134 2.428004 13 H 3.337475 3.989438 4.110473 2.101211 3.045892 14 C 1.745046 2.287712 2.304247 1.472051 2.183398 15 H 2.287712 3.121803 2.545950 2.145064 3.056748 16 H 2.304247 2.545949 2.594239 2.152587 2.448718 11 12 13 14 15 11 C 0.000000 12 H 1.074195 0.000000 13 H 1.070796 1.814442 0.000000 14 C 2.438015 3.422396 2.707382 0.000000 15 H 2.703367 3.769487 2.553263 1.081319 0.000000 16 H 3.350898 4.248813 3.727500 1.081314 1.771096 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5718174 3.9980622 2.4507327 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5773026925 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.646997005 A.U. after 11 cycles Convg = 0.1850D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-05 1.86D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-09 7.31D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-14 2.33D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 56.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000614482 0.002293249 0.001913806 2 1 0.000657434 -0.000173558 -0.000154284 3 6 0.032117910 0.000251215 -0.006660353 4 1 0.002897480 0.000032800 -0.000683283 5 1 -0.000105440 -0.000040637 0.000640054 6 6 -0.028296317 -0.002522996 0.005714149 7 1 -0.000643664 -0.000014631 0.000472763 8 1 -0.001007279 0.000174199 -0.000088566 9 6 0.000614507 0.002293287 -0.001913929 10 1 -0.000657449 -0.000173507 0.000154270 11 6 -0.032117972 0.000253450 0.006660416 12 1 -0.002897461 0.000033015 0.000683303 13 1 0.000105425 -0.000040668 -0.000640045 14 6 0.028296319 -0.002524716 -0.005714130 15 1 0.000643676 -0.000014633 -0.000472762 16 1 0.001007314 0.000174131 0.000088590 ------------------------------------------------------------------- Cartesian Forces: Max 0.032117972 RMS 0.008982510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.88564 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411075 0.030495 0.283700 2 1 0 1.827982 0.006252 1.275020 3 6 0 1.140397 1.196551 -0.284930 4 1 0 1.386445 2.130565 0.185140 5 1 0 0.773120 1.265768 -1.288184 6 6 0 0.820098 -1.227139 -0.229820 7 1 0 0.836660 -1.286510 -1.310067 8 1 0 1.274168 -2.116540 0.186652 9 6 0 -1.411073 0.030592 -0.283699 10 1 0 -1.827982 0.006378 -1.275019 11 6 0 -1.140314 1.196629 0.284931 12 1 0 -1.386297 2.130660 -0.185140 13 1 0 -0.773031 1.265821 1.288184 14 6 0 -0.820184 -1.227084 0.229819 15 1 0 -0.836750 -1.286456 1.310066 16 1 0 -1.274314 -2.116453 -0.186656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075693 0.000000 3 C 1.325252 2.079189 0.000000 4 H 2.102526 2.428065 1.074192 0.000000 5 H 2.098501 3.044525 1.070608 1.815138 0.000000 6 C 1.481418 2.191262 2.445383 3.430324 2.708677 7 H 2.145821 3.055590 2.703471 3.770187 2.553163 8 H 2.153583 2.448980 3.349158 4.248590 3.723735 9 C 2.878622 3.594673 2.805256 3.529279 2.702841 10 H 3.594674 4.457440 3.347845 4.120289 2.889978 11 C 2.805255 3.347843 2.350826 2.695683 2.478043 12 H 3.529277 4.120287 2.695682 2.797357 2.574457 13 H 2.702840 2.889975 2.478043 2.574457 3.004706 14 C 2.561820 3.102635 3.159564 4.018086 3.325246 15 H 2.800090 2.961945 3.552245 4.228958 3.982014 16 H 3.470149 4.033189 4.100790 5.025439 4.104238 6 7 8 9 10 6 C 0.000000 7 H 1.082004 0.000000 8 H 1.081972 1.766503 0.000000 9 C 2.561819 2.800088 3.470148 0.000000 10 H 3.102634 2.961943 4.033188 1.075693 0.000000 11 C 3.159562 3.552241 4.100789 1.325252 2.079189 12 H 4.018083 4.228954 5.025437 2.102526 2.428064 13 H 3.325245 3.982011 4.104238 2.098501 3.044525 14 C 1.703465 2.262722 2.275809 1.481418 2.191261 15 H 2.262723 3.108922 2.531220 2.145822 3.055590 16 H 2.275809 2.531219 2.575679 2.153583 2.448979 11 12 13 14 15 11 C 0.000000 12 H 1.074192 0.000000 13 H 1.070608 1.815138 0.000000 14 C 2.445384 3.430324 2.708678 0.000000 15 H 2.703473 3.770189 2.553167 1.082004 0.000000 16 H 3.349158 4.248589 3.723737 1.081972 1.766503 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5684990 3.9791692 2.4423366 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4851900605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.652571064 A.U. after 11 cycles Convg = 0.1611D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D+01 2.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.25D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-14 2.63D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 55.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000570072 0.001137158 0.001785002 2 1 0.000689832 -0.000302612 -0.000185010 3 6 0.030156026 0.000329356 -0.006251568 4 1 0.003349806 -0.000053817 -0.000802550 5 1 0.000250999 0.000091687 0.000518563 6 6 -0.023385134 -0.001383927 0.004849589 7 1 -0.000754470 0.000052500 0.000416528 8 1 -0.001017202 0.000129205 -0.000055301 9 6 0.000570060 0.001137183 -0.001785107 10 1 -0.000689857 -0.000302560 0.000185000 11 6 -0.030156075 0.000331455 0.006251621 12 1 -0.003349800 -0.000053574 0.000802568 13 1 -0.000251001 0.000091684 -0.000518557 14 6 0.023385176 -0.001385359 -0.004849577 15 1 0.000754488 0.000052485 -0.000416526 16 1 0.001017223 0.000129137 0.000055325 ------------------------------------------------------------------- Cartesian Forces: Max 0.030156075 RMS 0.008011177 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 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 2.19979 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410696 0.031153 0.285126 2 1 0 1.835252 0.002673 1.273106 3 6 0 1.165786 1.196758 -0.289993 4 1 0 1.422563 2.129626 0.176702 5 1 0 0.776658 1.267267 -1.284791 6 6 0 0.802003 -1.227902 -0.226063 7 1 0 0.829128 -1.285617 -1.306702 8 1 0 1.264380 -2.115641 0.186163 9 6 0 -1.410694 0.031250 -0.285125 10 1 0 -1.835253 0.002800 -1.273105 11 6 0 -1.165703 1.196838 0.289994 12 1 0 -1.422415 2.129724 -0.176702 13 1 0 -0.776569 1.267320 1.284791 14 6 0 -0.802089 -1.227848 0.226063 15 1 0 -0.829218 -1.285564 1.306701 16 1 0 -1.264526 -2.115554 -0.186166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075715 0.000000 3 C 1.322641 2.077812 0.000000 4 H 2.101306 2.428239 1.074236 0.000000 5 H 2.096335 3.043461 1.070521 1.815715 0.000000 6 C 1.488973 2.197595 2.452631 3.438068 2.710611 7 H 2.146164 3.054077 2.703557 3.770483 2.553517 8 H 2.154049 2.448386 3.347900 4.248223 3.720973 9 C 2.878442 3.600703 2.827841 3.555814 2.703993 10 H 3.600704 4.467191 3.376134 4.151951 2.901912 11 C 2.827839 3.376132 2.402546 2.753552 2.501534 12 H 3.555813 4.151949 2.753552 2.866845 2.609141 13 H 2.703991 2.901910 2.501534 2.609141 3.002544 14 C 2.546563 3.092902 3.165052 4.027920 3.316732 15 H 2.791876 2.959743 3.562498 4.243929 3.976382 16 H 3.462265 4.028025 4.109575 5.037229 4.100840 6 7 8 9 10 6 C 0.000000 7 H 1.082519 0.000000 8 H 1.082499 1.762677 0.000000 9 C 2.546562 2.791874 3.462264 0.000000 10 H 3.092902 2.959742 4.028024 1.075715 0.000000 11 C 3.165050 3.562495 4.109574 1.322641 2.077812 12 H 4.027918 4.243925 5.037228 2.101306 2.428238 13 H 3.316731 3.976379 4.100839 2.096335 3.043461 14 C 1.666592 2.239101 2.249458 1.488973 2.197595 15 H 2.239101 3.095155 2.515509 2.146165 3.054077 16 H 2.249458 2.515509 2.556169 2.154048 2.448385 11 12 13 14 15 11 C 0.000000 12 H 1.074236 0.000000 13 H 1.070521 1.815715 0.000000 14 C 2.452632 3.438068 2.710612 0.000000 15 H 2.703559 3.770485 2.553520 1.082519 0.000000 16 H 3.347900 4.248223 3.720975 1.082499 1.762677 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5668595 3.9522395 2.4315732 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3433013578 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.657546568 A.U. after 11 cycles Convg = 0.1699D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-05 1.91D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.47D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-14 2.66D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 55.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000246612 0.000336720 0.001520925 2 1 0.000683266 -0.000392917 -0.000204744 3 6 0.027670494 0.000172782 -0.005580294 4 1 0.003578358 -0.000179533 -0.000855469 5 1 0.000557908 0.000206816 0.000395432 6 6 -0.017557090 -0.000362412 0.003594004 7 1 -0.000709776 0.000119313 0.000314554 8 1 -0.000876350 0.000098659 -0.000058549 9 6 0.000246578 0.000336754 -0.001521013 10 1 -0.000683297 -0.000392866 0.000204737 11 6 -0.027670546 0.000174708 0.005580339 12 1 -0.003578367 -0.000179275 0.000855484 13 1 -0.000557899 0.000206840 -0.000395427 14 6 0.017557170 -0.000363484 -0.003593997 15 1 0.000709798 0.000119295 -0.000314552 16 1 0.000876363 0.000098600 0.000058570 ------------------------------------------------------------------- Cartesian Forces: Max 0.027670546 RMS 0.006882215 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 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 2.51385 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410740 0.031218 0.286473 2 1 0 1.843376 -0.002218 1.270814 3 6 0 1.192322 1.196795 -0.295117 4 1 0 1.465536 2.127354 0.166982 5 1 0 0.784068 1.270113 -1.282010 6 6 0 0.787131 -1.227867 -0.223105 7 1 0 0.821638 -1.283810 -1.303989 8 1 0 1.255393 -2.114765 0.185324 9 6 0 -1.410738 0.031315 -0.286472 10 1 0 -1.843377 -0.002090 -1.270813 11 6 0 -1.192238 1.196877 0.295117 12 1 0 -1.465388 2.127455 -0.166981 13 1 0 -0.783979 1.270167 1.282010 14 6 0 -0.787216 -1.227814 0.223104 15 1 0 -0.821728 -1.283756 1.303988 16 1 0 -1.255538 -2.114679 -0.185327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075742 0.000000 3 C 1.320804 2.076931 0.000000 4 H 2.100254 2.428227 1.074301 0.000000 5 H 2.094687 3.042675 1.070516 1.816270 0.000000 6 C 1.494608 2.202196 2.459340 3.445274 2.713153 7 H 2.146137 3.052218 2.703447 3.770199 2.554294 8 H 2.153975 2.446809 3.346824 4.247361 3.719223 9 C 2.879063 3.607703 2.852076 3.587750 2.709777 10 H 3.607704 4.477948 3.406579 4.189355 2.919263 11 C 2.852075 3.406577 2.456522 2.818860 2.529522 12 H 3.587749 4.189353 2.818859 2.949889 2.652994 13 H 2.709775 2.919261 2.529521 2.652994 3.005490 14 C 2.533809 3.085417 3.172672 4.041682 3.312694 15 H 2.783596 2.957401 3.573047 4.261459 3.973438 16 H 3.454925 4.023197 4.119458 5.052050 4.101162 6 7 8 9 10 6 C 0.000000 7 H 1.082881 0.000000 8 H 1.082900 1.759739 0.000000 9 C 2.533808 2.783594 3.454925 0.000000 10 H 3.085417 2.957400 4.023196 1.075742 0.000000 11 C 3.172671 3.573044 4.119457 1.320804 2.076931 12 H 4.041680 4.261455 5.052049 2.100254 2.428226 13 H 3.312692 3.973436 4.101161 2.094688 3.042675 14 C 1.636358 2.218909 2.227186 1.494608 2.202195 15 H 2.218910 3.082563 2.501282 2.146138 3.052218 16 H 2.227186 2.501282 2.538140 2.153975 2.446808 11 12 13 14 15 11 C 0.000000 12 H 1.074301 0.000000 13 H 1.070516 1.816270 0.000000 14 C 2.459340 3.445274 2.713153 0.000000 15 H 2.703449 3.770200 2.554296 1.082881 0.000000 16 H 3.346825 4.247361 3.719224 1.082900 1.759739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5674636 3.9151520 2.4178115 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1246870265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.661877690 A.U. after 11 cycles Convg = 0.1848D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-14 2.50D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000377563 -0.000129779 0.001182459 2 1 0.000647391 -0.000436176 -0.000207321 3 6 0.024970376 -0.000080779 -0.004758055 4 1 0.003566031 -0.000320944 -0.000842365 5 1 0.000793316 0.000286655 0.000281640 6 6 -0.011855285 0.000418397 0.002233868 7 1 -0.000565539 0.000179265 0.000195661 8 1 -0.000642865 0.000082670 -0.000091737 9 6 -0.000377603 -0.000129711 -0.001182531 10 1 -0.000647424 -0.000436129 0.000207315 11 6 -0.024970438 -0.000079041 0.004758093 12 1 -0.003566053 -0.000320690 0.000842378 13 1 -0.000793300 0.000286699 -0.000281636 14 6 0.011855393 0.000417684 -0.002233864 15 1 0.000565564 0.000179252 -0.000195660 16 1 0.000642874 0.000082627 0.000091756 ------------------------------------------------------------------- Cartesian Forces: Max 0.024970438 RMS 0.005806712 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 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 = 0.31394 NET REACTION COORDINATE UP TO THIS POINT = 2.82779 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411645 0.030848 0.287642 2 1 0 1.852187 -0.008160 1.268292 3 6 0 1.219862 1.196542 -0.300131 4 1 0 1.513854 2.123482 0.156589 5 1 0 0.795452 1.274173 -1.279921 6 6 0 0.776031 -1.227080 -0.221190 7 1 0 0.815152 -1.280963 -1.302264 8 1 0 1.248295 -2.113818 0.183744 9 6 0 -1.411643 0.030945 -0.287642 10 1 0 -1.852188 -0.008032 -1.268291 11 6 0 -1.219779 1.196625 0.300132 12 1 0 -1.513707 2.123586 -0.156588 13 1 0 -0.795363 1.274227 1.279921 14 6 0 -0.776116 -1.227028 0.221189 15 1 0 -0.815241 -1.280910 1.302263 16 1 0 -1.248441 -2.113732 -0.183747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075766 0.000000 3 C 1.319507 2.076317 0.000000 4 H 2.099223 2.427807 1.074357 0.000000 5 H 2.093515 3.042114 1.070579 1.816862 0.000000 6 C 1.498433 2.205093 2.465190 3.451575 2.716166 7 H 2.145799 3.050119 2.702978 3.769175 2.555310 8 H 2.153386 2.444325 3.345657 4.245700 3.718314 9 C 2.881303 3.615943 2.878123 3.624167 2.720570 10 H 3.615943 4.489616 3.438870 4.231297 2.941800 11 C 2.878122 3.438868 2.512403 2.890055 2.561979 12 H 3.624165 4.231296 2.890055 3.043716 2.704735 13 H 2.720568 2.941797 2.561979 2.704735 3.013882 14 C 2.524473 3.080590 3.182671 4.058824 3.313482 15 H 2.776542 2.955709 3.584282 4.281020 3.973720 16 H 3.449273 4.019420 4.130857 5.069525 4.105727 6 7 8 9 10 6 C 0.000000 7 H 1.083122 0.000000 8 H 1.083194 1.757691 0.000000 9 C 2.524472 2.776540 3.449273 0.000000 10 H 3.080590 2.955708 4.019420 1.075766 0.000000 11 C 3.182669 3.584280 4.130856 1.319507 2.076317 12 H 4.058822 4.281017 5.069523 2.099223 2.427807 13 H 3.313480 3.973718 4.105727 2.093515 3.042114 14 C 1.613957 2.203622 2.210438 1.498433 2.205093 15 H 2.203622 3.072741 2.490583 2.145799 3.050119 16 H 2.210438 2.490582 2.523636 2.153386 2.444324 11 12 13 14 15 11 C 0.000000 12 H 1.074357 0.000000 13 H 1.070579 1.816862 0.000000 14 C 2.465190 3.451575 2.716166 0.000000 15 H 2.702979 3.769176 2.555312 1.083122 0.000000 16 H 3.345658 4.245700 3.718315 1.083194 1.757691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5706122 3.8671986 2.4007661 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8098281611 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.665619440 A.U. after 11 cycles Convg = 0.1818D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-05 1.68D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 2.29D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001198020 -0.000349375 0.000833465 2 1 0.000595394 -0.000437233 -0.000191720 3 6 0.022280767 -0.000316242 -0.003897577 4 1 0.003344567 -0.000441938 -0.000773762 5 1 0.000948392 0.000322823 0.000184450 6 6 -0.007272447 0.000921067 0.001074590 7 1 -0.000400889 0.000225218 0.000091340 8 1 -0.000405992 0.000074906 -0.000138105 9 6 -0.001198057 -0.000349259 -0.000833523 10 1 -0.000595425 -0.000437190 0.000191716 11 6 -0.022280838 -0.000314691 0.003897608 12 1 -0.003344600 -0.000441701 0.000773773 13 1 -0.000948373 0.000322881 -0.000184447 14 6 0.007272570 0.000920644 -0.001074589 15 1 0.000400915 0.000225211 -0.000091339 16 1 0.000405998 0.000074879 0.000138120 ------------------------------------------------------------------- Cartesian Forces: Max 0.022280838 RMS 0.004928145 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 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 = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 3.14173 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413796 0.030187 0.288560 2 1 0 1.861453 -0.014786 1.265752 3 6 0 1.248005 1.195965 -0.304846 4 1 0 1.565039 2.118059 0.146282 5 1 0 0.810515 1.279083 -1.278544 6 6 0 0.768418 -1.225657 -0.220321 7 1 0 0.809997 -1.277089 -1.301584 8 1 0 1.243390 -2.112777 0.181182 9 6 0 -1.413794 0.030284 -0.288560 10 1 0 -1.861455 -0.014658 -1.265751 11 6 0 -1.247922 1.196050 0.304847 12 1 0 -1.564892 2.118166 -0.146281 13 1 0 -0.810426 1.279138 1.278544 14 6 0 -0.768503 -1.225604 0.220320 15 1 0 -0.810086 -1.277036 1.301583 16 1 0 -1.243535 -2.112691 -0.181184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075790 0.000000 3 C 1.318581 2.075816 0.000000 4 H 2.098172 2.426953 1.074376 0.000000 5 H 2.092726 3.041711 1.070698 1.817502 0.000000 6 C 1.500872 2.206659 2.470101 3.456796 2.719435 7 H 2.145251 3.047979 2.702098 3.767417 2.556276 8 H 2.152409 2.441282 3.344251 4.243188 3.717915 9 C 2.885885 3.625626 2.905899 3.663514 2.736260 10 H 3.625626 4.502061 3.472418 4.275884 2.968730 11 C 2.905898 3.472417 2.569314 2.964455 2.598304 12 H 3.663513 4.275882 2.964455 3.143575 2.762000 13 H 2.736258 2.968728 2.598304 2.762000 3.027565 14 C 2.518749 3.078259 3.194699 4.078111 3.318637 15 H 2.771407 2.954941 3.596121 4.301466 3.977078 16 H 3.445867 4.016937 4.143703 5.088671 4.114299 6 7 8 9 10 6 C 0.000000 7 H 1.083284 0.000000 8 H 1.083413 1.756358 0.000000 9 C 2.518749 2.771406 3.445866 0.000000 10 H 3.078259 2.954941 4.016937 