Entering Link 1 = C:\G09W\l1.exe PID= 3464. 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 06-Dec-2012 ****************************************** %chk=H:\yr 3\computational lab\Module_3\cope rearrangement\transition structures \chair\Chair_TS_IRC_calc_50_points.chk ---------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g ---------------------------------------------- 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//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; 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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.41245 -0.00033 0.27765 H 1.80438 -0.00053 1.27958 C 0.97685 -1.20633 -0.25694 H 1.30059 -2.12605 0.19811 H 0.82224 -1.27788 -1.31758 C 0.97734 1.20606 -0.25659 H 0.82326 1.27811 -1.31728 H 1.3013 2.12548 0.19891 C -1.4125 0.00018 -0.27773 H -1.80445 0.0001 -1.27964 C -0.97728 -1.20596 0.25697 H -1.30109 -2.12565 -0.19813 H -0.82288 -1.27757 1.31767 C -0.9769 1.20633 0.25662 H -0.82275 1.27829 1.31728 H -1.3004 2.12596 -0.19879 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 1.412455 -0.000331 0.277647 2 1 0 1.804376 -0.000526 1.279576 3 6 0 0.976849 -1.206328 -0.256938 4 1 0 1.300591 -2.126051 0.198108 5 1 0 0.822236 -1.277875 -1.317576 6 6 0 0.977342 1.206061 -0.256590 7 1 0 0.823259 1.278108 -1.317280 8 1 0 1.301301 2.125478 0.198915 9 6 0 -1.412502 0.000179 -0.277728 10 1 0 -1.804449 0.000099 -1.279637 11 6 0 -0.977279 -1.205957 0.256968 12 1 0 -1.301088 -2.125649 -0.198131 13 1 0 -0.822879 -1.277567 1.317666 14 6 0 -0.976898 1.206332 0.256620 15 1 0 -0.822746 1.278291 1.317277 16 1 0 -1.300404 2.125957 -0.198795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389231 2.121234 0.000000 4 H 2.130147 2.437464 1.075996 0.000000 5 H 2.127254 3.056373 1.074233 1.801534 0.000000 6 C 1.389285 2.121236 2.412388 3.378492 2.705492 7 H 2.127287 3.056330 2.705612 3.756667 2.555984 8 H 2.130168 2.437377 3.378461 4.251530 3.756602 9 C 2.879031 3.574003 2.676768 3.479676 2.776465 10 H 3.574017 4.424159 3.199530 4.042959 2.921324 11 C 2.676713 3.199437 2.020573 2.457383 2.392199 12 H 3.479462 4.042731 2.457154 2.631680 2.545660 13 H 2.776633 2.921430 2.392378 2.546068 3.106591 14 C 2.676842 3.199755 3.146712 4.036726 3.447646 15 H 2.777018 2.922082 3.448192 4.165410 4.022736 16 H 3.479612 4.043163 4.036506 5.000228 4.164534 6 7 8 9 10 6 C 0.000000 7 H 1.074242 0.000000 8 H 1.075994 1.801501 0.000000 9 C 2.676929 2.777120 3.479771 0.000000 10 H 3.199895 2.922255 4.043393 1.075846 0.000000 11 C 3.146762 3.448300 4.036553 1.389274 2.121305 12 H 4.036700 4.165442 5.000215 2.130233 2.437587 13 H 3.447823 4.022957 4.164668 2.127339 3.056451 14 C 2.020504 2.392253 2.457305 1.389275 2.121302 15 H 2.392194 3.106481 2.545591 2.127304 3.056383 16 H 2.457168 2.545546 2.631928 2.130194 2.437529 11 12 13 14 15 11 C 0.000000 12 H 1.076011 0.000000 13 H 1.074266 1.801546 0.000000 14 C 2.412290 3.378461 2.705420 0.000000 15 H 2.705481 3.756605 2.555858 1.074214 0.000000 16 H 3.378429 4.251605 3.756549 1.075996 1.801436 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): 4.5907053 4.0335557 2.4716102 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 231.7580304089 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 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) = -231.619322453 A.U. after 11 cycles Convg = 0.3206D-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= 2.72D-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= 4.32D-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 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50752 -0.50298 Alpha occ. eigenvalues -- -0.47902 -0.33708 -0.28106 Alpha virt. eigenvalues -- 0.14416 0.20674 0.28003 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33095 0.34109 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41866 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57356 0.88003 0.88842 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98265 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12135 1.14692 1.20025 Alpha virt. eigenvalues -- 1.26119 1.28951 1.29577 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45974 1.48861 1.61265 1.62742 1.67683 Alpha virt. eigenvalues -- 1.77721 1.95835 2.00057 2.28237 2.30810 Alpha virt. eigenvalues -- 2.75413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303750 0.407686 0.438466 -0.044484 -0.049738 