1.075790 0.000000 11 C 3.194698 3.596118 4.143702 1.318581 2.075816 12 H 4.078109 4.301463 5.088670 2.098172 2.426953 13 H 3.318636 3.977075 4.114298 2.092726 3.041711 14 C 1.598841 2.193286 2.199163 1.500872 2.206659 15 H 2.193286 3.066128 2.484054 2.145251 3.047979 16 H 2.199163 2.484053 2.513186 2.152409 2.441282 11 12 13 14 15 11 C 0.000000 12 H 1.074376 0.000000 13 H 1.070698 1.817502 0.000000 14 C 2.470101 3.456796 2.719436 0.000000 15 H 2.702099 3.767418 2.556278 1.083284 0.000000 16 H 3.344251 4.243188 3.717916 1.083413 1.756359 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762652 3.8099161 2.3807873 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4014441586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.668871696 A.U. after 10 cycles Convg = 0.9556D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 7.78D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-14 2.08D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002012169 -0.000435384 0.000526178 2 1 0.000539120 -0.000412337 -0.000164094 3 6 0.019750236 -0.000484377 -0.003096490 4 1 0.002993293 -0.000511701 -0.000668343 5 1 0.001027139 0.000320419 0.000109296 6 6 -0.004238094 0.001200432 0.000272198 7 1 -0.000275334 0.000253674 0.000019118 8 1 -0.000234079 0.000068472 -0.000180842 9 6 -0.002012200 -0.000435218 -0.000526223 10 1 -0.000539149 -0.000412298 0.000164090 11 6 -0.019750314 -0.000483003 0.003096514 12 1 -0.002993333 -0.000511491 0.000668351 13 1 -0.001027119 0.000320485 -0.000109294 14 6 0.004238221 0.001200199 -0.000272197 15 1 0.000275359 0.000253671 -0.000019117 16 1 0.000234084 0.000068457 0.000180854 ------------------------------------------------------------------- Cartesian Forces: Max 0.019750314 RMS 0.004259529 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 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 3.45579 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417360 0.029323 0.289202 2 1 0 1.870985 -0.021818 1.263363 3 6 0 1.276383 1.195090 -0.309131 4 1 0 1.616775 2.111401 0.136677 5 1 0 0.828682 1.284417 -1.277805 6 6 0 0.763343 -1.223710 -0.220306 7 1 0 0.805843 -1.272294 -1.301781 8 1 0 1.240150 -2.111693 0.177577 9 6 0 -1.417358 0.029420 -0.289202 10 1 0 -1.870988 -0.021689 -1.263362 11 6 0 -1.276300 1.195178 0.309131 12 1 0 -1.616629 2.111512 -0.136676 13 1 0 -0.828593 1.284473 1.277805 14 6 0 -0.763428 -1.223659 0.220305 15 1 0 -0.805931 -1.272241 1.301780 16 1 0 -1.240295 -2.111608 -0.177579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.317911 2.075368 0.000000 4 H 2.097160 2.425833 1.074354 0.000000 5 H 2.092203 3.041411 1.070862 1.818173 0.000000 6 C 1.502474 2.207417 2.474206 3.461033 2.722733 7 H 2.144618 3.046011 2.700879 3.765124 2.556925 8 H 2.151235 2.438127 3.342606 4.240052 3.717661 9 C 2.893126 3.636796 2.935204 3.704319 2.756275 10 H 3.636797 4.515164 3.506715 4.321420 2.999057 11 C 2.935203 3.506714 2.626487 3.039587 2.637665 12 H 3.704318 4.321419 3.039586 3.244938 2.822376 13 H 2.756273 2.999054 2.637665 2.822376 3.045932 14 C 2.516057 3.077747 3.208033 4.098168 3.327099 15 H 2.768105 2.954812 3.608155 4.321574 3.982803 16 H 3.444503 4.015421 4.157550 5.108367 4.126033 6 7 8 9 10 6 C 0.000000 7 H 1.083400 0.000000 8 H 1.083591 1.755481 0.000000 9 C 2.516057 2.768104 3.444502 0.000000 10 H 3.077747 2.954812 4.015421 1.075816 0.000000 11 C 3.208031 3.608154 4.157550 1.317911 2.075368 12 H 4.098166 4.321572 5.108366 2.097160 2.425833 13 H 3.327098 3.982801 4.126032 2.092203 3.041411 14 C 1.589078 2.186715 2.191975 1.502474 2.207417 15 H 2.186715 3.062082 2.480920 2.144618 3.046011 16 H 2.191975 2.480919 2.505742 2.151235 2.438126 11 12 13 14 15 11 C 0.000000 12 H 1.074354 0.000000 13 H 1.070862 1.818172 0.000000 14 C 2.474206 3.461033 2.722733 0.000000 15 H 2.700880 3.765125 2.556926 1.083400 0.000000 16 H 3.342606 4.240052 3.717662 1.083591 1.755481 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5842057 3.7461637 2.3586524 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9218426331 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.671722542 A.U. after 10 cycles Convg = 0.8824D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-03 2.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.88D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-07 1.15D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.68D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-12 3.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-14 1.92D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002641238 -0.000473361 0.000285096 2 1 0.000483753 -0.000378996 -0.000133642 3 6 0.017442720 -0.000592373 -0.002407385 4 1 0.002599902 -0.000526958 -0.000548490 5 1 0.001044908 0.000294076 0.000057274 6 6 -0.002510497 0.001348555 -0.000213264 7 1 -0.000203831 0.000267497 -0.000023520 8 1 -0.000139763 0.000060778 -0.000212573 9 6 -0.002641266 -0.000473156 -0.000285130 10 1 -0.000483779 -0.000378962 0.000133639 11 6 -0.017442799 -0.000591159 0.002407403 12 1 -0.002599943 -0.000526777 0.000548497 13 1 -0.001044890 0.000294146 -0.000057273 14 6 0.002510623 0.001348427 0.000213265 15 1 0.000203855 0.000267495 0.000023521 16 1 0.000139767 0.000060770 0.000212582 ------------------------------------------------------------------- Cartesian Forces: Max 0.017442799 RMS 0.003735757 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 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 3.76998 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422271 0.028279 0.289584 2 1 0 1.880640 -0.029153 1.261208 3 6 0 1.304794 1.193953 -0.312930 4 1 0 1.667632 2.103867 0.128132 5 1 0 0.849356 1.289852 -1.277578 6 6 0 0.759812 -1.221302 -0.220945 7 1 0 0.802110 -1.266662 -1.302661 8 1 0 1.237790 -2.110626 0.172939 9 6 0 -1.422269 0.028377 -0.289583 10 1 0 -1.880643 -0.029023 -1.261207 11 6 0 -1.304711 1.194043 0.312931 12 1 0 -1.667486 2.103982 -0.128130 13 1 0 -0.849266 1.289910 1.277579 14 6 0 -0.759896 -1.221251 0.220944 15 1 0 -0.802197 -1.266609 1.302660 16 1 0 -1.237936 -2.110541 -0.172941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.317429 2.074970 0.000000 4 H 2.096266 2.424667 1.074304 0.000000 5 H 2.091840 3.041177 1.071058 1.818850 0.000000 6 C 1.503644 2.207771 2.477686 3.464497 2.725874 7 H 2.143996 3.044352 2.699424 3.762547 2.557074 8 H 2.150013 2.435183 3.340779 4.236593 3.717275 9 C 2.902902 3.649311 2.965802 3.745615 2.779880 10 H 3.649312 4.528778 3.541456 4.366891 3.031929 11 C 2.965801 3.541454 2.683508 3.113960 2.679347 12 H 3.745613 4.366889 3.113960 3.344948 2.884186 13 H 2.779878 3.031927 2.679346 2.884185 3.068247 14 C 2.515530 3.078259 3.221983 4.117998 3.337798 15 H 2.766102 2.954764 3.619933 4.340470 3.990082 16 H 3.444587 4.014284 4.171901 5.127787 4.140010 6 7 8 9 10 6 C 0.000000 7 H 1.083492 0.000000 8 H 1.083746 1.754847 0.000000 9 C 2.515529 2.766101 3.444587 0.000000 10 H 3.078259 2.954764 4.014284 1.075851 0.000000 11 C 3.221982 3.619931 4.171900 1.317429 2.074970 12 H 4.117997 4.340468 5.127786 2.096266 2.424667 13 H 3.337797 3.990080 4.140009 2.091840 3.041177 14 C 1.582649 2.182498 2.187246 1.503644 2.207771 15 H 2.182498 3.059657 2.479957 2.143996 3.044352 16 H 2.187246 2.479957 2.499771 2.150013 2.435182 11 12 13 14 15 11 C 0.000000 12 H 1.074304 0.000000 13 H 1.071058 1.818850 0.000000 14 C 2.477686 3.464497 2.725874 0.000000 15 H 2.699425 3.762548 2.557075 1.083492 0.000000 16 H 3.340780 4.236593 3.717276 1.083746 1.754847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5942639 3.6786824 2.3351721 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3983621220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.674232896 A.U. after 10 cycles Convg = 0.8189D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-01 1.81D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 7.49D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.89D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003011431 -0.000499935 0.000109368 2 1 0.000428926 -0.000346964 -0.000106305 3 6 0.015366363 -0.000661436 -0.001838634 4 1 0.002223040 -0.000506100 -0.000432393 5 1 0.001021115 0.000258279 0.000024386 6 6 -0.001602644 0.001429524 -0.000501590 7 1 -0.000172250 0.000272855 -0.000047687 8 1 -0.000098680 0.000053044 -0.000234917 9 6 -0.003011458 -0.000499708 -0.000109393 10 1 -0.000428949 -0.000346934 0.000106303 11 6 -0.015366441 -0.000660366 0.001838648 12 1 -0.002223080 -0.000505946 0.000432398 13 1 -0.001021099 0.000258348 -0.000024385 14 6 0.001602768 0.001429448 0.000501590 15 1 0.000172274 0.000272853 0.000047687 16 1 0.000098684 0.000053038 0.000234924 ------------------------------------------------------------------- Cartesian Forces: Max 0.015366441 RMS 0.003298502 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 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.08425 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428319 0.027051 0.289735 2 1 0 1.890258 -0.036801 1.259312 3 6 0 1.333144 1.192577 -0.316236 4 1 0 1.716970 2.095721 0.120805 5 1 0 0.872056 1.295214 -1.277743 6 6 0 0.757125 -1.218451 -0.222129 7 1 0 0.798295 -1.260202 -1.304114 8 1 0 1.235730 -2.109604 0.167234 9 6 0 -1.428317 0.027149 -0.289735 10 1 0 -1.890261 -0.036671 -1.259311 11 6 0 -1.333062 1.192669 0.316237 12 1 0 -1.716825 2.095840 -0.120804 13 1 0 -0.871966 1.295273 1.277744 14 6 0 -0.757209 -1.218400 0.222128 15 1 0 -0.798383 -1.260149 1.304113 16 1 0 -1.235875 -2.109519 -0.167236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.317085 2.074632 0.000000 4 H 2.095532 2.423609 1.074242 0.000000 5 H 2.091567 3.040995 1.071276 1.819513 0.000000 6 C 1.504587 2.207930 2.480668 3.467369 2.728744 7 H 2.143433 3.043065 2.697794 3.759864 2.556617 8 H 2.148811 2.432602 3.338807 4.233026 3.716585 9 C 2.914817 3.662864 2.997432 3.786868 2.806398 10 H 3.662865 4.542663 3.576421 4.411795 3.066701 11 C 2.997431 3.576420 2.740197 3.186909 2.722836 12 H 3.786867 4.411794 3.186909 3.442285 2.946492 13 H 2.806396 3.066699 2.722835 2.946492 3.093886 14 C 2.516396 3.079124 3.236082 4.137055 3.349981 15 H 2.764787 2.954213 3.631089 4.357647 3.998278 16 H 3.445531 4.012967 4.186395 5.146485 4.155575 6 7 8 9 10 6 C 0.000000 7 H 1.083572 0.000000 8 H 1.083891 1.754337 0.000000 9 C 2.516396 2.764786 3.445530 0.000000 10 H 3.079124 2.954213 4.012967 1.075892 0.000000 11 C 3.236081 3.631088 4.186394 1.317085 2.074632 12 H 4.137054 4.357645 5.146484 2.095532 2.423609 13 H 3.349980 3.998277 4.155575 2.091568 3.040995 14 C 1.578155 2.179623 2.183819 1.504587 2.207930 15 H 2.179624 3.058142 2.480258 2.143433 3.043065 16 H 2.183819 2.480258 2.494133 2.148811 2.432601 11 12 13 14 15 11 C 0.000000 12 H 1.074242 0.000000 13 H 1.071276 1.819513 0.000000 14 C 2.480668 3.467369 2.728744 0.000000 15 H 2.697795 3.759865 2.556617 1.083572 0.000000 16 H 3.338808 4.233026 3.716585 1.083891 1.754337 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6063585 3.6095147 2.3110011 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8538065987 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.676446178 A.U. after 10 cycles Convg = 0.7650D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.23D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 1.90D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003137822 -0.000520724 -0.000013565 2 1 0.000372939 -0.000318463 -0.000083500 3 6 0.013509360 -0.000704434 -0.001378001 4 1 0.001888129 -0.000468671 -0.000329547 5 1 0.000972895 0.000222055 0.000004724 6 6 -0.001127706 0.001467929 -0.000690167 7 1 -0.000162434 0.000274723 -0.000062320 8 1 -0.000083145 0.000046916 -0.000252223 9 6 -0.003137849 -0.000520492 0.000013546 10 1 -0.000372960 -0.000318436 0.000083499 11 6 -0.013509437 -0.000703493 0.001378011 12 1 -0.001888165 -0.000468540 0.000329551 13 1 -0.000972882 0.000222122 -0.000004723 14 6 0.001127827 0.001467877 0.000690168 15 1 0.000162457 0.000274718 0.000062320 16 1 0.000083148 0.000046911 0.000252227 ------------------------------------------------------------------- Cartesian Forces: Max 0.013509437 RMS 0.002917144 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 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 4.39856 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435238 0.025625 0.289686 2 1 0 1.899624 -0.044796 1.257690 3 6 0 1.361390 1.190975 -0.319060 4 1 0 1.764605 2.087120 0.114759 5 1 0 0.896456 1.300435 -1.278215 6 6 0 0.754876 -1.215169 -0.223835 7 1 0 0.794053 -1.252852 -1.306115 8 1 0 1.233680 -2.108625 0.160356 9 6 0 -1.435236 0.025724 -0.289686 10 1 0 -1.899628 -0.044665 -1.257689 11 6 0 -1.361307 1.191069 0.319061 12 1 0 -1.764460 2.087242 -0.114758 13 1 0 -0.896365 1.300496 1.278216 14 6 0 -0.754960 -1.215117 0.223834 15 1 0 -0.794140 -1.252799 1.306114 16 1 0 -1.233825 -2.108540 -0.160358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075939 0.000000 3 C 1.316840 2.074359 0.000000 4 H 2.094957 2.422723 1.074177 0.000000 5 H 2.091350 3.040856 1.071505 1.820146 0.000000 6 C 1.505379 2.207971 2.483235 3.469771 2.731305 7 H 2.142943 3.042167 2.696005 3.757162 2.555492 8 H 2.147644 2.430435 3.336692 4.229449 3.715494 9 C 2.928360 3.677042 3.029817 3.827782 2.835290 10 H 3.677043 4.556473 3.611380 4.455864 3.102869 11 C 3.029816 3.611379 2.796475 3.258216 2.767805 12 H 3.827781 4.455862 3.258216 3.536521 3.008849 13 H 2.835288 3.102867 2.767804 3.008848 3.122426 14 C 2.518083 3.079825 3.250069 4.155102 3.363232 15 H 2.763624 2.952622 3.641364 4.372821 4.006979 16 H 3.446897 4.011035 4.200849 5.164285 4.172387 6 7 8 9 10 6 C 0.000000 7 H 1.083645 0.000000 8 H 1.084029 1.753897 0.000000 9 C 2.518083 2.763624 3.446897 0.000000 10 H 3.079826 2.952623 4.011035 1.075939 0.000000 11 C 3.250068 3.641363 4.200848 1.316840 2.074359 12 H 4.155101 4.372819 5.164284 2.094957 2.422723 13 H 3.363231 4.006977 4.172386 2.091350 3.040856 14 C 1.574805 2.177524 2.181072 1.505379 2.207971 15 H 2.177524 3.057139 2.481381 2.142943 3.042167 16 H 2.181072 2.481381 2.488260 2.147644 2.430435 11 12 13 14 15 11 C 0.000000 12 H 1.074177 0.000000 13 H 1.071505 1.820146 0.000000 14 C 2.483235 3.469771 2.731305 0.000000 15 H 2.696005 3.757163 2.555493 1.083645 0.000000 16 H 3.336692 4.229449 3.715495 1.084029 1.753897 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6204208 3.5400518 2.2866151 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3041946942 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.678397209 A.U. after 10 cycles Convg = 0.7203D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 9.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.91D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.92D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003075371 -0.000531783 -0.000098337 2 1 0.000315198 -0.000292506 -0.000064491 3 6 0.011855886 -0.000726870 -0.001008732 4 1 0.001600043 -0.000426446 -0.000242461 5 1 0.000912775 0.000189285 -0.000006760 6 6 -0.000866222 0.001469539 -0.000830668 7 1 -0.000162454 0.000275263 -0.000071860 8 1 -0.000076443 0.000042922 -0.000267290 9 6 -0.003075399 -0.000531558 0.000098324 10 1 -0.000315216 -0.000292484 0.000064490 11 6 -0.011855959 -0.000726044 0.001008739 12 1 -0.001600075 -0.000426336 0.000242463 13 1 -0.000912764 0.000189348 0.000006760 14 6 0.000866339 0.001469498 0.000830668 15 1 0.000162476 0.000275256 0.000071860 16 1 0.000076446 0.000042918 0.000267293 ------------------------------------------------------------------- Cartesian Forces: Max 0.011855959 RMS 0.002577982 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 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 4.71289 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442758 0.023999 0.289461 2 1 0 1.908471 -0.053152 1.256368 3 6 0 1.389504 1.189159 -0.321422 4 1 0 1.810540 2.078150 0.110022 5 1 0 0.922357 1.305507 -1.278949 6 6 0 0.752837 -1.211477 -0.226090 7 1 0 0.789148 -1.244522 -1.308689 8 1 0 1.231554 -2.107678 0.152148 9 6 0 -1.442756 0.024098 -0.289461 10 1 0 -1.908476 -0.053020 -1.256368 11 6 0 -1.389422 1.189254 0.321422 12 1 0 -1.810396 2.078274 -0.110021 13 1 0 -0.922266 1.305569 1.278950 14 6 0 -0.752920 -1.211426 0.226089 15 1 0 -0.789234 -1.244469 1.308688 16 1 0 -1.231699 -2.107594 -0.152150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075989 0.000000 3 C 1.316667 2.074146 0.000000 4 H 2.094516 2.422013 1.074113 0.000000 5 H 2.091170 3.040758 1.071738 1.820738 0.000000 6 C 1.506049 2.207915 2.485455 3.471794 2.733580 7 H 2.142529 3.041671 2.694053 3.754481 2.553679 8 H 2.146511 2.428702 3.334419 4.225891 3.713957 9 C 2.943015 3.691379 3.062693 3.868159 2.866158 10 H 3.691380 4.569784 3.646067 4.498887 3.140020 11 C 3.062692 3.646066 2.852311 3.327849 2.814077 12 H 3.868158 4.498886 3.327849 3.627616 3.071076 13 H 2.866156 3.140018 2.814076 3.071075 3.153646 14 C 2.520177 3.079948 3.263825 4.172063 3.377372 15 H 2.762177 2.949507 3.650575 4.385820 4.015942 16 H 3.448394 4.008157 4.215203 5.181158 4.190333 6 7 8 9 10 6 C 0.000000 7 H 1.083712 0.000000 8 H 1.084163 1.753513 0.000000 9 C 2.520177 2.762176 3.448394 0.000000 10 H 3.079948 2.949507 4.008157 1.075989 0.000000 11 C 3.263825 3.650574 4.215202 1.316667 2.074146 12 H 4.172062 4.385819 5.181157 2.094516 2.422013 13 H 3.377371 4.015940 4.190332 2.091170 3.040758 14 C 1.572186 2.175916 2.178732 1.506049 2.207915 15 H 2.175916 3.056460 2.483203 2.142529 3.041671 16 H 2.178732 2.483203 2.481978 2.146511 2.428702 11 12 13 14 15 11 C 0.000000 12 H 1.074113 0.000000 13 H 1.071738 1.820738 0.000000 14 C 2.485455 3.471794 2.733580 0.000000 15 H 2.694054 3.754481 2.553679 1.083712 0.000000 16 H 3.334419 4.225891 3.713957 1.084163 1.753513 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6363419 3.4712344 2.2623500 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7600014271 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680115979 A.U. after 10 cycles Convg = 0.6664D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-07 8.