0.438424 2 H 0.407686 0.468732 -0.042377 -0.002377 0.002274 -0.042377 3 C 0.438466 -0.042377 5.373124 0.387651 0.397091 -0.112829 4 H -0.044484 -0.002377 0.387651 0.471732 -0.024069 0.003384 5 H -0.049738 0.002274 0.397091 -0.024069 0.474379 0.000556 6 C 0.438424 -0.042377 -0.112829 0.003384 0.000556 5.373098 7 H -0.049736 0.002274 0.000555 -0.000042 0.001855 0.397084 8 H -0.044485 -0.002379 0.003385 -0.000062 -0.000042 0.387647 9 C -0.052650 0.000010 -0.055808 0.001082 -0.006392 -0.055790 10 H 0.000010 0.000004 0.000215 -0.000016 0.000398 0.000217 11 C -0.055806 0.000215 0.093275 -0.010538 -0.021005 -0.018447 12 H 0.001083 -0.000016 -0.010549 -0.000292 -0.000563 0.000187 13 H -0.006392 0.000398 -0.020996 -0.000562 0.000959 0.000461 14 C -0.055791 0.000218 -0.018445 0.000187 0.000461 0.093349 15 H -0.006387 0.000397 0.000460 -0.000011 -0.000005 -0.021005 16 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010550 7 8 9 10 11 12 1 C -0.049736 -0.044485 -0.052650 0.000010 -0.055806 0.001083 2 H 0.002274 -0.002379 0.000010 0.000004 0.000215 -0.000016 3 C 0.000555 0.003385 -0.055808 0.000215 0.093275 -0.010549 4 H -0.000042 -0.000062 0.001082 -0.000016 -0.010538 -0.000292 5 H 0.001855 -0.000042 -0.006392 0.000398 -0.021005 -0.000563 6 C 0.397084 0.387647 -0.055790 0.000217 -0.018447 0.000187 7 H 0.474395 -0.024076 -0.006384 0.000397 0.000460 -0.000011 8 H -0.024076 0.471766 0.001083 -0.000016 0.000187 0.000000 9 C -0.006384 0.001083 5.303764 0.407689 0.438484 -0.044476 10 H 0.000397 -0.000016 0.407689 0.468690 -0.042363 -0.002376 11 C 0.000460 0.000187 0.438484 -0.042363 5.373108 0.387639 12 H -0.000011 0.000000 -0.044476 -0.002376 0.387639 0.471748 13 H -0.000005 -0.000011 -0.049729 0.002273 0.397088 -0.024072 14 C -0.020999 -0.010543 0.438434 -0.042363 -0.112871 0.003385 15 H 0.000959 -0.000563 -0.049728 0.002273 0.000555 -0.000042 16 H -0.000564 -0.000292 -0.044479 -0.002378 0.003386 -0.000062 13 14 15 16 1 C -0.006392 -0.055791 -0.006387 0.001083 2 H 0.000398 0.000218 0.000397 -0.000016 3 C -0.020996 -0.018445 0.000460 0.000187 4 H -0.000562 0.000187 -0.000011 0.000000 5 H 0.000959 0.000461 -0.000005 -0.000011 6 C 0.000461 0.093349 -0.021005 -0.010550 7 H -0.000005 -0.020999 0.000959 -0.000564 8 H -0.000011 -0.010543 -0.000563 -0.000292 9 C -0.049729 0.438434 -0.049728 -0.044479 10 H 0.002273 -0.042363 0.002273 -0.002378 11 C 0.397088 -0.112871 0.000555 0.003386 12 H -0.024072 0.003385 -0.000042 -0.000062 13 H 0.474378 0.000556 0.001855 -0.000042 14 C 0.000556 5.373058 0.397088 0.387643 15 H 0.001855 0.397088 0.474383 -0.024080 16 H -0.000042 0.387643 -0.024080 0.471771 Mulliken atomic charges: 1 1 C -0.225033 2 H 0.207333 3 C -0.433406 4 H 0.218417 5 H 0.223850 6 C -0.433410 7 H 0.223838 8 H 0.218401 9 C -0.225112 10 H 0.207345 11 C -0.433366 12 H 0.218417 13 H 0.223840 14 C -0.433367 15 H 0.223849 16 H 0.218403 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017700 3 C 0.008861 6 C 0.008829 9 C -0.017767 11 C 0.008892 14 C 0.008885 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212364 2 H 0.027432 3 C 0.084120 4 H 0.018051 5 H -0.009711 6 C 0.084127 7 H -0.009724 8 H 0.018007 9 C -0.212463 10 H 0.027463 11 C 0.084229 12 H 0.018029 13 H -0.009719 14 C 0.084244 15 H -0.009719 16 H 0.017997 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184931 2 H 0.000000 3 C 0.092460 4 H 0.000000 5 H 0.000000 6 C 0.092410 7 H 0.000000 8 H 0.000000 9 C -0.185000 10 H 0.000000 11 C 0.092540 12 H 0.000000 13 H 0.000000 14 C 0.092521 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0003 Z= 0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3741 YY= -35.6420 ZZ= -36.8766 XY= 0.0015 XZ= 2.0261 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4099 YY= 3.3223 ZZ= 2.0876 XY= 0.0015 XZ= 2.0261 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0021 YYY= -0.0026 ZZZ= 0.0002 XYY= 0.0013 XXY= -0.0005 XXZ= 0.0001 XZZ= -0.0008 YZZ= 0.0011 YYZ= 0.0002 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6522 YYYY= -308.2144 ZZZZ= -86.4980 XXXY= 0.0091 XXXZ= 13.2417 YYYX= 0.0018 YYYZ= -0.0006 ZZZX= 2.6559 ZZZY= -0.0006 XXYY= -111.4814 XXZZ= -73.4653 YYZZ= -68.8262 XXYZ= -0.0011 YYXZ= 4.0262 ZZXY= 0.0012 N-N= 2.317580304089D+02 E-N=-1.001856837123D+03 KE= 2.312266010004D+02 Exact polarizability: 64.161 0.002 70.942 5.802 -0.001 49.763 Approx polarizability: 63.865 0.001 69.194 7.399 -0.001 45.876 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 0.000024619 0.000023136 0.000012218 2 1 -0.000002166 -0.000006212 -0.000001636 3 6 -0.000002685 0.000009145 -0.000001948 4 1 -0.000013052 0.000002129 -0.000000871 5 1 0.000014288 -0.000008626 -0.000003667 6 6 -0.000023474 -0.000022558 -0.000013849 7 1 0.000000628 0.000004031 0.000000952 8 1 -0.000005326 -0.000001122 -0.000000497 9 6 -0.000000890 -0.000022182 0.000036831 10 1 0.000009452 -0.000001707 -0.000002629 11 6 -0.000007762 -0.000003402 -0.000008725 12 1 -0.000002784 0.000015302 0.000008524 13 1 -0.000006502 0.000000120 -0.000022841 14 6 0.000021622 0.000022592 -0.000020957 15 1 -0.000002126 -0.000005685 0.000020273 16 1 -0.000003842 -0.000004960 -0.000001180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036831 RMS 0.000012973 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 1.412456 -0.007272 0.277646 2 1 0 1.804392 -0.003404 1.279571 3 6 0 0.999627 -1.202845 -0.260161 4 1 0 1.300501 -2.127165 0.200286 5 1 0 0.811711 -1.275484 -1.314763 6 6 0 0.954567 1.209552 -0.253370 7 1 0 0.833802 1.280501 -1.320082 8 1 0 1.301390 2.124365 0.196745 9 6 0 -1.412500 -0.006761 -0.277724 10 1 0 -1.804450 -0.002779 -1.279632 11 6 0 -1.000050 -1.202463 0.260192 12 1 0 -1.300986 -2.126758 -0.200303 13 1 0 -0.812349 -1.275171 1.314862 14 6 0 -0.954119 1.209818 0.253404 15 1 0 -0.833290 1.280692 1.320085 16 1 0 -1.300496 2.124847 -0.196622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075863 0.000000 3 C 1.374430 2.111179 0.000000 4 H 2.124257 2.434979 1.075595 0.000000 5 H 2.122504 3.055188 1.073674 1.805451 0.000000 6 C 1.404387 2.131518 2.412828 3.385138 2.705988 7 H 2.132120 3.057556 2.705169 3.760521 2.556086 8 H 2.136061 2.439861 3.371965 4.251532 3.752788 9 C 2.879030 3.574013 2.692449 3.476346 2.762648 10 H 3.574020 4.424167 3.215949 4.042758 2.909521 11 C 2.692392 3.215862 2.066271 2.480161 2.401727 12 H 3.476122 4.042528 2.479923 2.632148 2.535780 13 H 2.762815 2.909634 2.401913 2.536199 3.090712 14 C 2.661311 3.183443 3.146715 4.027604 3.428416 15 H 2.790861 2.933923 3.467667 4.173787 4.022746 16 H 3.482954 4.043380 4.045755 5.000232 4.156189 6 7 8 9 10 6 C 0.000000 7 H 1.075868 0.000000 8 H 1.076927 1.797640 0.000000 9 C 2.661394 2.790954 3.483105 0.000000 10 H 3.183573 2.934078 4.043597 1.075854 0.000000 11 C 3.146759 3.467764 4.045793 1.374472 2.111246 12 H 4.027568 4.173804 5.000206 2.124339 2.435101 13 H 3.428585 4.022959 4.156312 2.122587 3.055265 14 C 1.974817 2.382753 2.434528 1.404377 2.131585 15 H 2.382699 3.122447 2.555491 2.132138 3.057610 16 H 2.434398 2.555446 2.631454 2.136088 2.440015 11 12 13 14 15 11 C 0.000000 12 H 1.075611 0.000000 13 H 1.073707 1.805460 0.000000 14 C 2.412728 3.385101 2.705913 0.000000 15 H 2.705040 3.760456 2.555954 1.075840 0.000000 16 H 3.371934 4.251606 3.752731 1.076929 1.797576 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): 4.5906073 4.0327225 2.4712807 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 231.7568010047 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) = -231.620550227 A.U. after 10 cycles Convg = 0.7773D-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= 7.84D-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 9.74D-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 0.000083910 -0.003533129 0.000363360 2 1 0.000048293 -0.000139639 -0.000016800 3 6 0.012548845 0.001232570 -0.002197809 4 1 0.000046151 0.000092051 0.000010052 5 1 -0.000477674 0.000150851 0.000493828 6 6 -0.012706225 0.002317995 0.001529733 7 1 0.000400111 0.000070958 0.000253751 8 1 -0.000010176 -0.000194596 -0.000166389 9 6 -0.000061189 -0.003577387 -0.000314166 10 1 -0.000040577 -0.000135122 0.000012354 11 6 -0.012558427 0.001226492 0.002185820 12 1 -0.000061674 0.000105538 -0.000002270 13 1 0.000485463 0.000159829 -0.000519935 14 6 0.012704452 0.002360319 -0.001563658 15 1 -0.000401917 0.000061577 -0.000232610 16 1 0.000000633 -0.000198308 0.000164739 ------------------------------------------------------------------- Cartesian Forces: Max 0.012706225 RMS 0.003801308 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 0.31437 # 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 1.412460 -0.013774 0.278091 2 1 0 1.805963 -0.006085 1.279337 3 6 0 1.022397 -1.200165 -0.263528 4 1 0 1.302782 -2.128057 0.201435 5 1 0 0.800563 -1.272890 -1.310639 6 6 0 0.931607 1.213399 -0.250028 7 1 0 0.841747 