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.55D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.91D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002884538 -0.000529936 -0.000157485 2 1 0.000256557 -0.000267782 -0.000048415 3 6 0.010389301 -0.000732495 -0.000715292 4 1 0.001355052 -0.000384690 -0.000170238 5 1 0.000848765 0.000160811 -0.000013410 6 6 -0.000712307 0.001437991 -0.000942932 7 1 -0.000166097 0.000274636 -0.000077734 8 1 -0.000071716 0.000040936 -0.000280644 9 6 -0.002884567 -0.000529726 0.000157475 10 1 -0.000256574 -0.000267764 0.000048414 11 6 -0.010389371 -0.000731771 0.000715297 12 1 -0.001355081 -0.000384596 0.000170239 13 1 -0.000848756 0.000160870 0.000013411 14 6 0.000712418 0.001437956 0.000942933 15 1 0.000166117 0.000274628 0.000077734 16 1 0.000071719 0.000040932 0.000280647 ------------------------------------------------------------------- Cartesian Forces: Max 0.010389371 RMS 0.002274593 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 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.02722 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450628 0.022178 0.289071 2 1 0 1.916506 -0.061855 1.255385 3 6 0 1.417473 1.187139 -0.323344 4 1 0 1.854836 2.068862 0.106615 5 1 0 0.949662 1.310439 -1.279937 6 6 0 0.750872 -1.207408 -0.228937 7 1 0 0.783415 -1.235127 -1.311869 8 1 0 1.229356 -2.106749 0.142454 9 6 0 -1.450627 0.022278 -0.289071 10 1 0 -1.916511 -0.061723 -1.255384 11 6 0 -1.417391 1.187236 0.323344 12 1 0 -1.854693 2.068990 -0.106613 13 1 0 -0.949571 1.310503 1.279938 14 6 0 -0.750956 -1.207357 0.228936 15 1 0 -0.783500 -1.235074 1.311868 16 1 0 -1.229501 -2.106665 -0.142455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.316543 2.073982 0.000000 4 H 2.094181 2.421453 1.074052 0.000000 5 H 2.091022 3.040696 1.071971 1.821283 0.000000 6 C 1.506609 2.207760 2.487393 3.473511 2.735630 7 H 2.142195 3.041587 2.691947 3.751851 2.551189 8 H 2.145411 2.427423 3.331974 4.222350 3.711954 9 C 2.958298 3.705402 3.095815 3.907833 2.898717 10 H 3.705402 4.582137 3.680190 4.540648 3.177795 11 C 3.095814 3.680189 2.907689 3.395836 2.861578 12 H 3.907832 4.540647 3.395836 3.715652 3.133129 13 H 2.898716 3.177793 2.861578 3.133128 3.187483 14 C 2.522368 3.079143 3.277301 4.187926 3.392358 15 H 2.760095 2.944429 3.658594 4.396527 4.025039 16 H 3.449823 4.004068 4.229460 5.197134 4.209420 6 7 8 9 10 6 C 0.000000 7 H 1.083775 0.000000 8 H 1.084294 1.753181 0.000000 9 C 2.522368 2.760094 3.449823 0.000000 10 H 3.079143 2.944430 4.004068 1.076041 0.000000 11 C 3.277300 3.658594 4.229460 1.316543 2.073982 12 H 4.187925 4.396526 5.197133 2.094181 2.421453 13 H 3.392357 4.025038 4.209419 2.091022 3.040696 14 C 1.570075 2.174659 2.176700 1.506609 2.207760 15 H 2.174659 3.056013 2.485747 2.142195 3.041587 16 H 2.176700 2.485746 2.475309 2.145411 2.427423 11 12 13 14 15 11 C 0.000000 12 H 1.074052 0.000000 13 H 1.071971 1.821283 0.000000 14 C 2.487393 3.473511 2.735630 0.000000 15 H 2.691948 3.751851 2.551189 1.083775 0.000000 16 H 3.331974 4.222350 3.711954 1.084294 1.753181 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6539756 3.4037169 2.2384478 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2281159820 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681629111 A.U. after 10 cycles Convg = 0.6462D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-03 2.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-05 1.33D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.16D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.90D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002617058 -0.000514695 -0.000199963 2 1 0.000198854 -0.000243490 -0.000034969 3 6 0.009092509 -0.000725535 -0.000484754 4 1 0.001147326 -0.000345395 -0.000111134 5 1 0.000785323 0.000136146 -0.000017032 6 6 -0.000616445 0.001379507 -0.001031273 7 1 -0.000170161 0.000272229 -0.000080011 8 1 -0.000067214 0.000040769 -0.000291447 9 6 -0.002617086 -0.000514505 0.000199957 10 1 -0.000198870 -0.000243476 0.000034968 11 6 -0.009092575 -0.000724902 0.000484757 12 1 -0.001147352 -0.000345316 0.000111135 13 1 -0.000785315 0.000136201 0.000017032 14 6 0.000616550 0.001379475 0.001031274 15 1 0.000170181 0.000272220 0.000080011 16 1 0.000067217 0.000040766 0.000291448 ------------------------------------------------------------------- Cartesian Forces: Max 0.009092575 RMS 0.002003330 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 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.34155 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458628 0.020176 0.288523 2 1 0 1.923440 -0.070863 1.254777 3 6 0 1.445280 1.184925 -0.324854 4 1 0 1.897557 2.059293 0.104548 5 1 0 0.978325 1.315239 -1.281191 6 6 0 0.748893 -1.202998 -0.232415 7 1 0 0.776739 -1.224611 -1.315677 8 1 0 1.227118 -2.105821 0.131148 9 6 0 -1.458627 0.020277 -0.288523 10 1 0 -1.923446 -0.070729 -1.254777 11 6 0 -1.445198 1.185024 0.324855 12 1 0 -1.897415 2.059424 -0.104546 13 1 0 -0.978233 1.315305 1.281192 14 6 0 -0.748976 -1.202947 0.232414 15 1 0 -0.776823 -1.224559 1.315677 16 1 0 -1.227263 -2.105736 -0.131150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076097 0.000000 3 C 1.316453 2.073854 0.000000 4 H 2.093921 2.421004 1.073993 0.000000 5 H 2.090905 3.040667 1.072199 1.821779 0.000000 6 C 1.507069 2.207494 2.489111 3.474985 2.737533 7 H 2.141945 3.041923 2.689710 3.749307 2.548071 8 H 2.144347 2.426615 3.329345 4.218812 3.709481 9 C 2.973779 3.718664 3.128962 3.946653 2.932755 10 H 3.718664 4.593080 3.713453 4.580919 3.215879 11 C 3.128961 3.713452 2.962598 3.462209 2.910292 12 H 3.946652 4.580918 3.462209 3.800728 3.195025 13 H 2.932754 3.215877 2.910292 3.195024 3.223961 14 C 2.524420 3.077117 3.290477 4.202702 3.408201 15 H 2.757109 2.937030 3.665337 4.404865 4.034209 16 H 3.451035 3.998554 4.243637 5.212248 4.229691 6 7 8 9 10 6 C 0.000000 7 H 1.083836 0.000000 8 H 1.084420 1.752905 0.000000 9 C 2.524420 2.757109 3.451035 0.000000 10 H 3.077117 2.937030 3.998554 1.076097 0.000000 11 C 3.290477 3.665336 4.243637 1.316453 2.073854 12 H 4.202701 4.404864 5.212247 2.093921 2.421004 13 H 3.408200 4.034208 4.229690 2.090905 3.040667 14 C 1.568337 2.173675 2.174945 1.507069 2.207494 15 H 2.173675 3.055745 2.489078 2.141945 3.041923 16 H 2.174945 2.489078 2.468358 2.144347 2.426615 11 12 13 14 15 11 C 0.000000 12 H 1.073993 0.000000 13 H 1.072199 1.821779 0.000000 14 C 2.489111 3.474985 2.737533 0.000000 15 H 2.689711 3.749307 2.548071 1.083836 0.000000 16 H 3.329345 4.218812 3.709481 1.084420 1.752905 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6731660 3.3379643 2.2150889 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7132983872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682960514 A.U. after 10 cycles Convg = 0.6121D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.75D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.86D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002313163 -0.000487188 -0.000231094 2 1 0.000144324 -0.000219297 -0.000024323 3 6 0.007948501 -0.000710330 -0.000306839 4 1 0.000971344 -0.000309313 -0.000063679 5 1 0.000724466 0.000114414 -0.000018361 6 6 -0.000553408 0.001301651 -0.001094008 7 1 -0.000172758 0.000267365 -0.000078387 8 1 -0.000063029 0.000042296 -0.000298425 9 6 -0.002313191 -0.000487021 0.000231089 10 1 -0.000144338 -0.000219287 0.000024322 11 6 -0.007948563 -0.000709777 0.000306842 12 1 -0.000971367 -0.000309246 0.000063679 13 1 -0.000724460 0.000114465 0.000018362 14 6 0.000553505 0.001301621 0.001094009 15 1 0.000172777 0.000267354 0.000078387 16 1 0.000063032 0.000042293 0.000298426 ------------------------------------------------------------------- Cartesian Forces: Max 0.007948563 RMS 0.001761506 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 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.65588 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466573 0.018016 0.287817 2 1 0 1.929033 -0.080106 1.254571 3 6 0 1.472909 1.182522 -0.325985 4 1 0 1.938768 2.049469 0.103806 5 1 0 1.008314 1.319897 -1.282732 6 6 0 0.746839 -1.198285 -0.236540 7 1 0 0.769062 -1.212960 -1.320107 8 1 0 1.224867 -2.104868 0.118178 9 6 0 -1.466572 0.018117 -0.287817 10 1 0 -1.929039 -0.079973 -1.254571 11 6 0 -1.472827 1.182623 0.325986 12 1 0 -1.938626 2.049603 -0.103805 13 1 0 -1.008222 1.319966 1.282732 14 6 0 -0.746921 -1.198234 0.236539 15 1 0 -0.769145 -1.212909 1.320106 16 1 0 -1.225012 -2.104784 -0.118180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076156 0.000000 3 C 1.316385 2.073750 0.000000 4 H 2.093713 2.420629 1.073938 0.000000 5 H 2.090818 3.040664 1.072420 1.822226 0.000000 6 C 1.507433 2.207107 2.490667 3.476268 2.739366 7 H 2.141785 3.042673 2.687381 3.746890 2.544407 8 H 2.143323 2.426293 3.326521 4.215255 3.706543 9 C 2.989095 3.730782 3.161937 3.984482 2.968088 10 H 3.730783 4.602229 3.745586 4.619485 3.253993 11 C 3.161936 3.745585 3.017024 3.527006 2.960216 12 H 3.984482 4.619484 3.527006 3.882949 3.256808 13 H 2.968087 3.253991 2.960215 3.256807 3.263131 14 C 2.526153 3.073651 3.303344 4.216411 3.424911 15 H 2.753040 2.927063 3.670765 4.410815 4.043418 16 H 3.451918 3.991461 4.257739 5.226528 4.251160 6 7 8 9 10 6 C 0.000000 7 H 1.083894 0.000000 8 H 1.084541 1.752690 0.000000 9 C 2.526153 2.753040 3.451918 0.000000 10 H 3.073651 2.927064 3.991462 1.076156 0.000000 11 C 3.303344 3.670764 4.257739 1.316385 2.073750 12 H 4.216410 4.410814 5.226528 2.093713 2.420629 13 H 3.424911 4.043417 4.251160 2.090818 3.040664 14 C 1.566883 2.172917 2.173464 1.507433 2.207107 15 H 2.172917 3.055618 2.493252 2.141785 3.042673 16 H 2.173464 2.493252 2.461254 2.143323 2.426293 11 12 13 14 15 11 C 0.000000 12 H 1.073938 0.000000 13 H 1.072420 1.822226 0.000000 14 C 2.490667 3.476268 2.739366 0.000000 15 H 2.687381 3.746890 2.544407 1.083894 0.000000 16 H 3.326521 4.215256 3.706543 1.084541 1.752690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6937732 3.2742951 2.1924060 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2189051280 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684131633 A.U. after 10 cycles Convg = 0.5584D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-07 8.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-10 5.32D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.77D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002002728 -0.000449073 -0.000253410 2 1 0.000095116 -0.000195143 -0.000016801 3 6 0.006940926 -0.000690498 -0.000173487 4 1 0.000822389 -0.000276765 -0.000026863 5 1 0.000666717 0.000094783 -0.000017591 6 6 -0.000508463 0.001211483 -0.001127867 7 1 -0.000172624 0.000259522 -0.000072691 8 1 -0.000059610 0.000045345 -0.000300369 9 6 -0.002002754 -0.000448929 0.000253406 10 1 -0.000095128 -0.000195136 0.000016800 11 6 -0.006940984 -0.000690016 0.000173489 12 1 -0.000822409 -0.000276708 0.000026863 13 1 -0.000666712 0.000094829 0.000017592 14 6 0.000508551 0.001211453 0.001127868 15 1 0.000172643 0.000259511 0.000072692 16 1 0.000059613 0.000045342 0.000300370 ------------------------------------------------------------------- Cartesian Forces: Max 0.006940984 RMS 0.001546658 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 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.97021 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474317 0.015726 0.286954 2 1 0 1.933123 -0.089496 1.254772 3 6 0 1.500345 1.179931 -0.326783 4 1 0 1.978544 2.039408 0.104329 5 1 0 1.039582 1.324381 -1.284577 6 6 0 0.744668 -1.193304 -0.241294 7 1 0 0.760391 -1.200212 -1.325107 8 1 0 1.222614 -2.103859 0.103582 9 6 0 -1.474316 0.015828 -0.286954 10 1 0 -1.933130 -0.089362 -1.254772 11 6 0 -1.500263 1.180034 0.326783 12 1 0 -1.978403 2.039544 -0.104327 13 1 0 -1.039490 1.324452 1.284577 14 6 0 -0.744751 -1.193253 0.241293 15 1 0 -0.760473 -1.200161 1.325106 16 1 0 -1.222759 -2.103775 -0.103583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.316329 2.073657 0.000000 4 H 2.093534 2.420292 1.073886 0.000000 5 H 2.090761 3.040683 1.072631 1.822627 0.000000 6 C 1.507709 2.206588 2.492107 3.477402 2.741195 7 H 2.141714 3.043808 2.685007 3.744639 2.540308 8 H 2.142340 2.426463 3.323495 4.211661 3.703150 9 C 3.003966 3.741478 3.194579 4.021222 3.004538 10 H 3.741478 4.609308 3.776376 4.656179 3.291895 11 C 3.194578 3.776375 3.070961 3.590280 3.011334 12 H 4.021221 4.656178 3.590280 3.962445 3.318536 13 H 3.004537 3.291894 3.011333 3.318535 3.305010 14 C 2.527445 3.068619 3.315896 4.229088 3.442471 15 H 2.747804 2.914444 3.674897 4.414444 4.052648 16 H 3.452394 3.982717 4.271748 5.239993 4.273779 6 7 8 9 10 6 C 0.000000 7 H 1.083948 0.000000 8 H 1.084658 1.752535 0.000000 9 C 2.527445 2.747804 3.452394 0.000000 10 H 3.068620 2.914444 3.982718 1.076218 0.000000 11 C 3.315895 3.674897 4.271748 1.316329 2.073657 12 H 4.229088 4.414444 5.239993 2.093534 2.420292 13 H 3.442470 4.052647 4.273778 2.090761 3.040683 14 C 1.565650 2.172351 2.172255 1.507709 2.206588 15 H 2.172351 3.055594 2.498285 2.141714 3.043808 16 H 2.172255 2.498285 2.454132 2.142340 2.426463 11 12 13 14 15 11 C 0.000000 12 H 1.073886 0.000000 13 H 1.072631 1.822627 0.000000 14 C 2.492107 3.477402 2.741195 0.000000 15 H 2.685007 3.744639 2.540308 1.083948 0.000000 16 H 3.323496 4.211661 3.703150 1.084658 1.752535 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7156913 3.2128924 2.1704843 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7470710675 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.685161451 A.U. after 10 cycles Convg = 0.4770D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 8.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 4.90D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.88D-15 1.71D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001706867 -0.000402070 -0.000267789 2 1 0.000052959 -0.000171106 -0.000012573 3 6 0.006054301 -0.000668532 -0.000078236 4 1 0.000696437 -0.000247836 0.000000078 5 1 0.000611807 0.000076627 -0.000014817 6 6 -0.000472040 0.001114675 -0.001130050 7 1 -0.000168919 0.000248361 -0.000063146 8 1 -0.000057228 0.000049583 -0.000296326 9 6 -0.001706890 -0.000401947 0.000267786 10 1 -0.000052970 -0.000171102 0.000012572 11 6 -0.006054354 -0.000668112 0.000078237 12 1 -0.000696455 -0.000247788 -0.000000078 13 1 -0.000611803 0.000076670 0.000014818 14 6 0.000472121 0.001114646 0.001130051 15 1 0.000168937 0.000248351 0.000063146 16 1 0.000057232 0.000049580 0.000296327 ------------------------------------------------------------------- Cartesian Forces: Max 0.006054354 RMS 0.001356214 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 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.28455 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481767 0.013346 0.285940 2 1 0 1.935653 -0.098920 1.255357 3 6 0 1.527580 1.177142 -0.327304 4 1 0 2.016990 2.029120 0.105991 5 1 0 1.072053 1.328636 -1.286737 6 6 0 0.742364 -1.188086 -0.246617 7 1 0 0.750806 -1.186461 -1.330582 8 1 0 1.220350 -2.102753 0.087505 9 6 0 -1.481766 0.013448 -0.285940 10 1 0 -1.935661 -0.098786 -1.255357 11 6 0 -1.527499 1.177247 0.327305 12 1 0 -2.016850 2.029259 -0.105990 13 1 0 -1.071961 1.328709 1.286737 14 6 0 -0.742446 -1.188035 0.246616 15 1 0 -0.750888 -1.186411 1.330581 16 1 0 -1.220495 -2.102669 -0.087506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.316278 2.073566 0.000000 4 H 2.093368 2.419962 1.073840 0.000000 5 H 2.090733 3.040718 1.072831 1.822985 0.000000 6 C 1.507903 2.205935 2.493468 3.478422 2.743071 7 H 2.141724 3.045274 2.682642 3.742583 2.535909 8 H 2.141399 2.427114 3.320266 4.208010 3.699319 9 C 3.018207 3.750597 3.226773 4.056826 3.041925 10 H 3.750597 4.614191 3.805695 4.690917 3.329394 11 C 3.226772 3.805694 3.124423 3.652132 3.063612 12 H 4.056826 4.690916 3.652132 4.039406 3.380289 13 H 3.041924 3.329392 3.063611 3.380289 3.349562 14 C 2.528238 3.062017 3.328133 4.240796 3.460811 15 H 2.741430 2.899276 3.677823 4.415927 4.061887 16 H 3.452419 3.972350 4.285625 5.252659 4.297416 6 7 8 9 10 6 C 0.000000 7 H 1.084000 0.000000 8 H 1.084768 1.752436 0.000000 9 C 2.528238 2.741430 3.452419 0.000000 10 H 3.062017 2.899276 3.972350 1.076284 0.000000 11 C 3.328133 3.677823 4.285625 1.316278 2.073566 12 H 4.240796 4.415926 5.252659 2.093368 2.419962 13 H 3.460810 4.061887 4.297415 2.090733 3.040718 14 C 1.564589 2.171948 2.171311 1.507903 2.205935 15 H 2.171948 3.055631 2.504137 2.141724 3.045274 16 H 2.171311 2.504137 2.447111 2.141399 2.427114 11 12 13 14 15 11 C 0.000000 12 H 1.073840 0.000000 13 H 1.072831 1.822985 0.000000 14 C 2.493468 3.478422 2.743071 0.000000 15 H 2.682642 3.742583 2.535910 1.084000 0.000000 16 H 3.320266 4.208010 3.699319 1.084768 1.752436 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7388579 3.1538018 2.1493551 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2986165925 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686066399 A.U. after 9 cycles Convg = 0.8020D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 4.49D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.64D-15 1.64D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001439125 -0.000347871 -0.000274408 2 1 0.000018956 -0.000147327 -0.000011450 3 6 0.005273944 -0.000645823 -0.000015623 4 1 0.000589992 -0.000222393 0.000017938 5 1 0.000559140 0.000059562 -0.000010327 6 6 -0.000437706 0.001015387 -0.001099349 7 1 -0.000161199 0.000233751 -0.000050487 8 1 -0.000055829 0.000054460 -0.000285724 9 6 -0.001439145 -0.000347768 0.000274406 10 1 -0.000018965 -0.000147325 0.000011449 11 6 -0.005273995 -0.000645457 0.000015624 12 1 -0.000590008 -0.000222352 -0.000017938 13 1 -0.000559137 0.000059600 0.000010327 14 6 0.000437779 0.001015359 0.001099350 15 1 0.000161216 0.000233740 0.000050487 16 1 0.000055833 0.000054457 0.000285724 ------------------------------------------------------------------- Cartesian Forces: Max 0.005273995 RMS 0.001187393 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 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 6.59889 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.488877 0.010921 0.284786 2 1 0 1.936677 -0.108252 1.256284 3 6 0 1.554625 1.174144 -0.327625 4 1 0 2.054253 2.018609 0.108602 5 1 0 1.105623 1.332582 -1.289217 6 6 0 0.739928 -1.182661 -0.252405 7 1 0 0.740467 -1.171859 -1.336397 8 1 0 1.218051 -2.101502 0.070205 9 6 0 -1.488877 0.011024 -0.284786 10 1 0 -1.936685 -0.108118 -1.256284 11 6 0 -1.554544 1.174251 0.327626 12 1 0 -2.054113 2.018751 -0.108600 13 1 0 -1.105530 1.332657 1.289218 14 6 0 -0.740010 -1.182610 0.252404 15 1 0 -0.740547 -1.171810 1.336397 16 1 0 -1.218196 -2.101418 -0.070206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076353 0.000000 3 C 1.316228 2.073468 0.000000 4 H 2.093204 2.419615 1.073798 0.000000 5 H 2.090731 3.040761 1.073017 1.823302 0.000000 6 C 1.508024 2.205153 2.494778 3.479354 2.745024 7 H 2.141804 3.046995 2.680338 3.740742 2.531361 8 H 2.140496 2.428220 3.316837 4.204286 3.695078 9 C 3.031737 3.758130 3.258464 4.091322 3.080069 10 H 3.758130 4.616918 3.833517 4.723713 3.366354 11 C 3.258464 3.833516 3.177466 3.712725 3.117008 12 H 4.091322 4.723712 3.712725 4.114103 3.442182 13 H 3.080068 3.366352 3.117007 3.442181 3.396694 14 C 2.528538 3.053960 3.340071 4.251634 3.479820 15 H 2.734058 2.881857 3.679713 4.415559 4.071138 16 H 3.451991 3.960493 4.299315 5.264553 4.321860 6 7 8 9 10 6 C 0.000000 7 H 1.084047 0.000000 8 H 1.084872 1.752385 0.000000 9 C 2.528538 2.734058 3.451991 0.000000 10 H 3.053960 2.881858 3.960494 1.076353 0.000000 11 C 3.340071 3.679712 4.299315 1.316228 2.073468 12 H 4.251633 4.415559 5.264553 2.093204 2.419615 13 H 3.479819 4.071138 4.321860 2.090731 3.040761 14 C 1.563665 2.171685 2.170613 1.508024 2.205153 15 H 2.171685 3.055688 2.510713 2.141804 3.046994 16 H 2.170613 2.510713 2.440290 2.140496 2.428220 11 12 13 14 15 11 C 0.000000 12 H 1.073798 0.000000 13 H 1.073017 1.823302 0.000000 14 C 2.494778 3.479354 2.745024 0.000000 15 H 2.680338 3.740742 2.531362 1.084047 0.000000 16 H 3.316837 4.204286 3.695078 1.084872 1.752385 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7632598 3.0969321 2.1289909 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8729243964 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686860339 A.U. after 9 cycles Convg = 0.6159D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 8.27D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.38D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.44D-15 1.56D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001206435 -0.000288085 -0.000273348 2 1 -0.000006592 -0.000123957 -0.000012805 3 6 0.004585940 -0.000622990 0.000019280 4 1 0.000499877 -0.000200052 0.000027754 5 1 0.000508185 0.000043375 -0.000004719 6 6 -0.000401258 0.000916477 -0.001036890 7 1 -0.000149455 0.000215798 -0.000035924 8 1 -0.000055051 0.000059217 -0.000268475 9 6 -0.001206451 -0.000287998 0.000273346 10 1 0.000006585 -0.000123957 0.000012804 11 6 -0.004585988 -0.000622673 -0.000019279 12 1 -0.000499892 -0.000200017 -0.000027754 13 1 -0.000508183 0.000043410 0.000004719 14 6 0.000401323 0.000916451 0.001036891 15 1 0.000149471 0.000215788 0.000035924 16 1 0.000055055 0.000059213 0.000268475 ------------------------------------------------------------------- Cartesian Forces: Max 0.004585988 RMS 0.001037301 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 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 6.91323 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495653 0.008506 0.283513 2 1 0 1.936336 -0.117345 1.257498 3 6 0 1.581514 1.170915 -0.327841 4 1 0 2.090519 2.007874 0.111904 5 1 0 1.140178 1.336113 -1.292033 6 6 0 0.737386 -1.177051 -0.258518 7 1 0 0.729599 -1.156609 -1.342385 8 1 0 1.215683 -2.100057 0.052040 9 6 0 -1.495652 0.008609 -0.283513 10 1 0 -1.936345 -0.117211 -1.257498 11 6 0 -1.581433 1.171023 0.327842 12 1 0 -2.090380 2.008018 -0.111902 13 1 0 -1.140085 1.336190 1.292033 14 6 0 -0.737467 -1.177001 0.258517 15 1 0 -0.729679 -1.156560 1.342384 16 1 0 -1.215828 -2.099974 -0.052041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.316176 2.073358 0.000000 4 H 2.093033 2.419238 1.073761 0.000000 5 H 2.090752 3.040808 1.073188 1.823581 0.000000 6 C 1.508082 2.204260 2.496057 3.480219 2.747069 7 H 2.141933 3.048881 2.678138 3.739119 2.526810 8 H 2.139627 2.429737 3.313216 4.200478 3.690460 9 C 3.044573 3.764190 3.289661 4.124807 3.118810 10 H 3.764190 4.617669 3.859904 4.754669 3.402695 11 C 3.289661 3.859903 3.230194 3.772291 3.171500 12 H 4.124807 4.754668 3.772291 4.186885 3.504379 13 H 3.118809 3.402694 3.171500 3.504378 3.446302 14 C 2.528413 3.044677 3.351745 4.261739 3.499356 15 H 2.725928 2.862657 3.680815 4.413755 4.080433 16 H 3.451146 3.947385 4.312760 5.275719 4.346841 6 7 8 9 10 6 C 0.000000 7 H 1.084088 0.000000 8 H 1.084968 1.752368 0.000000 9 C 2.528413 2.725928 3.451146 0.000000 10 H 3.044677 2.862658 3.947385 1.076423 0.000000 11 C 3.351744 3.680815 4.312760 1.316176 2.073358 12 H 4.261739 4.413755 5.275719 2.093033 2.419238 13 H 3.499355 4.080432 4.346841 2.090752 3.040808 14 C 1.562854 2.171539 2.170129 1.508082 2.204260 15 H 2.171539 3.055728 2.517858 2.141933 3.048881 16 H 2.170129 2.517858 2.433737 2.139627 2.429736 11 12 13 14 15 11 C 0.000000 12 H 1.073761 0.000000 13 H 1.073188 1.823581 0.000000 14 C 2.496057 3.480219 2.747069 0.000000 15 H 2.678138 3.739119 2.526811 1.084088 0.000000 16 H 3.313216 4.200478 3.690460 1.084968 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7889301 3.0420706 2.1093087 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4679750172 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.687554727 A.U. after 9 cycles Convg = 0.5264D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-10 4.37D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.29D-15 1.49D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001009989 -0.000224308 -0.000264843 2 1 -0.000024104 -0.000101141 -0.000015724 3 6 0.003977215 -0.000600201 0.000031183 4 1 0.000423343 -0.000180246 0.000030807 5 1 0.000458537 0.000027982 0.000001224 6 6 -0.000360559 0.000819756 -0.000946273 7 1 -0.000134109 0.000194936 -0.000020971 8 1 -0.000054301 0.000063037 -0.000245084 9 6 -0.001010002 -0.000224236 0.000264841 10 1 0.000024098 -0.000101142 0.000015724 11 6 -0.003977260 -0.000599927 -0.000031182 12 1 -0.000423356 -0.000180217 -0.000030808 13 1 -0.000458536 0.000028013 -0.000001224 14 6 0.000360616 0.000819732 0.000946274 15 1 0.000134123 0.000194928 0.000020971 16 1 0.000054305 0.000063034 0.000245084 ------------------------------------------------------------------- Cartesian Forces: Max 0.003977260 RMS 0.000903134 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 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.22759 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502131 0.006164 0.282155 2 1 0 1.934829 -0.126030 1.258954 3 6 0 1.608303 1.167425 -0.328069 4 1 0 2.126005 1.996909 0.115589 5 1 0 1.175614 1.339095 -1.295217 6 6 0 0.734778 -1.171277 -0.264786 7 1 0 0.718487 -1.140949 -1.348362 8 1 0 1.213213 -2.098372 0.033446 9 6 0 -1.502131 0.006267 -0.282155 10 1 0 -1.934838 -0.125896 -1.258954 11 6 0 -1.608223 1.167536 0.328070 12 1 0 -2.125867 1.997055 -0.115588 13 1 0 -1.175522 1.339175 1.295218 14 6 0 -0.734859 -1.171227 0.264785 15 1 0 -0.718565 -1.140900 1.348361 16 1 0 -1.213357 -2.098288 -0.033447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.316121 2.073232 0.000000 4 H 2.092852 2.418822 1.073727 0.000000 5 H 2.090795 3.040853 1.073343 1.823825 0.000000 6 C 1.508092 2.203281 2.497315 3.481034 2.749199 7 H 2.142090 3.050844 2.676072 3.737701 2.522381 8 H 2.138785 2.431611 3.309414 4.196577 3.685503 9 C 3.056802 3.768980 3.320421 4.157430 3.158013 10 H 3.768981 4.616729 3.884981 4.783943 3.438375 11 C 3.320421 3.884980 3.282767 3.831118 3.227111 12 H 4.157430 4.783943 3.831118 4.258152 3.567102 13 H 3.158012 3.438374 3.227110 3.567102 3.498313 14 C 2.527978 3.034475 3.363209 4.271286 3.519265 15 H 2.717360 2.842262 3.681454 4.411026 4.089841 16 H 3.449957 3.933342 4.325905 5.286226 4.372053 6 7 8 9 10 6 C 0.000000 7 H 1.084123 0.000000 8 H 1.085056 1.752371 0.000000 9 C 2.527978 2.717360 3.449957 0.000000 10 H 3.034476 2.842263 3.933342 1.076494 0.000000 11 C 3.363209 3.681454 4.325905 1.316121 2.073232 12 H 4.271285 4.411026 5.286226 2.092852 2.418822 13 H 3.519265 4.089840 4.372053 2.090795 3.040853 14 C 1.562138 2.171490 2.169815 1.508092 2.203281 15 H 2.171490 3.055721 2.525375 2.142090 3.050843 16 H 2.169815 2.525375 2.427492 2.138785 2.431611 11 12 13 14 15 11 C 0.000000 12 H 1.073727 0.000000 13 H 1.073343 1.823825 0.000000 14 C 2.497315 3.481034 2.749199 0.000000 15 H 2.676072 3.737701 2.522381 1.084123 0.000000 16 H 3.309414 4.196577 3.685503 1.085056 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8159422 2.9889187 2.0901836 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0806306448 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688159011 A.U. after 9 cycles Convg = 0.5083D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-01 1.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-03 2.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 7.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.35D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.17D-15 1.48D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000846685 -0.000158031 -0.000249512 2 1 -0.000034754 -0.000078996 -0.000019187 3 6 0.003435884 -0.000577519 0.000024758 4 1 0.000357892 -0.000162307 0.000028629 5 1 0.000410184 0.000013332 0.000006691 6 6 -0.000315129 0.000726325 -0.000833531 7 1 -0.000115997 0.000171881 -0.000007172 8 1 -0.000052930 0.000065157 -0.000216646 9 6 -0.000846694 -0.000157971 0.000249510 10 1 0.000034750 -0.000078998 0.000019187 11 6 -0.003435926 -0.000577282 -0.000024758 12 1 -0.000357903 -0.000162282 -0.000028630 13 1 -0.000410184 0.000013360 -0.000006691 14 6 0.000315180 0.000726305 0.000833532 15 1 0.000116009 0.000171873 0.000007173 16 1 0.000052935 0.000065153 0.000216646 ------------------------------------------------------------------- Cartesian Forces: Max 0.003435926 RMS 0.000782458 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 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.54195 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508367 0.003966 0.280755 2 1 0 1.932349 -0.134104 1.260635 3 6 0 1.635068 1.163639 -0.328448 4 1 0 2.160925 1.985717 0.119311 5 1 0 1.211864 1.341353 -1.298851 6 6 0 0.732164 -1.165359 -0.271020 7 1 0 0.707452 -1.125145 -1.354143 8 1 0 1.210619 -2.096404 0.014912 9 6 0 -1.508367 0.004070 -0.280755 10 1 0 -1.932359 -0.133971 -1.260635 11 6 0 -1.634987 1.163752 0.328449 12 1 0 -2.160788 1.985866 -0.119309 13 1 0 -1.211771 1.341436 1.298852 14 6 0 -0.732244 -1.165309 0.271019 15 1 0 -0.707529 -1.125097 1.354143 16 1 0 -1.210764 -2.096320 -0.014914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.316064 2.073090 0.000000 4 H 2.092661 2.418369 1.073697 0.000000 5 H 2.090855 3.040895 1.073483 1.824035 0.000000 6 C 1.508068 2.202249 2.498553 3.481809 2.751391 7 H 2.142253 3.052802 2.674145 3.736457 2.518154 8 H 2.137961 2.433791 3.305440 4.192575 3.680237 9 C 3.068547 3.772732 3.350829 4.189353 3.197577 10 H 3.772732 4.614409 3.908874 4.811683 3.473353 11 C 3.350829 3.908873 3.335382 3.889513 3.283932 12 H 4.189353 4.811683 3.889514 4.328296 3.630633 13 H 3.197577 3.473352 3.283932 3.630633 3.552755 14 C 2.527377 3.023703 3.374541 4.280468 3.539407 15 H 2.708716 2.821306 3.682008 4.407948 4.099490 16 H 3.448521 3.918734 4.338709 5.296161 4.397183 6 7 8 9 10 6 C 0.000000 7 H 1.084151 0.000000 8 H 1.085136 1.752380 0.000000 9 C 2.527377 2.708716 3.448521 0.000000 10 H 3.023703 2.821307 3.918734 1.076563 0.000000 11 C 3.374540 3.682008 4.338709 1.316064 2.073090 12 H 4.280467 4.407947 5.296161 2.092661 2.418369 13 H 3.539407 4.099490 4.397183 2.090855 3.040895 14 C 1.561505 2.171518 2.169619 1.508068 2.202249 15 H 2.171518 3.055648 2.533036 2.142253 3.052802 16 H 2.169619 2.533036 2.421567 2.137961 2.433791 11 12 13 14 15 11 C 0.000000 12 H 1.073697 0.000000 13 H 1.073483 1.824035 0.000000 14 C 2.498553 3.481809 2.751391 0.000000 15 H 2.674145 3.736457 2.518154 1.084151 0.000000 16 H 3.305440 4.192575 3.680237 1.085136 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8443941 2.9371447 2.0714728 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7071607100 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688681185 A.U. after 9 cycles Convg = 0.5309D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 7.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 4.30D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-15 1.49D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000710545 -0.000090586 -0.000228415 2 1 -0.000040260 -0.000057595 -0.000022374 3 6 0.002951695 -0.000555139 0.000004696 4 1 0.000301408 -0.000145556 0.000022881 5 1 0.000363495 -0.000000640 0.000011117 6 6 -0.000265988 0.000636798 -0.000706458 7 1 -0.000096266 0.000147568 0.000004151 8 1 -0.000050370 0.000065016 -0.000184752 9 6 -0.000710549 -0.000090536 0.000228414 10 1 0.000040257 -0.000057597 0.000022374 11 6 -0.002951736 -0.000554936 -0.000004696 12 1 -0.000301418 -0.000145536 -0.000022881 13 1 -0.000363496 -0.000000615 -0.000011117 14 6 0.000266032 0.000636781 0.000706459 15 1 0.000096277 0.000147562 -0.000004151 16 1 0.000050374 0.000065012 0.000184753 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951736 RMS 0.000673409 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 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.85632 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514402 0.002000 0.279372 2 1 0 1.929023 -0.141314 1.262573 3 6 0 1.661885 1.159510 -0.329142 4 1 0 2.195456 1.974316 0.122696 5 1 0 1.248917 1.342659 -1.303076 6 6 0 0.729614 -1.159319 -0.277025 7 1 0 0.696840 -1.109479 -1.359556 8 1 0 1.207907 -2.094119 -0.003041 9 6 0 -1.514402 0.002105 -0.279372 10 1 0 -1.929033 -0.141180 -1.262573 11 6 0 -1.661805 1.159624 0.329143 12 1 0 -2.195320 1.974467 -0.122694 13 1 0 -1.248824 1.342744 1.303077 14 6 0 -0.729693 -1.159269 0.277024 15 1 0 -0.696916 -1.109432 1.359555 16 1 0 -1.208051 -2.094036 0.003039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.316005 2.072936 0.000000 4 H 2.092466 2.417891 1.073669 0.000000 5 H 2.090931 3.040934 1.073608 1.824213 0.000000 6 C 1.508023 2.201200 2.499763 3.482548 2.753607 7 H 2.142401 3.054699 2.672336 3.735333 2.514152 8 H 2.137151 2.436234 3.301294 4.188464 3.674672 9 C 3.079911 3.775625 3.380956 4.220702 3.237435 10 H 3.775625 4.610961 3.931639 4.837945 3.507533 11 C 3.380956 3.931638 3.388252 3.947760 3.342146 12 H 4.220702 4.837944 3.947760 4.397628 3.695301 13 H 3.237435 3.507532 3.342146 3.695301 3.609812 14 C 2.526760 3.012692 3.385826 4.289484 3.559671 15 H 2.700371 2.800396 3.682898 4.405127 4.109577 16 H 3.446952 3.903944 4.351142 5.305626 4.421934 6 7 8 9 10 6 C 0.000000 7 H 1.084174 0.000000 8 H 1.085211 1.752381 0.000000 9 C 2.526760 2.700371 3.446952 0.000000 10 H 3.012692 2.800396 3.903944 1.076631 0.000000 11 C 3.385826 3.682898 4.351142 1.316005 2.072936 