1.282479 -1.321089 8 1 0 1.301749 2.123003 0.194119 9 6 0 -1.412473 -0.013279 -0.278125 10 1 0 -1.805941 -0.005446 -1.279383 11 6 0 -1.022828 -1.199791 0.263532 12 1 0 -1.303494 -2.127608 -0.201402 13 1 0 -0.801055 -1.272545 1.310659 14 6 0 -0.931167 1.213695 0.250047 15 1 0 -0.841279 1.282660 1.321114 16 1 0 -1.300979 2.123471 -0.194025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075824 0.000000 3 C 1.361259 2.102435 0.000000 4 H 2.118513 2.432659 1.075077 0.000000 5 H 2.117512 3.053457 1.072819 1.808287 0.000000 6 C 1.419888 2.142568 2.415308 3.392184 2.706234 7 H 2.136203 3.058157 2.704550 3.763295 2.555722 8 H 2.141290 2.442324 3.366143 4.251066 3.748009 9 C 2.879171 3.575482 2.708782 3.474892 2.747768 10 H 3.575458 4.426386 3.234008 4.045053 2.898491 11 C 2.708778 3.234015 2.112046 2.504795 2.410002 12 H 3.474855 4.045017 2.504751 2.637225 2.527450 13 H 2.747790 2.898524 2.410037 2.527530 3.071869 14 C 2.645761 3.168466 3.147520 4.019974 3.408479 15 H 2.801424 2.944571 3.485512 4.181348 4.019030 16 H 3.486181 4.044613 4.055793 5.001145 4.147116 6 7 8 9 10 6 C 0.000000 7 H 1.077042 0.000000 8 H 1.077799 1.792745 0.000000 9 C 2.645796 2.801476 3.486218 0.000000 10 H 3.168489 2.944612 4.044655 1.075823 0.000000 11 C 3.147546 3.485588 4.055790 1.361258 2.102453 12 H 4.019996 4.181441 5.001141 2.118525 2.432708 13 H 3.408486 4.019085 4.147070 2.117502 3.053465 14 C 1.928730 2.369899 2.411614 1.419890 2.142589 15 H 2.369896 3.132701 2.562979 2.136186 3.058166 16 H 2.411598 2.562970 2.631511 2.141309 2.442391 11 12 13 14 15 11 C 0.000000 12 H 1.075072 0.000000 13 H 1.072824 1.808287 0.000000 14 C 2.415263 3.392158 2.706144 0.000000 15 H 2.704441 3.763194 2.555543 1.077043 0.000000 16 H 3.366124 4.251085 3.747922 1.077800 1.792745 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): 4.5883208 4.0304607 2.4694992 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 231.7423541919 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) = -231.623972852 A.U. after 10 cycles Convg = 0.6494D-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 4.28D-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 0.000015341 -0.005626359 0.000693067 2 1 0.000162771 -0.000213085 -0.000034503 3 6 0.022693644 0.001864187 -0.003936754 4 1 0.000348677 0.000021093 -0.000002883 5 1 -0.000827356 0.000254063 0.000670784 6 6 -0.022911571 0.003814914 0.003339732 7 1 0.000530006 0.000133873 0.000223799 8 1 -0.000089592 -0.000251319 -0.000248750 9 6 -0.000010766 -0.005624019 -0.000688026 10 1 -0.000162705 -0.000212816 0.000035252 11 6 -0.022692052 0.001869174 0.003938407 12 1 -0.000351621 0.000019256 0.000001659 13 1 0.000828392 0.000252897 -0.000674672 14 6 0.022908242 0.003815424 -0.003340653 15 1 -0.000530173 0.000135586 -0.000224660 16 1 0.000088763 -0.000252869 0.000248202 ------------------------------------------------------------------- Cartesian Forces: Max 0.022911571 RMS 0.006826820 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 0.62862 # 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 1.412399 -0.019350 0.278777 2 1 0 1.808441 -0.008236 1.278936 3 6 0 1.045338 -1.198240 -0.267218 4 1 0 1.308611 -2.128887 0.201345 5 1 0 0.790330 -1.270298 -1.306057 6 6 0 0.908513 1.217072 -0.246380 7 1 0 0.847021 1.284139 -1.320799 8 1 0 1.300581 2.121469 0.191783 9 6 0 -1.412409 -0.018855 -0.278806 10 1 0 -1.808421 -0.007594 -1.278975 11 6 0 -1.045770 -1.197862 0.267220 12 1 0 -1.309341 -2.128437 -0.201317 13 1 0 -0.790810 -1.269969 1.306068 14 6 0 -0.908074 1.217365 0.246398 15 1 0 -0.846553 1.284336 1.320822 16 1 0 -1.299821 2.121933 -0.191699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075775 0.000000 3 C 1.350047 2.095001 0.000000 4 H 2.113508 2.430678 1.074694 0.000000 5 H 2.112709 3.051481 1.072104 1.810538 0.000000 6 C 1.434722 2.153564 2.419274 3.399408 2.706269 7 H 2.139481 3.058298 2.703992 3.765466 2.555109 8 H 2.145502 2.444477 3.360997 4.250375 3.742722 9 C 2.879312 3.577785 2.726097 3.476598 2.733754 10 H 3.577766 4.429967 3.253496 4.050570 2.889405 11 C 2.726099 3.253506 2.158322 2.532638 2.419030 12 H 3.476579 4.050551 2.532612 2.648737 2.522988 13 H 2.733771 2.889432 2.419052 2.523039 3.053391 14 C 2.629659 3.153996 3.148773 4.014116 3.388681 15 H 2.808615 2.953217 3.502043 4.189040 4.013232 16 H 3.487489 4.044958 4.065591 5.002787 4.137362 6 7 8 9 10 6 C 0.000000 7 H 1.078266 0.000000 8 H 1.078721 