12 H 4.289484 4.405127 5.305626 2.092466 2.417891 13 H 3.559671 4.109577 4.421934 2.090931 3.040934 14 C 1.560944 2.171605 2.169487 1.508023 2.201200 15 H 2.171605 3.055507 2.540596 2.142401 3.054698 16 H 2.169487 2.540596 2.415965 2.137151 2.436234 11 12 13 14 15 11 C 0.000000 12 H 1.073669 0.000000 13 H 1.073608 1.824213 0.000000 14 C 2.499763 3.482548 2.753607 0.000000 15 H 2.672336 3.735333 2.514152 1.084174 0.000000 16 H 3.301294 4.188464 3.674672 1.085211 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8743859 2.8864448 2.0530458 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3439264748 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689128401 A.U. after 9 cycles Convg = 0.6709D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-10 4.23D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.06D-15 1.51D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000594524 -0.000023054 -0.000203111 2 1 -0.000042608 -0.000036940 -0.000024935 3 6 0.002516456 -0.000533573 -0.000024274 4 1 0.000252226 -0.000129377 0.000015237 5 1 0.000319172 -0.000014038 0.000014396 6 6 -0.000215206 0.000551511 -0.000573707 7 1 -0.000076216 0.000123016 0.000012094 8 1 -0.000046250 0.000062341 -0.000151280 9 6 -0.000594524 -0.000023011 0.000203111 10 1 0.000042606 -0.000036942 0.000024935 11 6 -0.002516494 -0.000533400 0.000024274 12 1 -0.000252235 -0.000129360 -0.000015238 13 1 -0.000319174 -0.000014017 -0.000014396 14 6 0.000215245 0.000551497 0.000573708 15 1 0.000076224 0.000123011 -0.000012094 16 1 0.000046254 0.000062338 0.000151280 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516494 RMS 0.000574796 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 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 8.17067 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520238 0.000372 0.278077 2 1 0 1.924842 -0.147329 1.264867 3 6 0 1.688821 1.154982 -0.330341 4 1 0 2.229697 1.962753 0.125361 5 1 0 1.286838 1.342713 -1.308117 6 6 0 0.727205 -1.153191 -0.282601 7 1 0 0.687003 -1.094255 -1.364443 8 1 0 1.205113 -2.091495 -0.019875 9 6 0 -1.520238 0.000476 -0.278077 10 1 0 -1.924852 -0.147195 -1.264867 11 6 0 -1.688741 1.155098 0.330342 12 1 0 -2.229562 1.962907 -0.125360 13 1 0 -1.286745 1.342800 1.308118 14 6 0 -0.727285 -1.153141 0.282600 15 1 0 -0.687079 -1.094209 1.364442 16 1 0 -1.205257 -2.091412 0.019874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.315948 2.072778 0.000000 4 H 2.092271 2.417407 1.073642 0.000000 5 H 2.091020 3.040974 1.073722 1.824361 0.000000 6 C 1.507968 2.200171 2.500929 3.483249 2.755795 7 H 2.142512 3.056499 2.670594 3.734263 2.510336 8 H 2.136348 2.438925 3.296965 4.184232 3.668791 9 C 3.090923 3.777711 3.410817 4.251507 3.277539 10 H 3.777711 4.606485 3.953181 4.862602 3.540714 11 C 3.410817 3.953180 3.441573 4.006055 3.402032 12 H 4.251506 4.862602 4.006055 4.466302 3.761466 13 H 3.277538 3.540713 3.402031 3.761466 3.669880 14 C 2.526257 3.001714 3.397160 4.298519 3.579995 15 H 2.692683 2.780041 3.684569 4.403172 4.120377 16 H 3.445366 3.889343 4.363188 5.314724 4.446044 6 7 8 9 10 6 C 0.000000 7 H 1.084191 0.000000 8 H 1.085281 1.752366 0.000000 9 C 2.526257 2.692683 3.445366 0.000000 10 H 3.001714 2.780041 3.889343 1.076696 0.000000 11 C 3.397160 3.684569 4.363188 1.315948 2.072778 12 H 4.298519 4.403171 5.314724 2.092271 2.417407 13 H 3.579994 4.120377 4.446044 2.091020 3.040974 14 C 1.560447 2.171734 2.169368 1.507968 2.200171 15 H 2.171734 3.055309 2.547803 2.142512 3.056499 16 H 2.169368 2.547803 2.410697 2.136348 2.438925 11 12 13 14 15 11 C 0.000000 12 H 1.073642 0.000000 13 H 1.073722 1.824361 0.000000 14 C 2.500929 3.483249 2.755795 0.000000 15 H 2.670594 3.734263 2.510336 1.084191 0.000000 16 H 3.296965 4.184232 3.668791 1.085281 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9059900 2.8366051 2.0348147 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9880986801 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689507513 A.U. after 9 cycles Convg = 0.7989D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 7.14D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.15D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-15 1.52D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000492296 0.000043905 -0.000175712 2 1 -0.000043703 -0.000016967 -0.000027173 3 6 0.002124291 -0.000513725 -0.000057518 4 1 0.000209187 -0.000113318 0.000007229 5 1 0.000278144 -0.000027055 0.000017127 6 6 -0.000165487 0.000470752 -0.000443617 7 1 -0.000057118 0.000099182 0.000016243 8 1 -0.000040455 0.000057128 -0.000118110 9 6 -0.000492292 0.000043940 0.000175712 10 1 0.000043702 -0.000016969 0.000027173 11 6 -0.002124328 -0.000513579 0.000057518 12 1 -0.000209195 -0.000113304 -0.000007229 13 1 -0.000278146 -0.000027036 -0.000017128 14 6 0.000165519 0.000470741 0.000443618 15 1 0.000057124 0.000099178 -0.000016243 16 1 0.000040459 0.000057125 0.000118110 ------------------------------------------------------------------- Cartesian Forces: Max 0.002124328 RMS 0.000486097 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 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 8.48500 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525811 -0.000788 0.276953 2 1 0 1.919609 -0.151717 1.267688 3 6 0 1.715907 1.149992 -0.332263 4 1 0 2.263628 1.951117 0.126921 5 1 0 1.325776 1.341129 -1.314286 6 6 0 0.725022 -1.147028 -0.287553 7 1 0 0.678299 -1.079806 -1.368665 8 1 0 1.202319 -2.088518 -0.035034 9 6 0 -1.525811 -0.000682 -0.276953 10 1 0 -1.919620 -0.151584 -1.267688 11 6 0 -1.715828 1.150110 0.332264 12 1 0 -2.263493 1.951273 -0.126920 13 1 0 -1.325683 1.341219 1.314287 14 6 0 -0.725101 -1.146978 0.287552 15 1 0 -0.678373 -1.079761 1.368664 16 1 0 -1.202463 -2.088435 0.035033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.315894 2.072628 0.000000 4 H 2.092084 2.416942 1.073615 0.000000 5 H 2.091124 3.041023 1.073827 1.824481 0.000000 6 C 1.507912 2.199195 2.502030 3.483906 2.757900 7 H 2.142572 3.058195 2.668850 3.733167 2.506613 8 H 2.135556 2.441883 3.292425 4.179863 3.662540 9 C 3.101485 3.778843 3.440327 4.281645 3.317841 10 H 3.778843 4.600850 3.973183 4.885269 3.572528 11 C 3.440327 3.973182 3.495483 4.064461 3.463953 12 H 4.281645 4.885268 4.064461 4.534232 3.829487 13 H 3.317840 3.572528 3.463953 3.829487 3.733582 14 C 2.525959 2.990937 3.408631 4.307725 3.600370 15 H 2.685972 2.760611 3.687483 4.402671 4.132256 16 H 3.443875 3.875261 4.374837 5.323552 4.469291 6 7 8 9 10 6 C 0.000000 7 H 1.084206 0.000000 8 H 1.085348 1.752331 0.000000 9 C 2.525959 2.685972 3.443875 0.000000 10 H 2.990937 2.760612 3.875262 1.076760 0.000000 11 C 3.408631 3.687483 4.374837 1.315894 2.072628 12 H 4.307725 4.402671 5.323552 2.092084 2.416942 13 H 3.600369 4.132256 4.469291 2.091124 3.041023 14 C 1.560000 2.171888 2.169218 1.507912 2.199195 15 H 2.171888 3.055082 2.554401 2.142572 3.058195 16 H 2.169218 2.554401 2.405802 2.135556 2.441882 11 12 13 14 15 11 C 0.000000 12 H 1.073615 0.000000 13 H 1.073827 1.824481 0.000000 14 C 2.502030 3.483906 2.757900 0.000000 15 H 2.668850 3.733167 2.506613 1.084206 0.000000 16 H 3.292426 4.179863 3.662541 1.085348 1.752331 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9392125 2.7875549 2.0167618 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6383017692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689825499 A.U. after 9 cycles Convg = 0.9709D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.06D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-15 1.53D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000399845 0.000110034 -0.000148633 2 1 -0.000045086 0.000002504 -0.000030252 3 6 0.001771645 -0.000496990 -0.000090688 4 1 0.000171696 -0.000097060 0.000000115 5 1 0.000241401 -0.000039987 0.000020743 6 6 -0.000119508 0.000394928 -0.000323221 7 1 -0.000040030 0.000076861 0.000016697 8 1 -0.000033155 0.000049627 -0.000086890 9 6 -0.000399836 0.000110063 0.000148633 10 1 0.000045087 0.000002501 0.000030252 11 6 -0.001771681 -0.000496868 0.000090688 12 1 -0.000171703 -0.000097048 -0.000000115 13 1 -0.000241405 -0.000039970 -0.000020743 14 6 0.000119536 0.000394921 0.000323221 15 1 0.000040035 0.000076858 -0.000016697 16 1 0.000033158 0.000049625 0.000086890 ------------------------------------------------------------------- Cartesian Forces: Max 0.001771681 RMS 0.000407421 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 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 8.79930 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530974 -0.001315 0.276092 2 1 0 1.912925 -0.153930 1.271267 3 6 0 1.743119 1.144474 -0.335146 4 1 0 2.297076 1.939548 0.126997 5 1 0 1.365935 1.337435 -1.321970 6 6 0 0.723147 -1.140912 -0.291685 7 1 0 0.671083 -1.066519 -1.372097 8 1 0 1.199654 -2.085187 -0.047935 9 6 0 -1.530974 -0.001209 -0.276092 10 1 0 -1.912936 -0.153798 -1.271267 11 6 0 -1.743040 1.144594 0.335147 12 1 0 -2.296943 1.939706 -0.126996 13 1 0 -1.365842 1.337528 1.321971 14 6 0 -0.723226 -1.140862 0.291684 15 1 0 -0.671156 -1.066474 1.372096 16 1 0 -1.199797 -2.085104 0.047934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.315846 2.072499 0.000000 4 H 2.091911 2.416522 1.073587 0.000000 5 H 2.091241 3.041093 1.073929 1.824574 0.000000 6 C 1.507858 2.198300 2.503042 3.484506 2.759867 7 H 2.142568 3.059798 2.667024 3.731967 2.502863 8 H 2.134781 2.445159 3.287637 4.175336 3.655838 9 C 3.111339 3.778635 3.469260 4.310799 3.358260 10 H 3.778635 4.593658 3.991061 4.905247 3.602407 11 C 3.469260 3.991061 3.550014 4.122842 3.528307 12 H 4.310799 4.905246 4.122842 4.601035 3.899662 13 H 3.358259 3.602407 3.528307 3.899662 3.801714 14 C 2.525911 2.980421 3.420312 4.317207 3.620832 15 H 2.680516 2.742331 3.692112 4.404185 4.145661 16 H 3.442578 3.861997 4.386079 5.332186 4.491480 6 7 8 9 10 6 C 0.000000 7 H 1.084222 0.000000 8 H 1.085416 1.752278 0.000000 9 C 2.525911 2.680516 3.442578 0.000000 10 H 2.980421 2.742331 3.861997 1.076825 0.000000 11 C 3.420312 3.692112 4.386078 1.315846 2.072499 12 H 4.317207 4.404184 5.332186 2.091911 2.416522 13 H 3.620832 4.145661 4.491480 2.091241 3.041093 14 C 1.559588 2.172047 2.168999 1.507858 2.198300 15 H 2.172047 3.054866 2.560116 2.142568 3.059798 16 H 2.168999 2.560116 2.401365 2.134781 2.445159 11 12 13 14 15 11 C 0.000000 12 H 1.073587 0.000000 13 H 1.073929 1.824574 0.000000 14 C 2.503042 3.484506 2.759867 0.000000 15 H 2.667024 3.731967 2.502863 1.084222 0.000000 16 H 3.287637 4.175336 3.655838 1.085416 1.752278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9739485 2.7394105 1.9989579 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2950786031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690089738 A.U. after 10 cycles Convg = 0.1965D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 3.96D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-15 1.53D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316335 0.000175342 -0.000124263 2 1 -0.000047777 0.000021729 -0.000036296 3 6 0.001457030 -0.000485083 -0.000120075 4 1 0.000139621 -0.000080498 -0.000005302 5 1 0.000209891 -0.000053261 0.000027658 6 6 -0.000079494 0.000324715 -0.000217522 7 1 -0.000025656 0.000056658 0.000014067 8 1 -0.000024805 0.000040330 -0.000058876 9 6 -0.000316322 0.000175365 0.000124263 10 1 0.000047779 0.000021726 0.000036296 11 6 -0.001457064 -0.000484983 0.000120075 12 1 -0.000139627 -0.000080489 0.000005302 13 1 -0.000209896 -0.000053246 -0.000027658 14 6 0.000079516 0.000324710 0.000217523 15 1 0.000025660 0.000056656 -0.000014067 16 1 0.000024808 0.000040329 0.000058877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457064 RMS 0.000339454 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 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 9.11353 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535499 -0.001021 0.275581 2 1 0 1.904229 -0.153321 1.275852 3 6 0 1.770339 1.138369 -0.339224 4 1 0 2.329698 1.928253 0.125240 5 1 0 1.407504 1.331097 -1.331570 6 6 0 0.721666 -1.134960 -0.294802 7 1 0 0.665704 -1.054846 -1.374630 8 1 0 1.197287 -2.081520 -0.057965 9 6 0 -1.535499 -0.000915 -0.275581 10 1 0 -1.904239 -0.153189 -1.275852 11 6 0 -1.770261 1.138491 0.339225 12 1 0 -2.329565 1.928413 -0.125238 13 1 0 -1.407412 1.331193 1.331571 14 6 0 -0.721744 -1.134911 0.294801 15 1 0 -0.665776 -1.054801 1.374629 16 1 0 -1.197431 -2.081438 0.057964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076893 0.000000 3 C 1.315806 2.072405 0.000000 4 H 2.091758 2.416171 1.073557 0.000000 5 H 2.091377 3.041198 1.074032 1.824646 0.000000 6 C 1.507806 2.197504 2.503940 3.485036 2.761648 7 H 2.142495 3.061330 2.665047 3.730598 2.498968 8 H 2.134038 2.448833 3.282557 4.170635 3.648591 9 C 3.120066 3.776493 3.497226 4.338444 3.398623 10 H 3.776493 4.584280 4.005986 4.921553 3.629581 11 C 3.497226 4.005986 3.605017 4.180810 3.595392 12 H 4.338443 4.921553 4.180810 4.665990 3.972116 13 H 3.398623 3.629580 3.595392 3.972116 3.875059 14 C 2.526108 2.970137 3.432240 4.327011 3.641425 15 H 2.676560 2.725316 3.698912 4.408225 4.161071 16 H 3.441569 3.849828 4.396882 5.340672 4.512414 6 7 8 9 10 6 C 0.000000 7 H 1.084241 0.000000 8 H 1.085487 1.752212 0.000000 9 C 2.526108 2.676560 3.441569 0.000000 10 H 2.970137 2.725317 3.849828 1.076893 0.000000 11 C 3.432240 3.698912 4.396882 1.315806 2.072405 12 H 4.327010 4.408225 5.340672 2.091758 2.416171 13 H 3.641425 4.161071 4.512414 2.091377 3.041198 14 C 1.559188 2.172193 2.168686 1.507806 2.197504 15 H 2.172193 3.054712 2.564661 2.142495 3.061330 16 H 2.168686 2.564661 2.397523 2.134038 2.448833 11 12 13 14 15 11 C 0.000000 12 H 1.073557 0.000000 13 H 1.074032 1.824646 0.000000 14 C 2.503940 3.485036 2.761648 0.000000 15 H 2.665047 3.730598 2.498969 1.084241 0.000000 16 H 3.282557 4.170635 3.648591 1.085487 1.752212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0099348 2.6925034 1.9815712 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9610977863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690308136 A.U. after 10 cycles Convg = 0.2028D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-01 1.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 6.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 3.86D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-15 1.52D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243877 0.000239428 -0.000104433 2 1 -0.000052338 0.000040938 -0.000048282 3 6 0.001180567 -0.000479429 -0.000143022 4 1 0.000113004 -0.000063824 -0.000008833 5 1 0.000184444 -0.000067334 0.000041085 6 6 -0.000046829 0.000261020 -0.000129418 7 1 -0.000014275 0.000039037 0.000009557 8 1 -0.000016208 0.000030109 -0.000034953 9 6 -0.000243860 0.000239446 0.000104433 10 1 0.000052341 0.000040934 0.000048282 11 6 -0.001180600 -0.000479348 0.000143022 12 1 -0.000113009 -0.000063816 0.000008833 13 1 -0.000184449 -0.000067321 -0.000041085 14 6 0.000046847 0.000261017 0.000129418 15 1 0.000014277 0.000039036 -0.000009557 16 1 0.000016211 0.000030108 0.000034953 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180600 RMS 0.000283354 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 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 9.42769 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539115 0.000284 0.275487 2 1 0 1.892932 -0.149234 1.281626 3 6 0 1.797332 1.131649 -0.344676 4 1 0 2.360988 1.917490 0.121378 5 1 0 1.450536 1.321610 -1.343388 6 6 0 0.720654 -1.129326 -0.296733 7 1 0 0.662471 -1.045280 -1.376171 8 1 0 1.195412 -2.077556 -0.064537 9 6 0 -1.539115 0.000390 -0.275487 10 1 0 -1.892942 -0.149102 -1.281626 11 6 0 -1.797254 1.131773 0.344677 12 1 0 -2.360856 1.917653 -0.121377 13 1 0 -1.450445 1.321709 1.343388 14 6 0 -0.720732 -1.129276 0.296732 15 1 0 -0.662543 -1.045236 1.376170 16 1 0 -1.195555 -2.077474 0.064535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076967 0.000000 3 C 1.315775 2.072356 0.000000 4 H 2.091627 2.415905 1.073527 0.000000 5 H 2.091531 3.041347 1.074140 1.824701 0.000000 6 C 1.507757 2.196824 2.504704 3.485484 2.763205 7 H 2.142355 3.062813 2.662877 3.729025 2.494853 8 H 2.133347 2.452981 3.277161 4.165756 3.640725 9 C 3.127151 3.771729 3.523694 4.363895 3.438611 10 H 3.771729 4.571992 4.017005 4.933067 3.653171 11 C 3.523693 4.017005 3.660091 4.237711 3.665207 12 H 4.363895 4.933067 4.237711 4.728080 4.046639 13 H 3.438611 3.653171 3.665207 4.046638 3.954043 14 C 2.526513 2.960023 3.444392 4.337111 3.662136 15 H 2.674306 2.709651 3.708251 4.415199 4.178882 16 H 3.440930 3.839033 4.407187 5.349016 4.531867 6 7 8 9 10 6 C 0.000000 7 H 1.084267 0.000000 8 H 1.085565 1.752143 0.000000 9 C 2.526513 2.674306 3.440930 0.000000 10 H 2.960023 2.709651 3.839033 1.076967 0.000000 11 C 3.444392 3.708251 4.407187 1.315775 2.072356 12 H 4.337111 4.415199 5.349016 2.091627 2.415905 13 H 3.662136 4.178882 4.531867 2.091531 3.041347 14 C 1.558780 2.172305 2.168261 1.507757 2.196824 15 H 2.172305 3.054675 2.567746 2.142355 3.062813 16 H 2.168261 2.567746 2.394448 2.133347 2.452981 11 12 13 14 15 11 C 0.000000 12 H 1.073527 0.000000 13 H 1.074140 1.824701 0.000000 14 C 2.504704 3.485484 2.763205 0.000000 15 H 2.662877 3.729025 2.494853 1.084267 0.000000 16 H 3.277161 4.165756 3.640725 1.085565 1.752143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0467266 2.6473701 1.9648527 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6409409314 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690489037 A.U. after 10 cycles Convg = 0.1988D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 6.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.76D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-15 1.50D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185942 0.000300587 -0.000089899 2 1 -0.000058891 0.000060002 -0.000069304 3 6 0.000943374 -0.000480098 -0.000158332 4 1 0.000091693 -0.000047728 -0.000011053 5 1 0.000165535 -0.000082327 0.000064230 6 6 -0.000021940 0.000204724 -0.000060009 7 1 -0.000005711 0.000024377 0.000005101 8 1 -0.000008532 0.000020418 -0.000015749 9 6 -0.000185921 0.000300601 0.000089899 10 1 0.000058895 0.000059998 0.000069304 11 6 -0.000943408 -0.000480033 0.000158332 12 1 -0.000091697 -0.000047722 0.000011053 13 1 -0.000165541 -0.000082316 -0.000064230 14 6 0.000021954 0.000204722 0.000060009 15 1 0.000005713 0.000024376 -0.000005101 16 1 0.000008534 0.000020418 0.000015749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943408 RMS 0.000240390 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 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 = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 9.74177 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541582 0.002737 0.275823 2 1 0 1.878635 -0.141195 1.288598 3 6 0 1.823765 1.124338 -0.351545 4 1 0 2.390392 1.907522 0.115312 5 1 0 1.494829 1.308662 -1.357453 6 6 0 0.720155 -1.124163 -0.297373 7 1 0 0.661561 -1.038242 -1.376679 8 1 0 1.194190 -2.073358 -0.067240 9 6 0 -1.541582 0.002843 -0.275823 10 1 0 -1.878645 -0.141064 -1.288598 11 6 0 -1.823687 1.124464 0.351546 12 1 0 -2.390261 1.907687 -0.115311 13 1 0 -1.494739 1.308764 1.357454 14 6 0 -0.720232 -1.124113 0.297372 15 1 0 -0.661632 -1.038198 1.376678 16 1 0 -1.194333 -2.073276 0.067238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077049 0.000000 3 C 1.315753 2.072354 0.000000 4 H 2.091518 2.415727 1.073499 0.000000 5 H 2.091702 3.041542 1.074256 1.824748 0.000000 6 C 1.507713 2.196271 2.505323 3.485845 2.764511 7 H 2.142157 3.064256 2.660521 3.727254 2.490514 8 H 2.132732 2.457645 3.271461 4.160725 3.632230 9 C 3.132126 3.763781 3.548104 4.386480 3.477769 10 H 3.763781 4.556214 4.023325 4.938861 3.672434 11 C 3.548104 4.023325 3.714598 4.292721 3.737265 12 H 4.386480 4.938861 4.292721 4.786212 4.122580 13 H 3.477769 3.672434 3.737265 4.122580 4.038345 14 C 2.527066 2.950045 3.456667 4.347406 3.682844 15 H 2.673870 2.695427 3.720284 4.425286 4.199231 16 H 3.440722 3.829855 4.416903 5.357174 4.549598 6 7 8 9 10 6 C 0.000000 7 H 1.084304 0.000000 8 H 1.085653 1.752082 0.000000 9 C 2.527066 2.673870 3.440722 0.000000 10 H 2.950045 2.695427 3.829855 1.077049 0.000000 11 C 3.456667 3.720284 4.416902 1.315753 2.072354 12 H 4.347406 4.425286 5.357174 2.091518 2.415727 13 H 3.682843 4.199231 4.549597 2.091702 3.041542 14 C 1.558345 2.172366 2.167723 1.507713 2.196271 15 H 2.172366 3.054802 2.569150 2.142157 3.064256 16 H 2.167723 2.569150 2.392305 2.132732 2.457645 11 12 13 14 15 11 C 0.000000 12 H 1.073499 0.000000 13 H 1.074256 1.824748 0.000000 14 C 2.505323 3.485845 2.764511 0.000000 15 H 2.660521 3.727254 2.490514 1.084304 0.000000 16 H 3.271461 4.160725 3.632230 1.085653 1.752082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0837667 2.6046441 1.9490787 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3400907026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690640786 A.U. after 10 cycles Convg = 0.2179D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 6.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 3.66D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.14D-15 1.45D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144812 0.000354872 -0.000080201 2 1 -0.000066952 0.000078006 -0.000100539 3 6 0.000746659 -0.000484589 -0.000166359 4 1 0.000074956 -0.000033446 -0.000013081 5 1 0.000152811 -0.000097470 0.000098099 6 6 -0.000004212 0.000156401 -0.000008987 7 1 0.000000575 0.000012949 0.000003077 8 1 -0.000003152 0.000013241 -0.000001653 9 6 -0.000144787 0.000354882 0.000080202 10 1 0.000066958 0.000078001 0.000100539 11 6 -0.000746693 -0.000484538 0.000166358 12 1 -0.000074958 -0.000033441 0.000013081 13 1 -0.000152818 -0.000097460 -0.000098099 14 6 0.000004222 0.000156401 0.000008987 15 1 -0.000000574 0.000012949 -0.000003077 16 1 0.000003153 0.000013241 0.000001653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746693 RMS 0.000210982 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 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.05580 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542787 0.006359 0.276527 2 1 0 1.861309 -0.129125 1.296528 3 6 0 1.849309 1.116515 -0.359683 4 1 0 2.417503 1.898521 0.107186 5 1 0 1.539948 1.292277 -1.373429 6 6 0 0.720159 -1.119575 -0.296746 7 1 0 0.662917 -1.033907 -1.376195 8 1 0 1.193693 -2.068996 -0.066043 9 6 0 -1.542786 0.006466 -0.276527 10 1 0 -1.861318 -0.128995 -1.296528 11 6 0 -1.849232 1.116642 0.359684 12 1 0 -2.417372 1.898688 -0.107185 13 1 0 -1.539859 1.292382 1.373430 14 6 0 -0.720236 -1.119525 0.296746 15 1 0 -0.662989 -1.033863 1.376194 16 1 0 -1.193835 -2.068914 0.066041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.315737 2.072389 0.000000 4 H 2.091430 2.415623 1.073474 0.000000 5 H 2.091877 3.041763 1.074373 1.824789 0.000000 6 C 1.507676 2.195845 2.505800 3.486121 2.765561 7 H 2.141918 3.065652 2.658032 3.725336 2.486026 8 H 2.132210 2.462806 3.265507 4.155588 3.623163 9 C 3.134746 3.752432 3.570075 4.405791 3.515644 10 H 3.752432 4.536726 4.024639 4.938577 3.687077 11 C 3.570074 4.024639 3.767850 4.345125 3.810652 12 H 4.405791 4.938577 4.345125 4.839624 4.198986 13 H 3.515644 3.687077 3.810652 4.198986 4.126796 14 C 2.527706 2.940210 3.468910 4.357745 3.703337 15 H 2.675215 2.682718 3.734840 4.438320 4.221882 16 H 3.440954 3.822406 4.425938 5.365072 4.565441 6 7 8 9 10 6 C 0.000000 7 H 1.084355 0.000000 8 H 1.085753 1.752036 0.000000 9 C 2.527706 2.675215 3.440954 0.000000 10 H 2.940210 2.682718 3.822406 1.077132 0.000000 11 C 3.468910 3.734840 4.425938 1.315737 2.072389 12 H 4.357745 4.438320 5.365072 2.091430 2.415623 13 H 3.703337 4.221882 4.565441 2.091877 3.041763 14 C 1.557874 2.172366 2.167080 1.507676 2.195845 15 H 2.172366 3.055106 2.568816 2.141918 3.065652 16 H 2.167080 2.568816 2.391179 2.132210 2.462806 11 12 13 14 15 11 C 0.000000 12 H 1.073474 0.000000 13 H 1.074373 1.824789 0.000000 14 C 2.505800 3.486121 2.765561 0.000000 15 H 2.658032 3.725336 2.486026 1.084355 0.000000 16 H 3.265507 4.155588 3.623163 1.085753 1.752036 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): 5.1205865 2.5648251 1.9344477 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0630452124 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690770985 A.U. after 10 cycles Convg = 0.2475D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 6.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-10 3.56D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-15 1.36D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119614 0.000397315 -0.000074171 2 1 -0.000075157 0.000093230 -0.000139247 3 6 0.000590245 -0.000488519 -0.000168451 4 1 0.000061672 -0.000022305 -0.000015903 5 1 0.000144639 -0.000110952 0.000139526 6 6 0.000007766 0.000116301 0.000025403 7 1 0.000005245 0.000004760 0.000005099 8 1 -0.000000955 0.000010140 0.000007417 9 6 -0.000119587 0.000397324 0.000074172 10 1 0.000075164 0.000093225 0.000139247 11 6 -0.000590278 -0.000488478 0.000168451 12 1 -0.000061674 -0.000022301 0.000015903 13 1 -0.000144646 -0.000110942 -0.000139526 14 6 -0.000007757 0.000116301 -0.000025402 15 1 -0.000005244 0.000004760 -0.000005098 16 1 0.000000956 0.000010140 -0.000007417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590278 RMS 0.000193491 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 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 10.36986 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542787 0.011046 0.277466 2 1 0 1.841306 -0.113382 1.304981 3 6 0 1.873785 1.108281 -0.368786 4 1 0 2.442242 1.890496 0.097366 5 1 0 1.585408 1.272825 -1.390687 6 6 0 0.720596 -1.115570 -0.295017 7 1 0 0.666233 -1.032114 -1.374848 8 1 0 1.193874 -2.064521 -0.061357 9 6 0 -1.542786 0.011153 -0.277466 10 1 0 -1.841314 -0.113254 -1.304981 11 6 0 -1.873709 1.108410 0.368787 12 1 0 -2.442111 1.890664 -0.097365 13 1 0 -1.585320 1.272933 1.390688 14 6 0 -0.720673 -1.115521 0.295016 15 1 0 -0.666304 -1.032069 1.374847 16 1 0 -1.194016 -2.064439 0.061356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077210 0.000000 3 C 1.315723 2.072441 0.000000 4 H 2.091360 2.415571 1.073453 0.000000 5 H 2.092041 3.041986 1.074485 1.824824 0.000000 6 C 1.507647 2.195533 2.506153 3.486325 2.766374 7 H 2.141653 3.066977 2.655492 3.723342 2.481508 8 H 2.131788 2.468398 3.259365 4.150394 3.613626 9 C 3.135078 3.737878 3.589567 4.421864 3.551996 10 H 3.737878 4.513711 4.021265 4.932590 3.697429 11 C 3.589567 4.021265 3.819388 4.394628 3.884362 12 H 4.421864 4.932590 4.394628 4.888233 4.274964 13 H 3.551996 3.697429 3.884361 4.274964 4.217767 14 C 2.528382 2.930537 3.480968 4.367978 3.723413 15 H 2.678137 2.671512 3.751454 4.453808 4.246283 16 H 3.441574 3.816596 4.434250 5.372632 4.579405 6 7 8 9 10 6 C 0.000000 7 H 1.084415 0.000000 8 H 1.085862 1.752007 0.000000 9 C 2.528382 2.678137 3.441574 0.000000 10 H 2.930537 2.671512 3.816596 1.077210 0.000000 11 C 3.480968 3.751454 4.434250 1.315723 2.072441 12 H 4.367978 4.453808 5.372632 2.091360 2.415571 13 H 3.723412 4.246283 4.579405 2.092041 3.041986 14 C 1.557369 2.172306 2.166355 1.507647 2.195533 15 H 2.172306 3.055565 2.566885 2.141653 3.066977 16 H 2.166355 2.566885 2.391041 2.131788 2.468398 11 12 13 14 15 11 C 0.000000 12 H 1.073453 0.000000 13 H 1.074485 1.824824 0.000000 14 C 2.506153 3.486325 2.766374 0.000000 15 H 2.655492 3.723342 2.481508 1.084415 0.000000 16 H 3.259365 4.150394 3.613626 1.085862 1.752007 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): 5.1570377 2.5280522 1.9209897 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8114652126 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690885755 A.U. after 10 cycles Convg = 0.2639D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 3.99D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-15 1.29D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106686 0.000425101 -0.000070848 2 1 -0.000081627 0.000104053 -0.000179475 3 6 0.000471002 -0.000488434 -0.000165972 4 1 0.000050937 -0.000014886 -0.000019641 5 1 0.000138544 -0.000120819 0.000182112 6 6 0.000015588 0.000084462 0.000046284 7 1 0.000008754 -0.000000570 0.000010744 8 1 -0.000001644 0.000011068 0.000012246 9 6 -0.000106656 0.000425108 0.000070849 10 1 0.000081634 0.000104047 0.000179475 11 6 -0.000471035 -0.000488402 0.000165972 12 1 -0.000050938 -0.000014882 0.000019641 13 1 -0.000138553 -0.000120809 -0.000182113 14 6 -0.000015583 0.000084463 -0.000046284 15 1 -0.000008754 -0.000000569 -0.000010744 16 1 0.000001645 0.000011068 -0.000012246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488434 RMS 0.000184268 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 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 10.68401 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541773 0.016614 0.278482 2 1 0 1.819188 -0.094595 1.313467 3 6 0 1.897216 1.099725 -0.378499 4 1 0 2.464866 1.883301 0.086310 5 1 0 1.630861 1.250850 -1.408520 6 6 0 0.721360 -1.112067 -0.292435 7 1 0 0.671052 -1.032442 -1.372817 8 1 0 1.194599 -2.059949 -0.053883 9 6 0 -1.541772 0.016721 -0.278482 10 1 0 -1.819194 -0.094469 -1.313467 11 6 0 -1.897141 1.099855 0.378500 12 1 0 -2.464736 1.883471 -0.086308 13 1 0 -1.630774 1.250961 1.408521 14 6 0 -0.721437 -1.112018 0.292434 15 1 0 -0.671123 -1.032396 1.372816 16 1 0 -1.194741 -2.059867 0.053882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077275 0.000000 3 C 1.315710 2.072496 0.000000 4 H 2.091303 2.415551 1.073436 0.000000 5 H 2.092188 3.042188 1.074583 1.824849 0.000000 6 C 1.507629 2.195313 2.506406 3.486472 2.766987 7 H 2.141369 3.068207 2.652976 3.721340 2.477080 8 H 2.131458 2.474343 3.253089 4.145172 3.603714 9 C 3.133442 3.720584 3.606874 4.435125 3.586873 10 H 3.720584 4.487606 4.013972 4.921800 3.704294 11 C 3.606874 4.013972 3.869133 4.441425 3.957655 12 H 4.435125 4.921800 4.441425 4.932623 4.349984 13 H 3.586873 3.704294 3.957655 4.349984 4.309755 14 C 2.529056 2.921032 3.492750 4.378007 3.742952 15 H 2.682331 2.661699 3.769538 4.471109 4.271789 16 H 3.442489 3.812167 4.441866 5.379809 4.591676 6 7 8 9 10 6 C 0.000000 7 H 1.084480 0.000000 8 H 1.085975 1.751987 0.000000 9 C 2.529056 2.682331 3.442489 0.000000 10 H 2.921032 2.661699 3.812167 1.077275 0.000000 11 C 3.492750 3.769538 4.441866 1.315710 2.072496 12 H 4.378007 4.471109 5.379809 2.091303 2.415551 13 H 3.742952 4.271788 4.591676 2.092188 3.042188 14 C 1.556835 2.172192 2.165572 1.507629 2.195313 15 H 2.172192 3.056131 2.563641 2.141369 3.068207 16 H 2.165572 2.563641 2.391769 2.131458 2.474343 11 12 13 14 15 11 C 0.000000 12 H 1.073436 0.000000 13 H 1.074583 1.824849 0.000000 14 C 2.506406 3.486472 2.766987 0.000000 15 H 2.652976 3.721340 2.477080 1.084480 0.000000 16 H 3.253089 4.145172 3.603714 1.085975 1.751987 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): 5.1933526 2.4940753 1.9085654 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5838093481 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690989448 A.U. after 10 cycles Convg = 0.2622D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 6.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.92D-10 3.95D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.85D-15 1.28D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101760 0.000439452 -0.000069820 2 1 -0.000084993 0.000109965 -0.000215708 3 6 0.000382597 -0.000483831 -0.000159855 4 1 0.000042327 -0.000010693 -0.000023639 5 1 0.000132406 -0.000126184 0.000220137 6 6 0.000020510 0.000060489 0.000057435 7 1 0.000011279 -0.000003699 0.000018009 8 1 -0.000003993 0.000014480 0.000014092 9 6 -0.000101730 0.000439459 0.000069820 10 1 0.000085001 0.000109959 0.000215708 11 6 -0.000382630 -0.000483805 0.000159855 12 1 -0.000042328 -0.000010690 0.000023639 13 1 -0.000132415 -0.000126175 -0.000220137 14 6 -0.000020505 0.000060491 -0.000057435 15 1 -0.000011280 -0.000003698 -0.000018009 16 1 0.000003994 0.000014479 -0.000014092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483831 RMS 0.000179451 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 10.99825 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539980 0.022870 0.279428 2 1 0 1.795524 -0.073426 1.321566 3 6 0 1.919767 1.090899 -0.388512 4 1 0 2.485810 1.876715 0.074435 5 1 0 1.676143 1.226884 -1.426327 6 6 0 0.722344 -1.108940 -0.289254 7 1 0 0.676919 -1.034385 -1.370279 8 1 0 1.195710 -2.055272 -0.044365 9 6 0 -1.539978 0.022977 -0.279428 10 1 0 -1.795529 -0.073301 -1.321566 11 6 0 -1.919692 1.091031 0.388513 12 1 0 -2.485681 1.876886 -0.074434 13 1 0 -1.676058 1.226999 1.426328 14 6 0 -0.722421 -1.108890 0.289253 15 1 0 -0.676990 -1.034340 1.370278 16 1 0 -1.195851 -2.055189 0.044363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077324 0.000000 3 C 1.315700 2.072548 0.000000 4 H 2.091257 2.415550 1.073421 0.000000 5 H 2.092317 3.042363 1.074665 1.824864 0.000000 6 C 1.507621 2.195164 2.506584 3.486577 2.767443 7 H 2.141074 3.069324 2.650541 3.719380 2.472838 8 H 2.131206 2.480576 3.246704 4.139927 3.593492 9 C 3.130250 3.701088 3.622457 4.446183 3.620526 10 H 3.701088 4.458902 4.003670 4.907265 3.708634 11 C 3.622457 4.003670 3.917296 4.486022 4.030152 12 H 4.446183 4.907265 4.486022 4.973719 4.423901 13 H 3.620526 3.708634 4.030152 4.423900 4.401692 14 C 2.529711 2.911684 3.504225 4.387794 3.761937 15 H 2.687490 2.653122 3.788553 4.489628 4.297833 16 H 3.443597 3.808800 4.448857 5.386595 4.602530 6 7 8 9 10 6 C 0.000000 7 H 1.084545 0.000000 8 H 1.086089 1.751971 0.000000 9 C 2.529711 2.687490 3.443597 0.000000 10 H 2.911684 2.653122 3.808800 1.077324 0.000000 11 C 3.504225 3.788553 4.448857 1.315700 2.072548 12 H 4.387794 4.489628 5.386595 2.091257 2.415550 13 H 3.761937 4.297833 4.602530 2.092317 3.042363 14 C 1.556283 2.172038 2.164755 1.507621 2.195164 15 H 2.172038 3.056751 2.559399 2.141074 3.069324 16 H 2.164755 2.559399 2.393206 2.131206 2.480576 11 12 13 14 15 11 C 0.000000 12 H 1.073421 0.000000 13 H 1.074665 1.824864 0.000000 14 C 2.506584 3.486577 2.767443 0.000000 15 H 2.650541 3.719380 2.472838 1.084545 0.000000 16 H 3.246704 4.139927 3.593492 1.086089 1.751971 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): 5.2300059 2.4624244 1.8969449 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3765449919 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691084861 A.U. after 10 cycles Convg = 0.2511D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+01 2.