1.787385 0.000000 9 C 2.629685 2.808659 3.487514 0.000000 10 H 3.154012 2.953253 4.044989 1.075774 0.000000 11 C 3.148795 3.502112 4.065589 1.350047 2.095016 12 H 4.014141 4.189130 5.002791 2.113519 2.430720 13 H 3.388682 4.013277 4.137318 2.112699 3.051486 14 C 1.882238 2.353918 2.387163 1.434723 2.153581 15 H 2.353912 3.137891 2.566262 2.139465 3.058304 16 H 2.387154 2.566262 2.628526 2.145515 2.444531 11 12 13 14 15 11 C 0.000000 12 H 1.074693 0.000000 13 H 1.072105 1.810538 0.000000 14 C 2.419238 3.399389 2.706193 0.000000 15 H 2.703899 3.765381 2.554956 1.078266 0.000000 16 H 3.360980 4.250391 3.742645 1.078721 1.787383 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): 4.5849606 4.0264272 2.4666178 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 231.7198720229 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) = -231.628966344 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 9.11D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.88D-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 -0.000093930 -0.006005855 0.001168123 2 1 0.000314836 -0.000201954 -0.000059220 3 6 0.029242160 0.001575257 -0.005332531 4 1 0.000879313 -0.000032151 -0.000123014 5 1 -0.000917587 0.000290472 0.000776776 6 6 -0.029378273 0.004493965 0.004755374 7 1 0.000355036 0.000149628 0.000300524 8 1 -0.000289796 -0.000271916 -0.000262276 9 6 0.000096275 -0.006004824 -0.001163185 10 1 -0.000314840 -0.000201756 0.000059742 11 6 -0.029241716 0.001582990 0.005330142 12 1 -0.000880535 -0.000031715 0.000122559 13 1 0.000918423 0.000289277 -0.000777363 14 6 0.029376966 0.004489612 -0.004756441 15 1 -0.000355244 0.000151176 -0.000300612 16 1 0.000288912 -0.000272207 0.000261401 ------------------------------------------------------------------- Cartesian Forces: Max 0.029378273 RMS 0.008737393 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 0.94286 # 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 1.412248 -0.023820 0.279718 2 1 0 1.811902 -0.009618 1.278349 3 6 0 1.068466 -1.197085 -0.271263 4 1 0 1.318997 -2.129699 0.199756 5 1 0 0.781889 -1.268008 -1.301324 6 6 0 0.885438 1.220396 -0.242412 7 1 0 0.849051 1.285454 -1.319262 8 1 0 1.297306 2.119918 0.189883 9 6 0 -1.412257 -0.023324 -0.279744 10 1 0 -1.811882 -0.008974 -1.278384 11 6 0 -1.068898 -1.196700 0.271264 12 1 0 -1.319736 -2.129243 -0.199732 13 1 0 -0.782363 -1.267689 1.301333 14 6 0 -0.885000 1.220685 0.242430 15 1 0 -0.848584 1.285664 1.319284 16 1 0 -1.296553 2.120379 -0.189806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075727 0.000000 3 C 1.341013 2.089036 0.000000 4 H 2.109458 2.429210 1.074427 0.000000 5 H 2.108329 3.049457 1.071533 1.812247 0.000000 6 C 1.448525 2.164251 2.424572 3.406850 2.706321 7 H 2.141992 3.058084 2.703599 3.767166 2.554409 8 H 2.148696 2.446321 3.356714 4.249684 3.737298 9 C 2.879380 3.580927 2.744408 3.482310 2.721606 10 H 3.580910 4.434940 3.274493 4.060145 2.883286 11 C 2.744413 3.274506 2.205144 2.564691 2.429718 12 H 3.482300 4.060134 2.564672 2.668801 2.524293 13 H 2.721622 2.883311 2.429735 2.524331 3.036562 14 C 2.612955 3.140072 3.150480 4.010548 3.369761 15 H 2.811905 2.959326 3.516954 4.197196 4.005904 16 H 3.486495 4.044114 4.074987 5.005599 4.127537 6 7 8 9 10 6 C 0.000000 7 H 1.079427 0.000000 8 H 1.079655 1.781792 0.000000 9 C 2.612975 2.811941 3.486513 0.000000 10 H 3.140083 2.959355 4.044136 1.075726 0.000000 11 C 3.150499 3.517014 4.074984 1.341013 2.089049 12 H 4.010573 4.197277 5.005604 2.109468 2.429246 13 H 3.369759 4.005942 4.127496 2.108320 3.049460 14 C 1.835625 2.334525 2.360898 1.448525 2.164266 15 H 2.334520 3.137497 2.564443 2.141977 3.058089 16 H 2.360894 2.564446 2.621501 2.148707 2.446367 11 12 13 14 15 11 C 0.000000 12 H 1.074427 0.000000 13 H 1.071533 1.812247 0.000000 14 C 2.424541 3.406834 2.706255 0.000000 15 H 2.703519 3.767092 2.554275 1.079427 0.000000 16 H 3.356699 4.249697 3.737231 1.079654 1.781791 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): 4.5807430 4.0202490 2.4626044 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 231.6868143350 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) = -231.634832561 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 8.78D-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= 2.88D-14 2.38D-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 -0.000272244 -0.005134452 0.001593542 2 1 0.000462821 -0.000111277 -0.000087752 3 6 0.032432966 0.000844593 -0.006266999 4 1 0.001562132 -0.000067372 -0.000308144 5 1 -0.000769943 0.000256898 0.000795723 6 6 -0.032030751 0.004345854 0.005673333 7 1 0.000002000 0.000124958 0.000399671 8 1 -0.000573486 -0.000261550 -0.000219938 9 6 0.000273535 -0.005133580 -0.001589399 10 1 -0.000462835 -0.000111051 0.000088177 11 6 -0.032432574 0.000854024 0.006265106 12 1 -0.001562858 -0.000066654 0.000307612 13 1 0.000770424 0.000255798 -0.000796072 14 6 0.032030057 0.004339506 -0.005674217 15 1 -0.000002143 0.000126177 -0.000399792 16 1 0.000572898 -0.000261872 0.000219149 ------------------------------------------------------------------- Cartesian Forces: Max 0.032432966 RMS 0.009579753 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 1.25709 # 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 1.411972 -0.027165 0.280880 2 1 0 1.816343 -0.009980 1.277528 3 6 0 1.091841 -1.196586 -0.275646 4 1 0 1.334867 -2.130440 0.196480 5 1 0 0.775831 -1.266296 -1.296691 6 6 0 0.862712 1.223234 -0.238190 7 1 0 0.847772 1.286364 -1.316698 8 1 0 1.291686 2.118480 0.188508 9 6 0 -1.411980 -0.026669 -0.280904 10 1 0 -1.816323 -0.009335 -1.277559 11 6 0 -1.092272 -1.196194 0.275645 12 1 0 -1.335611 -2.129976 -0.196461 13 1 0 -0.776302 -1.265986 1.296697 14 6 0 -0.862275 1.223519 0.238207 15 1 0 -0.847306 1.286582 1.316718 16 1 0 -1.290936 2.118939 -0.188437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.334073 2.084535 0.000000 4 H 2.106379 2.428339 1.074266 0.000000 5 H 2.104483 3.047555 1.071100 1.813512 0.000000 6 C 1.461034 2.174311 2.430933 3.414528 2.706609 7 H 2.143813 3.057555 2.703405 3.768490 2.553751 8 H 2.150998 2.447769 3.353362 4.249147 3.732108 9 C 2.879290 3.584837 2.763667 3.492695 2.712013 10 H 3.584821 4.441253 3.297091 4.074540 2.880899 11 C 2.763674 3.297106 2.252614 2.601939 2.442737 12 H 3.492690 4.074535 2.601924 2.699233 2.532713 13 H 2.712029 2.880924 2.442752 2.532744 3.022379 14 C 2.595810 3.126771 3.152700 4.009765 3.352384 15 H 2.811269 2.962707 3.530161 4.206288 3.997708 16 H 3.483064 4.041847 4.083863 5.010012 4.118199 6 7 8 9 10 6 C 0.000000 7 H 1.080457 0.000000 8 H 1.080534 1.776266 0.000000 9 C 2.595825 2.811299 3.483076 0.000000 10 H 3.126779 2.962730 4.041864 1.075693 0.000000 11 C 3.152717 3.530215 4.083860 1.334073 2.084545 12 H 4.009787 4.206361 5.010017 2.106387 2.428369 13 H 3.352381 3.997741 4.118162 2.104476 3.047558 14 C 1.789562 2.312128 2.333017 1.461034 2.174324 15 H 2.312123 3.131800 2.557381 2.143800 3.057560 16 H 2.333016 2.557387 2.609985 2.151007 2.447809 11 12 13 14 15 11 C 0.000000 12 H 1.074266 0.000000 13 H 1.071100 1.813512 0.000000 14 C 2.430907 3.414515 2.706552 0.000000 15 H 2.703335 3.768425 2.553634 1.080457 0.000000 16 H 3.353348 4.249157 3.732048 1.080533 1.776265 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): 4.5761458 4.0112022 2.4573850 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 231.6410075607 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) = -231.640983814 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 7.96D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-12 4.42D-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 -0.000477486 -0.003716548 0.001853704 2 1 0.000580958 0.000026231 -0.000120224 3 6 0.033101760 0.000147213 -0.006697236 4 1 0.002272757 -0.000072004 -0.000508695 5 1 -0.000467754 0.000165229 0.000741103 6 6 -0.031428057 0.003595306 0.005998975 7 1 -0.000371800 0.000075889 0.000465959 8 1 -0.000842990 -0.000223584 -0.000151693 9 6 0.000478362 -0.003715910 -0.001850113 10 1 -0.000580924 0.000026484 0.000120571 11 6 -0.033101538 0.000157288 0.006695683 12 1 -0.002273221 -0.000071029 0.000508157 13 1 0.000468037 0.000164311 -0.000741331 14 6 0.031427628 0.003588281 -0.005999781 15 1 0.000371667 0.000076801 -0.000466065 16 1 0.000842602 -0.000223958 0.000150986 ------------------------------------------------------------------- Cartesian Forces: Max 0.033101760 RMS 0.009579446 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= -0.0033141268 Current lowest Hessian eigenvalue = 0.0004401330 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.57129 # 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 1.411563 -0.029469 0.282204 2 1 0 1.821746 -0.009128 1.276402 3 6 0 1.115612 -1.196550 -0.280316 4 1 0 1.356976 -2.130945 0.191430 5 1 0 0.772617 -1.265435 -1.292350 6 6 0 0.840820 1.225467 -0.233862 7 1 0 0.843553 1.286792 -1.313438 8 1 0 1.283907 2.117240 0.187630 9 6 0 -1.411571 -0.028973 -0.282225 10 1 0 -1.821725 -0.008480 -1.276431 11 6 0 -1.116043 -1.196151 0.280314 12 1 0 -1.357723 -2.130472 -0.191415 13 1 0 -0.773086 -1.265131 1.292355 14 6 0 -0.840382 1.225746 0.233879 15 1 0 -0.843088 1.287017 1.313458 16 1 0 -1.283161 2.117695 -0.187564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075683 0.000000 3 C 1.328944 2.081337 0.000000 4 H 2.104143 2.428020 1.074195 0.000000 5 H 2.101210 3.045893 1.070796 1.814438 0.000000 6 C 1.472053 2.183424 2.437999 3.422396 2.707331 7 H 2.145053 3.056720 2.703395 3.769503 2.553299 8 H 2.152580 2.448701 3.350895 4.248815 3.727498 9 C 2.879005 3.589435 2.783863 3.508203 2.705525 10 H 3.589420 4.448801 3.321401 4.094339 2.882846 11 C 2.783872 3.321418 2.300998 2.645291 2.458680 12 H 3.508201 4.094338 2.645279 2.741562 2.549254 13 H 2.705542 2.882872 2.458694 2.549281 3.011627 14 C 2.578597 3.114273 3.155603 4.012177 3.337233 15 H 2.807147 2.963563 3.541854 4.216835 3.989454 16 H 3.477432 4.038195 4.092302 5.016463 4.110029 6 7 8 9 10 6 C 0.000000 7 H 1.081319 0.000000 8 H 1.081314 1.771090 0.000000 9 C 2.578609 2.807173 3.477441 0.000000 10 H 3.114277 2.963580 4.038207 1.075682 0.000000 11 C 3.155618 3.541901 4.092299 1.328944 2.081346 12 H 4.012196 4.216900 5.016467 2.104150 2.428046 13 H 3.337231 3.989485 4.109997 2.101203 3.045895 14 C 1.745056 2.287696 2.304237 1.472053 2.183434 15 H 2.287692 3.121753 2.545755 2.145041 3.056724 16 H 2.304237 2.545762 2.594342 2.152588 2.448735 11 12 13 14 15 11 C 0.000000 12 H 1.074194 0.000000 13 H 1.070796 1.814438 0.000000 14 C 2.437977 3.422385 2.707282 0.000000 15 H 2.703333 3.769446 2.553196 1.081319 0.000000 16 H 3.350883 4.248823 3.727446 1.081314 1.771089 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): 4.5718244 3.9981061 2.4507691 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 231.5777210657 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) = -231.646990391 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 7.32D-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 -0.000615710 -0.002291432 0.001909799 2 1 0.000657163 0.000174320 -0.000154551 3 6 0.032119467 -0.000259021 -0.006661376 4 1 0.002896538 -0.000033194 -0.000682318 5 1 -0.000103938 0.000039745 0.000639784 6 6 -0.028295012 0.002526779 0.005700952 7 1 -0.000643641 0.000014113 0.000471860 8 1 -0.001007542 -0.000173693 -0.000089836 9 6 0.000616415 -0.002290992 -0.001906668 10 1 -0.000657075 0.000174589 0.000154835 11 6 -0.032119354 -0.000249001 0.006660089 12 1 -0.002896831 -0.000032013 0.000681808 13 1 0.000104081 0.000039046 -0.000639945 14 6 0.028294635 0.002520076 -0.005701680 15 1 0.000643499 0.000014776 -0.000471957 16 1 0.001007304 -0.000174098 0.000089204 ------------------------------------------------------------------- Cartesian Forces: Max 0.032119467 RMS 0.008982116 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.88547 # 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 1.411082 -0.030873 0.283616 2 1 0 1.828091 -0.006932 1.274900 3 6 0 1.140039 -1.196749 -0.285216 4 1 0 1.385915 -2.130926 0.184621 5 1 0 0.772612 -1.265665 -1.288436 6 6 0 0.820409 1.227001 -0.229667 7 1 0 0.837153 1.286632 -1.309896 8 1 0 1.274605 2.116207 0.187085 9 6 0 -1.411090 -0.030376 -0.283635 10 1 0 -1.828070 -0.006282 -1.274927 11 6 0 -1.140470 -1.196342 0.285213 12 1 0 -1.386664 -2.130441 -0.184611 13 1 0 -0.773081 -1.265367 1.288439 14 6 0 -0.819972 1.227275 0.229683 15 1 0 -0.836689 1.286863 1.309915 16 1 0 -1.273860 2.116659 -0.187026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075692 0.000000 3 C 1.325255 2.079192 0.000000 4 H 2.102535 2.428081 1.074192 0.000000 5 H 2.098500 3.044525 1.070608 1.815134 0.000000 6 C 1.481419 2.191286 2.445366 3.430321 2.708627 7 H 2.145810 3.055559 2.703496 3.770202 2.553203 8 H 2.153578 2.448960 3.349157 4.248592 3.723737 9 C 2.878616 3.594701 2.805117 3.529137 2.702613 10 H 3.594686 4.457481 3.347597 4.119963 2.889598 11 C 2.805127 3.347616 2.350767 2.695586 2.478116 12 H 3.529137 4.119965 2.695576 2.797057 2.574634 13 H 2.702631 2.889626 2.478129 2.574659 3.004905 14 C 2.561923 3.102900 3.159534 4.018145 3.325020 15 H 2.800392 2.962463 3.552495 4.229366 3.982044 16 H 3.470204 4.033481 4.100636 5.025386 4.103811 6 7 8 9 10 6 C 0.000000 7 H 1.082004 