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 6.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.80D-10 3.81D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.63D-15 1.36D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101634 0.000444084 -0.000070860 2 1 -0.000084947 0.000111587 -0.000245421 3 6 0.000317059 -0.000476191 -0.000150771 4 1 0.000035618 -0.000008686 -0.000027165 5 1 0.000125149 -0.000127405 0.000251113 6 6 0.000023374 0.000043289 0.000062257 7 1 0.000012907 -0.000005323 0.000024950 8 1 -0.000006765 0.000018626 0.000014157 9 6 -0.000101604 0.000444091 0.000070861 10 1 0.000084955 0.000111581 0.000245421 11 6 -0.000317092 -0.000476169 0.000150770 12 1 -0.000035619 -0.000008684 0.000027165 13 1 -0.000125158 -0.000127396 -0.000251114 14 6 -0.000023371 0.000043291 -0.000062257 15 1 -0.000012907 -0.000005322 -0.000024950 16 1 0.000006766 0.000018626 -0.000014157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476191 RMS 0.000176448 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 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.31254 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537625 0.029653 0.280191 2 1 0 1.770789 -0.050428 1.328963 3 6 0 1.941643 1.081829 -0.398596 4 1 0 2.505527 1.870520 0.062060 5 1 0 1.721214 1.201353 -1.443667 6 6 0 0.723463 -1.106064 -0.285684 7 1 0 0.683457 -1.037493 -1.367382 8 1 0 1.197068 -2.050466 -0.033432 9 6 0 -1.537623 0.029759 -0.280191 10 1 0 -1.770792 -0.050305 -1.328963 11 6 0 -1.941568 1.081963 0.398597 12 1 0 -2.505398 1.870692 -0.062059 13 1 0 -1.721131 1.201471 1.443668 14 6 0 -0.723539 -1.106014 0.285684 15 1 0 -0.683529 -1.037447 1.367381 16 1 0 -1.197209 -2.050383 0.033430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077359 0.000000 3 C 1.315696 2.072597 0.000000 4 H 2.091220 2.415558 1.073407 0.000000 5 H 2.092432 3.042514 1.074732 1.824869 0.000000 6 C 1.507623 2.195073 2.506708 3.486650 2.767780 7 H 2.140771 3.070320 2.648226 3.717496 2.468844 8 H 2.131017 2.487052 3.240217 4.134647 3.582991 9 C 3.125889 3.679864 3.636779 4.455625 3.653263 10 H 3.679864 4.428021 3.991176 4.889930 3.711323 11 C 3.636779 3.991176 3.964196 4.528988 4.101728 12 H 4.455625 4.889930 4.528988 5.012461 4.496788 13 H 3.653263 3.711323 4.101728 4.496788 4.492933 14 C 2.530342 2.902476 3.515407 4.397342 3.780399 15 H 2.693364 2.645630 3.808088 4.508903 4.324004 16 H 3.444817 3.806211 4.455311 5.393009 4.612245 6 7 8 9 10 6 C 0.000000 7 H 1.084607 0.000000 8 H 1.086199 1.751951 0.000000 9 C 2.530342 2.693364 3.444817 0.000000 10 H 2.902476 2.645630 3.806211 1.077359 0.000000 11 C 3.515407 3.808088 4.455311 1.315696 2.072597 12 H 4.397342 4.508903 5.393009 2.091220 2.415558 13 H 3.780399 4.324004 4.612245 2.092432 3.042514 14 C 1.555723 2.171856 2.163921 1.507623 2.195073 15 H 2.171856 3.057381 2.554433 2.140771 3.070320 16 H 2.163921 2.554433 2.395211 2.131017 2.487052 11 12 13 14 15 11 C 0.000000 12 H 1.073407 0.000000 13 H 1.074732 1.824869 0.000000 14 C 2.506708 3.486650 2.767780 0.000000 15 H 2.648226 3.717496 2.468844 1.084607 0.000000 16 H 3.240217 4.134647 3.582991 1.086199 1.751951 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): 5.2675326 2.4326023 1.8858926 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1856943209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691173640 A.U. after 10 cycles Convg = 0.2407D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 6.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 3.87D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.41D-15 1.42D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104423 0.000442625 -0.000073617 2 1 -0.000081935 0.000109961 -0.000268698 3 6 0.000266751 -0.000467020 -0.000139262 4 1 0.000030496 -0.000007921 -0.000029851 5 1 0.000116525 -0.000125401 0.000275277 6 6 0.000024766 0.000031287 0.000063180 7 1 0.000013760 -0.000005983 0.000030595 8 1 -0.000009258 0.000022436 0.000013262 9 6 -0.000104392 0.000442632 0.000073617 10 1 0.000081942 0.000109955 0.000268698 11 6 -0.000266783 -0.000467002 0.000139262 12 1 -0.000030497 -0.000007918 0.000029851 13 1 -0.000116533 -0.000125393 -0.000275277 14 6 -0.000024764 0.000031289 -0.000063180 15 1 -0.000013761 -0.000005982 -0.000030595 16 1 0.000009260 0.000022435 -0.000013262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467020 RMS 0.000173970 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 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 11.62687 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534880 0.036845 0.280692 2 1 0 1.745337 -0.026013 1.335446 3 6 0 1.963031 1.072524 -0.408597 4 1 0 2.524391 1.864535 0.049404 5 1 0 1.766084 1.174562 -1.460247 6 6 0 0.724652 -1.103335 -0.281880 7 1 0 0.690393 -1.041416 -1.364234 8 1 0 1.198571 -2.045508 -0.021552 9 6 0 -1.534878 0.036950 -0.280692 10 1 0 -1.745339 -0.025891 -1.335446 11 6 0 -1.962957 1.072659 0.408597 12 1 0 -2.524263 1.864709 -0.049403 13 1 0 -1.766003 1.174682 1.460248 14 6 0 -0.724728 -1.103286 0.281879 15 1 0 -0.690465 -1.041369 1.364233 16 1 0 -1.198712 -2.045426 0.021551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.315699 2.072645 0.000000 4 H 2.091191 2.415574 1.073393 0.000000 5 H 2.092540 3.042648 1.074788 1.824867 0.000000 6 C 1.507636 2.195032 2.506791 3.486699 2.768022 7 H 2.140464 3.071192 2.646052 3.715707 2.465134 8 H 2.130880 2.493744 3.233625 4.129319 3.572221 9 C 3.120667 3.657277 3.650224 4.463933 3.685358 10 H 3.657277 4.395280 3.977131 4.870536 3.713052 11 C 3.650224 3.977131 4.010135 4.570818 4.172375 12 H 4.463933 4.870536 4.570818 5.049621 4.568792 13 H 3.685358 3.713052 4.172375 4.568792 4.583114 14 C 2.530954 2.893396 3.526323 4.406675 3.798386 15 H 2.699772 2.639112 3.827860 4.528616 4.350020 16 H 3.446089 3.804179 4.461306 5.399081 4.621046 6 7 8 9 10 6 C 0.000000 7 H 1.084665 0.000000 8 H 1.086306 1.751925 0.000000 9 C 2.530954 2.699772 3.446089 0.000000 10 H 2.893396 2.639112 3.804179 1.077381 0.000000 11 C 3.526323 3.827860 4.461306 1.315699 2.072645 12 H 4.406675 4.528616 5.399081 2.091191 2.415574 13 H 3.798386 4.350020 4.621046 2.092540 3.042648 14 C 1.555161 2.171655 2.163084 1.507636 2.195032 15 H 2.171655 3.057990 2.548952 2.140464 3.071192 16 H 2.163084 2.548952 2.397671 2.130880 2.493744 11 12 13 14 15 11 C 0.000000 12 H 1.073393 0.000000 13 H 1.074788 1.824867 0.000000 14 C 2.506791 3.486699 2.768022 0.000000 15 H 2.646052 3.715707 2.465134 1.084665 0.000000 16 H 3.233625 4.129319 3.572221 1.086306 1.751925 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): 5.3064140 2.4041925 1.8752128 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0077807956 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691256632 A.U. after 10 cycles Convg = 0.2371D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D+01 2.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 7.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 3.88D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.14D-15 1.47D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109168 0.000437396 -0.000077594 2 1 -0.000076606 0.000105990 -0.000286744 3 6 0.000225443 -0.000456960 -0.000125706 4 1 0.000026546 -0.000007773 -0.000031644 5 1 0.000106622 -0.000121035 0.000293992 6 6 0.000025099 0.000022888 0.000061657 7 1 0.000013994 -0.000006034 0.000034779 8 1 -0.000011250 0.000025513 0.000011847 9 6 -0.000109138 0.000437403 0.000077594 10 1 0.000076614 0.000105985 0.000286743 11 6 -0.000225474 -0.000456944 0.000125706 12 1 -0.000026546 -0.000007771 0.000031644 13 1 -0.000106631 -0.000121027 -0.000293993 14 6 -0.000025097 0.000022889 -0.000061657 15 1 -0.000013994 -0.000006033 -0.000034779 16 1 0.000011251 0.000025512 -0.000011847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456960 RMS 0.000171458 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 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 11.94120 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531873 0.044360 0.280877 2 1 0 1.719428 -0.000471 1.340872 3 6 0 1.984074 1.062986 -0.418413 4 1 0 2.542689 1.858629 0.036609 5 1 0 1.810771 1.146720 -1.475873 6 6 0 0.725871 -1.100679 -0.277949 7 1 0 0.697538 -1.045902 -1.360913 8 1 0 1.200148 -2.040380 -0.009057 9 6 0 -1.531870 0.044466 -0.280877 10 1 0 -1.719428 -0.000352 -1.340872 11 6 0 -1.984000 1.063123 0.418414 12 1 0 -2.542561 1.858805 -0.036608 13 1 0 -1.810692 1.146844 1.475874 14 6 0 -0.725947 -1.100629 0.277948 15 1 0 -0.697610 -1.045855 1.360912 16 1 0 -1.200288 -2.040297 0.009056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.315709 2.072695 0.000000 4 H 2.091169 2.415598 1.073380 0.000000 5 H 2.092643 3.042770 1.074834 1.824862 0.000000 6 C 1.507661 2.195039 2.506841 3.486729 2.768182 7 H 2.140155 3.071942 2.644030 3.714022 2.461727 8 H 2.130785 2.500638 3.226917 4.123927 3.561182 9 C 3.114819 3.633598 3.663081 4.471468 3.717019 10 H 3.633598 4.360904 3.962013 4.849630 3.714338 11 C 3.663081 3.962013 4.055353 4.611890 4.242122 12 H 4.471468 4.849630 4.611890 5.085778 4.640048 13 H 3.717019 3.714338 4.242122 4.640048 4.672024 14 C 2.531553 2.884443 3.536998 4.415816 3.815941 15 H 2.706592 2.633496 3.847679 4.548554 4.375695 16 H 3.447375 3.802548 4.466907 5.404838 4.629101 6 7 8 9 10 6 C 0.000000 7 H 1.084718 0.000000 8 H 1.086407 1.751889 0.000000 9 C 2.531553 2.706592 3.447375 0.000000 10 H 2.884443 2.633496 3.802548 1.077393 0.000000 11 C 3.536998 3.847679 4.466907 1.315709 2.072695 12 H 4.415816 4.548554 5.404838 2.091169 2.415598 13 H 3.815941 4.375695 4.629101 2.092643 3.042770 14 C 1.554604 2.171443 2.162254 1.507661 2.195039 15 H 2.171443 3.058556 2.543104 2.140155 3.071942 16 H 2.162254 2.543104 2.400504 2.130785 2.500638 11 12 13 14 15 11 C 0.000000 12 H 1.073380 0.000000 13 H 1.074834 1.824862 0.000000 14 C 2.506841 3.486729 2.768182 0.000000 15 H 2.644030 3.714022 2.461727 1.084718 0.000000 16 H 3.226917 4.123927 3.561182 1.086407 1.751889 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): 5.3470442 2.3768824 1.8647584 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8400939608 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691334091 A.U. after 10 cycles Convg = 0.2418D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.24D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 9.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 7.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.85D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.86D-15 1.50D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115454 0.000429449 -0.000082264 2 1 -0.000069501 0.000100263 -0.000300827 3 6 0.000188452 -0.000445868 -0.000110257 4 1 0.000023353 -0.000007891 -0.000032624 5 1 0.000095553 -0.000114880 0.000308667 6 6 0.000024638 0.000016775 0.000058417 7 1 0.000013743 -0.000005677 0.000037691 8 1 -0.000012754 0.000027817 0.000010098 9 6 -0.000115424 0.000429457 0.000082265 10 1 0.000069508 0.000100257 0.000300826 11 6 -0.000188483 -0.000445855 0.000110257 12 1 -0.000023353 -0.000007890 0.000032624 13 1 -0.000095561 -0.000114873 -0.000308667 14 6 -0.000024637 0.000016777 -0.000058417 15 1 -0.000013743 -0.000005677 -0.000037691 16 1 0.000012756 0.000027816 -0.000010098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445868 RMS 0.000168650 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 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.25555 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528701 0.052140 0.280712 2 1 0 1.693257 0.025984 1.345147 3 6 0 2.004878 1.053216 -0.427978 4 1 0 2.560631 1.852704 0.023768 5 1 0 1.855283 1.117979 -1.490419 6 6 0 0.727090 -1.098036 -0.273966 7 1 0 0.704758 -1.050770 -1.357473 8 1 0 1.201749 -2.035066 0.003818 9 6 0 -1.528698 0.052245 -0.280712 10 1 0 -1.693255 0.026102 -1.345147 11 6 0 -2.004805 1.053353 0.427979 12 1 0 -2.560503 1.852880 -0.023767 13 1 0 -1.855206 1.118106 1.490419 14 6 0 -0.727166 -1.097986 0.273965 15 1 0 -0.704830 -1.050722 1.357472 16 1 0 -1.201889 -2.034983 -0.003820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.315727 2.072748 0.000000 4 H 2.091155 2.415633 1.073367 0.000000 5 H 2.092743 3.042883 1.074873 1.824855 0.000000 6 C 1.507698 2.195091 2.506859 3.486744 2.768266 7 H 2.139846 3.072569 2.642163 3.712445 2.458629 8 H 2.130726 2.507722 3.220085 4.118459 3.549865 9 C 3.108518 3.609030 3.675566 4.478501 3.748401 10 H 3.609030 4.325060 3.946182 4.827624 3.715566 11 C 3.675566 3.946182 4.100027 4.652478 4.310999 12 H 4.478501 4.827624 4.652478 5.121354 4.710660 13 H 3.748401 3.715566 4.310999 4.710660 4.759530 14 C 2.532148 2.875619 3.547458 4.424791 3.833092 15 H 2.713739 2.628740 3.867416 4.568576 4.400901 16 H 3.448646 3.801206 4.472162 5.410307 4.636534 6 7 8 9 10 6 C 0.000000 7 H 1.084767 0.000000 8 H 1.086503 1.751842 0.000000 9 C 2.532148 2.713739 3.448646 0.000000 10 H 2.875619 2.628740 3.801206 1.077397 0.000000 11 C 3.547458 3.867416 4.472162 1.315727 2.072748 12 H 4.424791 4.568576 5.410307 2.091155 2.415633 13 H 3.833092 4.400901 4.636534 2.092743 3.042883 14 C 1.554056 2.171227 2.161437 1.507698 2.195091 15 H 2.171227 3.059063 2.536997 2.139846 3.072569 16 H 2.161437 2.536997 2.403650 2.130726 2.507722 11 12 13 14 15 11 C 0.000000 12 H 1.073367 0.000000 13 H 1.074873 1.824855 0.000000 14 C 2.506859 3.486744 2.768266 0.000000 15 H 2.642163 3.712445 2.458629 1.084767 0.000000 16 H 3.220085 4.118459 3.549865 1.086503 1.751842 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): 5.3897427 2.3504437 1.8544217 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6805679215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691405812 A.U. after 10 cycles Convg = 0.2494D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-05 9.72D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.63D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.01D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.55D-15 1.52D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123153 0.000419016 -0.000087144 2 1 -0.000060959 0.000093086 -0.000311845 3 6 0.000152364 -0.000433171 -0.000092872 4 1 0.000020570 -0.000008079 -0.000032866 5 1 0.000083351 -0.000107236 0.000320314 6 6 0.000023536 0.000011984 0.000053746 7 1 0.000013096 -0.000005017 0.000039562 8 1 -0.000013851 0.000029405 0.000008072 9 6 -0.000123124 0.000419024 0.000087144 10 1 0.000060965 0.000093082 0.000311845 11 6 -0.000152394 -0.000433160 0.000092872 12 1 -0.000020571 -0.000008077 0.000032866 13 1 -0.000083359 -0.000107230 -0.000320314 14 6 -0.000023535 0.000011986 -0.000053746 15 1 -0.000013096 -0.000005016 -0.000039561 16 1 0.000013853 0.000029404 -0.000008072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433171 RMS 0.000165394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.56989 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525444 0.060135 0.280171 2 1 0 1.666988 0.053186 1.348202 3 6 0 2.025524 1.043212 -0.437246 4 1 0 2.578382 1.846681 0.010949 5 1 0 1.899621 1.088456 -1.503794 6 6 0 0.728290 -1.095362 -0.269989 7 1 0 0.711954 -1.055876 -1.353958 8 1 0 1.203339 -2.029554 0.016894 9 6 0 -1.525439 0.060241 -0.280171 10 1 0 -1.666984 0.053302 -1.348202 11 6 0 -2.025452 1.043351 0.437247 12 1 0 -2.578255 1.846858 -0.010948 13 1 0 -1.899546 1.088586 1.503795 14 6 0 -0.728366 -1.095312 0.269988 15 1 0 -0.712027 -1.055828 1.353958 16 1 0 -1.203479 -2.029471 -0.016896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.315754 2.072806 0.000000 4 H 2.091149 2.415679 1.073356 0.000000 5 H 2.092841 3.042989 1.074906 1.824848 0.000000 6 C 1.507748 2.195190 2.506849 3.486744 2.768276 7 H 2.139538 3.073073 2.640455 3.710979 2.455843 8 H 2.130696 2.514986 3.213118 4.112903 3.538260 9 C 3.101914 3.583747 3.687852 4.485250 3.779619 10 H 3.583747 4.287886 3.929934 4.804855 3.717045 11 C 3.687852 3.929934 4.144291 4.692798 4.379026 12 H 4.485250 4.804855 4.692798 5.156683 4.780704 13 H 3.779619 3.717045 4.379026 4.780704 4.845540 14 C 2.532749 2.866935 3.557721 4.433622 3.849865 15 H 2.721152 2.624816 3.886974 4.588575 4.425540 16 H 3.449887 3.800070 4.477112 5.415514 4.643443 6 7 8 9 10 6 C 0.000000 7 H 1.084812 0.000000 8 H 1.086594 1.751783 0.000000 9 C 2.532749 2.721152 3.449887 0.000000 10 H 2.866935 2.624816 3.800070 1.077392 0.000000 11 C 3.557721 3.886974 4.477112 1.315754 2.072806 12 H 4.433622 4.588575 5.415514 2.091149 2.415679 13 H 3.849865 4.425540 4.643443 2.092841 3.042989 14 C 1.553519 2.171009 2.160635 1.507748 2.195190 15 H 2.171009 3.059499 2.530713 2.139538 3.073073 16 H 2.160635 2.530713 2.407054 2.130696 2.514986 11 12 13 14 15 11 C 0.000000 12 H 1.073356 0.000000 13 H 1.074906 1.824848 0.000000 14 C 2.506849 3.486744 2.768276 0.000000 15 H 2.640455 3.710979 2.455843 1.084812 0.000000 16 H 3.213118 4.112903 3.538260 1.086594 1.751783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4347835 2.3247008 1.8441197 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5275314248 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691471203 A.U. after 10 cycles Convg = 0.2504D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D+01 2.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-05 9.48D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.05D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-15 1.54D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132277 0.000405900 -0.000091813 2 1 -0.000051163 0.000084595 -0.000320234 3 6 0.000114674 -0.000418126 -0.000073384 4 1 0.000017939 -0.000008209 -0.000032390 5 1 0.000069980 -0.000098222 0.000329462 6 6 0.000021860 0.000007847 0.000047693 7 1 0.000012098 -0.000004105 0.000040537 8 1 -0.000014605 0.000030311 0.000005773 9 6 -0.000132249 0.000405908 0.000091814 10 1 0.000051168 0.000084591 0.000320234 11 6 -0.000114703 -0.000418118 0.000073384 12 1 -0.000017939 -0.000008208 0.000032390 13 1 -0.000069987 -0.000098217 -0.000329462 14 6 -0.000021860 0.000007849 -0.000047693 15 1 -0.000012098 -0.000004104 -0.000040537 16 1 0.000014607 0.000030310 -0.000005773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418126 RMS 0.000161592 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 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.88423 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522175 0.068304 0.279235 2 1 0 1.640778 0.080982 1.349992 3 6 0 2.046085 1.032976 -0.446177 4 1 0 2.596092 1.840491 -0.001790 5 1 0 1.943774 1.058257 -1.515933 6 6 0 0.729454 -1.092616 -0.266068 7 1 0 0.719038 -1.061094 -1.350411 8 1 0 1.204889 -2.023837 0.030010 9 6 0 -1.522170 0.068410 -0.279235 10 1 0 -1.640772 0.081096 -1.349992 11 6 0 -2.046014 1.033117 0.446178 12 1 0 -2.595965 1.840669 0.001791 13 1 0 -1.943701 1.058390 1.515934 14 6 0 -0.729529 -1.092566 0.266067 15 1 0 -0.719111 -1.061046 1.350410 16 1 0 -1.205029 -2.023753 -0.030011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.315787 2.072870 0.000000 4 H 2.091152 2.415742 1.073344 0.000000 5 H 2.092936 3.043091 1.074935 1.824839 0.000000 6 C 1.507812 2.195334 2.506811 3.486732 2.768212 7 H 2.139233 3.073454 2.638906 3.709624 2.453371 8 H 2.130689 2.522422 3.206005 4.107247 3.526357 9 C 3.095145 3.557917 3.700095 4.491918 3.810773 10 H 3.557917 4.249527 3.913550 4.781646 3.719053 11 C 3.700095 3.913550 4.188267 4.733041 4.446226 12 H 4.491918 4.781646 4.733041 5.192059 4.850247 13 H 3.810773 3.719053 4.446226 4.850246 4.929978 14 C 2.533370 2.858402 3.567808 4.442333 3.866279 15 H 2.728775 2.621699 3.906273 4.608463 4.449532 16 H 3.451084 3.799070 4.481800 5.420489 4.649916 6 7 8 9 10 6 C 0.000000 7 H 1.084852 0.000000 8 H 1.086679 1.751710 0.000000 9 C 2.533370 2.728775 3.451084 0.000000 10 H 2.858402 2.621699 3.799070 1.077380 0.000000 11 C 3.567808 3.906273 4.481800 1.315787 2.072870 12 H 4.442333 4.608463 5.420489 2.091152 2.415742 13 H 3.866279 4.449532 4.649916 2.092936 3.043091 14 C 1.552996 2.170792 2.159852 1.507812 2.195334 15 H 2.170792 3.059855 2.524322 2.139233 3.073454 16 H 2.159852 2.524322 2.410665 2.130689 2.522422 11 12 13 14 15 11 C 0.000000 12 H 1.073344 0.000000 13 H 1.074935 1.824839 0.000000 14 C 2.506811 3.486732 2.768212 0.000000 15 H 2.638906 3.709624 2.453371 1.084852 0.000000 16 H 3.206005 4.107247 3.526357 1.086679 1.751710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4824289 2.2995008 1.8337800 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3794548308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691529348 A.U. after 10 cycles Convg = 0.2469D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 9.26D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.02D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-15 1.54D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142844 0.000389744 -0.000095912 2 1 -0.000040209 0.000074847 -0.000325987 3 6 0.000073495 -0.000399975 -0.000051590 4 1 0.000015266 -0.000008176 -0.000031153 5 1 0.000055380 -0.000087869 0.000336184 6 6 0.000019641 0.000003896 0.000040227 7 1 0.000010769 -0.000002977 0.000040652 8 1 -0.000015033 0.000030502 0.000003206 9 6 -0.000142817 0.000389754 0.000095913 10 1 0.000040214 0.000074844 0.000325987 11 6 -0.000073523 -0.000399970 0.000051590 12 1 -0.000015266 -0.000008175 0.000031153 13 1 -0.000055386 -0.000087865 -0.000336184 14 6 -0.000019640 0.000003897 -0.000040226 15 1 -0.000010769 -0.000002977 -0.000040652 16 1 0.000015035 0.000030501 -0.000003206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399975 RMS 0.000157199 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 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 13.19857 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518977 0.076602 0.277889 2 1 0 1.614802 0.109212 1.350483 3 6 0 2.066636 1.022505 -0.454736 4 1 0 2.613920 1.834057 -0.014385 5 1 0 1.987729 1.027496 -1.526783 6 6 0 0.730563 -1.089753 -0.262257 7 1 0 0.725915 -1.066289 -1.346880 8 1 0 1.206373 -2.017908 0.042996 9 6 0 -1.518972 0.076707 -0.277889 10 1 0 -1.614795 0.109324 -1.350483 11 6 0 -2.066566 1.022647 0.454737 12 1 0 -2.613794 1.834237 0.014387 13 1 0 -1.987658 1.027632 1.526783 14 6 0 -0.730639 -1.089703 0.262256 15 1 0 -0.725988 -1.066240 1.346879 16 1 0 -1.206512 -2.017824 -0.042997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072939 0.000000 4 H 2.091165 2.415822 1.073334 0.000000 5 H 2.093028 3.043186 1.074958 1.824830 0.000000 6 C 1.507892 2.195524 2.506746 3.486709 2.768074 7 H 2.138930 3.073710 2.637521 3.708384 2.451219 8 H 2.130697 2.530015 3.198734 4.101477 3.514144 9 C 3.088369 3.531740 3.712465 4.498723 3.841963 10 H 3.531740 4.210168 3.897332 4.758350 3.721867 11 C 3.712465 3.897332 4.232080 4.773407 4.512621 12 H 4.498723 4.758350 4.773407 5.227794 4.919354 13 H 3.841963 3.721867 4.512621 4.919354 5.012780 14 C 2.534025 2.850040 3.577743 4.450952 3.882359 15 H 2.736549 2.619351 3.925229 4.628148 4.472798 16 H 3.452229 3.798142 4.486272 5.425266 4.656047 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086759 1.751620 0.000000 9 C 2.534025 2.736549 3.452229 0.000000 10 H 2.850040 2.619351 3.798142 1.077360 0.000000 11 C 3.577743 3.925229 4.486272 1.315827 2.072939 12 H 4.450952 4.628148 5.425266 2.091165 2.415822 13 H 3.882359 4.472798 4.656047 2.093028 3.043186 14 C 1.552490 2.170579 2.159086 1.507892 2.195524 15 H 2.170579 3.060125 2.517897 2.138930 3.073710 16 H 2.159086 2.517897 2.414417 2.130697 2.530015 11 12 13 14 15 11 C 0.000000 12 H 1.073334 0.000000 13 H 1.074958 1.824830 0.000000 14 C 2.506746 3.486709 2.768074 0.000000 15 H 2.637521 3.708384 2.451219 1.084887 0.000000 16 H 3.198734 4.101477 3.514144 1.086759 1.751620 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): 5.5329607 2.2746884 1.8233291 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2347218151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691579069 A.U. after 10 cycles Convg = 0.2507D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 3.95D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-15 1.53D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154755 0.000370201 -0.000099136 2 1 -0.000028185 0.000063912 -0.000328679 3 6 0.000027338 -0.000378012 -0.000027328 4 1 0.000012401 -0.000007864 -0.000029054 5 1 0.000039511 -0.000076202 0.000340118 6 6 0.000016902 -0.000000227 0.000031359 7 1 0.000009119 -0.000001685 0.000039831 8 1 -0.000015101 0.000029869 0.000000416 9 6 -0.000154729 0.000370211 0.000099137 10 1 0.000028190 0.000063909 0.000328679 11 6 -0.000027365 -0.000378010 0.000027328 12 1 -0.000012401 -0.000007863 0.000029054 13 1 -0.000039517 -0.000076199 -0.000340118 14 6 -0.000016902 -0.000000226 -0.000031359 15 1 -0.000009120 -0.000001684 -0.000039831 16 1 0.000015103 0.000029868 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378012 RMS 0.000152246 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 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 13.51291 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001432 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31439 3 -0.00465 0.62867 4 -0.00965 0.94294 5 -0.01552 1.25720 6 -0.02167 1.57143 7 -0.02767 1.88564 8 -0.03325 2.19979 9 -0.03822 2.51385 10 -0.04255 2.82779 11 -0.04630 3.14173 12 -0.04955 3.45579 13 -0.05240 3.76998 14 -0.05491 4.08425 15 -0.05712 4.39856 16 -0.05907 4.71289 17 -0.06079 5.02722 18 -0.06231 5.34155 19 -0.06364 5.65588 20 -0.06481 5.97021 21 -0.06584 6.28455 22 -0.06674 6.59889 23 -0.06754 6.91323 24 -0.06823 7.22759 25 -0.06884 7.54195 26 -0.06936 7.85632 27 -0.06981 8.17067 28 -0.07019 8.48500 29 -0.07050 8.79930 30 -0.07077 9.11353 31 -0.07099 9.42769 32 -0.07117 9.74177 33 -0.07132 10.05580 34 -0.07145 10.36986 35 -0.07156 10.68401 36 -0.07167 10.99825 37 -0.07176 11.31254 38 -0.07185 11.62687 39 -0.07194 11.94120 40 -0.07201 12.25555 41 -0.07208 12.56989 42 -0.07215 12.88423 43 -0.07221 13.19857 44 -0.07226 13.51291 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518977 0.076602 0.277889 2 1 0 1.614802 0.109212 1.350483 3 6 0 2.066636 1.022505 -0.454736 4 1 0 2.613920 1.834057 -0.014385 5 1 0 1.987729 1.027496 -1.526783 6 6 0 0.730563 -1.089753 -0.262257 7 1 0 0.725915 -1.066289 -1.346880 8 1 0 1.206373 -2.017908 0.042996 9 6 0 -1.518972 0.076707 -0.277889 10 1 0 -1.614795 0.109324 -1.350483 11 6 0 -2.066566 1.022647 0.454737 12 1 0 -2.613794 1.834237 0.014387 13 1 0 -1.987658 1.027632 1.526783 14 6 0 -0.730639 -1.089703 0.262256 15 1 0 -0.725988 -1.066240 1.346879 16 1 0 -1.206512 -2.017824 -0.042997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072939 0.000000 4 H 2.091165 2.415822 1.073334 0.000000 5 H 2.093028 3.043186 1.074958 1.824830 0.000000 6 C 1.507892 2.195524 2.506746 3.486709 2.768074 7 H 2.138930 3.073710 2.637521 3.708384 2.451219 8 H 2.130697 2.530015 3.198734 4.101477 3.514144 9 C 3.088369 3.531740 3.712465 4.498723 3.841963 10 H 3.531740 4.210168 3.897332 4.758350 3.721867 11 C 3.712465 3.897332 4.232080 4.773407 4.512621 12 H 4.498723 4.758350 4.773407 5.227794 4.919354 13 H 3.841963 3.721867 4.512621 4.919354 5.012780 14 C 2.534025 2.850040 3.577743 4.450952 3.882359 15 H 2.736549 2.619351 3.925229 4.628148 4.472798 16 H 3.452229 3.798142 4.486272 5.425266 4.656047 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086759 1.751620 0.000000 9 C 2.534025 2.736549 3.452229 0.000000 10 H 2.850040 2.619351 3.798142 1.077360 0.000000 11 C 3.577743 3.925229 4.486272 1.315827 2.072939 12 H 4.450952 4.628148 5.425266 2.091165 2.415822 13 H 3.882359 4.472798 4.656047 2.093028 3.043186 14 C 1.552490 2.170579 2.159086 1.507892 2.195524 15 H 2.170579 3.060125 2.517897 2.138930 3.073710 16 H 2.159086 2.517897 2.414417 2.130697 2.530015 11 12 13 14 15 11 C 0.000000 12 H 1.073334 0.000000 13 H 1.074958 1.824830 0.000000 14 C 2.506746 3.486709 2.768074 0.000000 15 H 2.637521 3.708384 2.451219 1.084887 0.000000 16 H 3.198734 4.101477 3.514144 1.086759 1.751620 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): 5.5329607 2.2746884 1.8233291 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51983 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28986 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35860 0.36337 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89773 0.93256 Alpha virt. eigenvalues -- 0.94329 0.95039 1.01877 1.02722 1.05434 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40118 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62996 1.66644 Alpha virt. eigenvalues -- 1.71654 1.77845 1.97616 2.18225 2.27656 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267893 0.398271 0.548313 -0.051179 -0.054759 0.268841 2 H 0.398271 0.462422 -0.040426 -0.002170 0.002328 -0.041344 3 C 0.548313 -0.040426 5.185864 0.396278 0.399826 -0.078619 4 H -0.051179 -0.002170 0.396278 0.467699 -0.021811 0.002621 5 H -0.054759 0.002328 0.399826 -0.021811 0.471517 -0.002003 6 C 0.268841 -0.041344 -0.078619 0.002621 -0.002003 5.459645 7 H -0.049951 0.002264 0.001887 0.000054 0.002350 0.391173 8 H -0.048455 -0.000441 0.000914 -0.000063 0.000067 0.387636 9 C 0.001076 0.000144 0.000818 0.000007 0.000060 -0.091707 10 H 0.000144 0.000013 0.000025 0.000000 0.000032 -0.000211 11 C 0.000818 0.000025 -0.000011 0.000009 0.000002 0.000743 12 H 0.000007 0.000000 0.000009 0.000000 0.000000 -0.000071 13 H 0.000060 0.000032 0.000002 0.000000 0.000000 -0.000006 14 C -0.091707 -0.000211 0.000743 -0.000071 -0.000006 0.246647 15 H -0.001501 0.001932 0.000117 0.000000 0.000006 -0.041275 16 H 0.003914 -0.000032 -0.000048 0.000001 0.000000 -0.044729 7 8 9 10 11 12 1 C -0.049951 -0.048455 0.001076 0.000144 0.000818 0.000007 2 H 0.002264 -0.000441 0.000144 0.000013 0.000025 0.000000 3 C 0.001887 0.000914 0.000818 0.000025 -0.000011 0.000009 4 H 0.000054 -0.000063 0.000007 0.000000 0.000009 0.000000 5 H 0.002350 0.000067 0.000060 0.000032 0.000002 0.000000 6 C 0.391173 0.387636 -0.091707 -0.000211 0.000743 -0.000071 7 H 0.500307 -0.023300 -0.001501 0.001932 0.000117 0.000000 8 H -0.023300 0.504488 0.003914 -0.000032 -0.000048 0.000001 9 C -0.001501 0.003914 5.267893 0.398271 0.548313 -0.051179 10 H 0.001932 -0.000032 0.398271 0.462422 -0.040426 -0.002170 11 C 0.000117 -0.000048 0.548313 -0.040426 5.185864 0.396278 12 H 0.000000 0.000001 -0.051179 -0.002170 0.396278 0.467699 13 H 0.000006 0.000000 -0.054759 0.002328 0.399826 -0.021811 14 C -0.041275 -0.044729 0.268841 -0.041344 -0.078619 0.002621 15 H 0.002894 -0.000989 -0.049951 0.002264 0.001887 0.000054 16 H -0.000989 -0.001539 -0.048455 -0.000441 0.000914 -0.000063 13 14 15 16 1 C 0.000060 -0.091707 -0.001501 0.003914 2 H 0.000032 -0.000211 0.001932 -0.000032 3 C 0.000002 0.000743 0.000117 -0.000048 4 H 0.000000 -0.000071 0.000000 0.000001 5 H 0.000000 -0.000006 0.000006 0.000000 6 C -0.000006 0.246647 -0.041275 -0.044729 7 H 0.000006 -0.041275 0.002894 -0.000989 8 H 0.000000 -0.044729 -0.000989 -0.001539 9 C -0.054759 0.268841 -0.049951 -0.048455 10 H 0.002328 -0.041344 0.002264 -0.000441 11 C 0.399826 -0.078619 0.001887 0.000914 12 H -0.021811 0.002621 0.000054 -0.000063 13 H 0.471517 -0.002003 0.002350 0.000067 14 C -0.002003 5.459645 0.391173 0.387636 15 H 0.002350 0.391173 0.500307 -0.023300 16 H 0.000067 0.387636 -0.023300 0.504488 Mulliken atomic charges: 1 1 C -0.191787 2 H 0.217193 3 C -0.415692 4 H 0.208625 5 H 0.202392 6 C -0.457341 7 H 0.214033 8 H 0.222577 9 C -0.191787 10 H 0.217193 11 C -0.415692 12 H 0.208625 13 H 0.202392 14 C -0.457341 15 H 0.214033 16 H 0.222577 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025406 3 C -0.004675 6 C -0.020731 9 C 0.025406 11 C -0.004675 14 C -0.020731 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.010921 2 H 0.012443 3 C -0.129374 4 H 0.033174 5 H 0.035324 6 C 0.098518 7 H -0.019440 8 H -0.041565 9 C 0.010921 10 H 0.012443 11 C -0.129374 12 H 0.033174 13 H 0.035324 14 C 0.098518 15 H -0.019440 16 H -0.041565 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.023363 2 H 0.000000 3 C -0.060876 4 H 0.000000 5 H 0.000000 6 C 0.037513 7 H 0.000000 8 H 0.000000 9 C 0.023363 10 H 0.000000 11 C -0.060876 12 H 0.000000 13 H 0.000000 14 C 0.037513 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 723.7174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9477 YY= -38.1945 ZZ= -36.3207 XY= 0.0001 XZ= 0.5874 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1267 YY= 0.6265 ZZ= 2.5003 XY= 0.0001 XZ= 0.5874 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= -0.6049 ZZZ= 0.0000 XYY= -0.0005 XXY= 7.6828 XXZ= -0.0001 XZZ= 0.0000 YZZ= 1.1669 YYZ= 0.0001 XYZ= -0.9340 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.2306 YYYY= -258.7817 ZZZZ= -99.8145 XXXY= 0.0098 XXXZ= 37.9894 YYYX= 0.0047 YYYZ= -0.0012 ZZZX= 28.6638 ZZZY= -0.0010 XXYY= -131.7719 XXZZ= -117.7586 YYZZ= -63.0218 XXYZ= -0.0005 YYXZ= 11.5287 ZZXY= 0.0019 N-N= 2.192347218151D+02 E-N=-9.767307088993D+02 KE= 2.312753270304D+02 Exact polarizability: 49.843 0.000 62.042 -6.374 0.000 55.822 Approx polarizability: 36.615 0.001 52.551 -4.478 0.000 52.013 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154755 0.000370201 -0.000099136 2 1 -0.000028185 0.000063912 -0.000328679 3 6 0.000027338 -0.000378012 -0.000027328 4 1 0.000012401 -0.000007864 -0.000029054 5 1 0.000039511 -0.000076202 0.000340118 6 6 0.000016902 -0.000000227 0.000031359 7 1 0.000009119 -0.000001685 0.000039831 8 1 -0.000015101 0.000029869 0.000000416 9 6 -0.000154729 0.000370211 0.000099137 10 1 0.000028190 0.000063909 0.000328679 11 6 -0.000027365 -0.000378010 0.000027328 12 1 -0.000012401 -0.000007863 0.000029054 13 1 -0.000039517 -0.000076199 -0.000340118 14 6 -0.000016902 -0.000000226 -0.000031359 15 1 -0.000009120 -0.000001684 -0.000039831 16 1 0.000015103 0.000029868 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378012 RMS 0.000152246 This type of calculation cannot be archived. IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 0 hours 10 minutes 7.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 25 15:52:14 2012.