0.000000 8 H 1.081972 1.766498 0.000000 9 C 2.561932 2.800414 3.470209 0.000000 10 H 3.102902 2.962476 4.033489 1.075692 0.000000 11 C 3.159547 3.552538 4.100633 1.325254 2.079200 12 H 4.018162 4.229423 5.025389 2.102541 2.428102 13 H 3.325020 3.982073 4.103784 2.098494 3.044527 14 C 1.703483 2.262717 2.275801 1.481419 2.191295 15 H 2.262713 3.108884 2.531032 2.145800 3.055564 16 H 2.275802 2.531039 2.575779 2.153584 2.448991 11 12 13 14 15 11 C 0.000000 12 H 1.074192 0.000000 13 H 1.070609 1.815135 0.000000 14 C 2.445347 3.430312 2.708585 0.000000 15 H 2.703443 3.770152 2.553113 1.082004 0.000000 16 H 3.349145 4.248599 3.723691 1.081972 1.766497 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): 4.5684952 3.9792138 2.4423739 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 231.4855070928 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) = -231.652563718 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 -0.000571144 -0.001135501 0.001781413 2 1 0.000689600 0.000303253 -0.000185242 3 6 0.030157718 -0.000336792 -0.006252529 4 1 0.003349024 0.000053263 -0.000801743 5 1 0.000252147 -0.000092532 0.000518285 6 6 -0.023385488 0.001387344 0.004838316 7 1 -0.000754720 -0.000053006 0.000415687 8 1 -0.001017282 -0.000128743 -0.000056633 9 6 0.000571747 -0.001135178 -0.001778702 10 1 -0.000689471 0.000303527 0.000185476 11 6 -0.030157621 -0.000327244 0.006251454 12 1 -0.003349185 0.000054582 0.000801282 13 1 -0.000252107 -0.000093006 -0.000518404 14 6 0.023385065 0.001381686 -0.004838960 15 1 0.000754566 -0.000052518 -0.000415774 16 1 0.001017151 -0.000129136 0.000056075 ------------------------------------------------------------------- Cartesian Forces: Max 0.030157718 RMS 0.008011116 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 2.19960 # 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 1.410702 -0.031530 0.285040 2 1 0 1.835358 -0.003347 1.272984 3 6 0 1.165427 -1.196962 -0.290279 4 1 0 1.422023 -2.129993 0.176191 5 1 0 0.776161 -1.267171 -1.285044 6 6 0 0.802315 1.227767 -0.225919 7 1 0 0.829618 1.285735 -1.306540 8 1 0 1.264818 2.115312 0.186582 9 6 0 -1.410709 -0.031032 -0.285056 10 1 0 -1.835336 -0.002694 -1.273008 11 6 0 -1.165858 -1.196547 0.290276 12 1 0 -1.422773 -2.129494 -0.176185 13 1 0 -0.776629 -1.266878 1.285047 14 6 0 -0.801878 1.228036 0.225935 15 1 0 -0.829156 1.285970 1.306558 16 1 0 -1.264074 2.115760 -0.186528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075714 0.000000 3 C 1.322643 2.077816 0.000000 4 H 2.101314 2.428255 1.074235 0.000000 5 H 2.096333 3.043461 1.070521 1.815711 0.000000 6 C 1.488974 2.197619 2.452612 3.438063 2.710561 7 H 2.146152 3.054045 2.703579 3.770494 2.553556 8 H 2.154044 2.448367 3.347900 4.248227 3.720976 9 C 2.878432 3.600723 2.827702 3.555665 2.703778 10 H 3.600709 4.467222 3.375887 4.151622 2.901545 11 C 2.827712 3.375906 2.402485 2.753446 2.501611 12 H 3.555667 4.151628 2.753437 2.866537 2.609306 13 H 2.703797 2.901575 2.501624 2.609330 3.002753 14 C 2.546667 3.093159 3.165025 4.027973 3.316523 15 H 2.792180 2.960254 3.562752 4.244330 3.976427 16 H 3.462319 4.028308 4.109424 5.037171 4.100429 6 7 8 9 10 6 C 0.000000 7 H 1.082519 0.000000 8 H 1.082499 1.762672 0.000000 9 C 2.546673 2.792198 3.462323 0.000000 10 H 3.093158 2.960262 4.028313 1.075714 0.000000 11 C 3.165037 3.562789 4.109422 1.322643 2.077822 12 H 4.027988 4.244379 5.037174 2.101319 2.428272 13 H 3.316524 3.976453 4.100407 2.096328 3.043463 14 C 1.666615 2.239103 2.249453 1.488973 2.197626 15 H 2.239100 3.095126 2.515329 2.146144 3.054049 16 H 2.249454 2.515335 2.556268 2.154049 2.448393 11 12 13 14 15 11 C 0.000000 12 H 1.074235 0.000000 13 H 1.070521 1.815712 0.000000 14 C 2.452596 3.438055 2.710526 0.000000 15 H 2.703533 3.770451 2.553478 1.082519 0.000000 16 H 3.347890 4.248232 3.720937 1.082499 1.762671 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): 4.5668450 3.9522880 2.4316124 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 231.3435490181 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) = -231.657538765 A.U. after 11 cycles Convg = 0.1698D-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 -0.000247697 -0.000335210 0.001517816 2 1 0.000683047 0.000393452 -0.000204924 3 6 0.027672376 -0.000179739 -0.005581089 4 1 0.003577802 0.000178854 -0.000854787 5 1 0.000558751 -0.000207618 0.000395163 6 6 -0.017559218 0.000365148 0.003584713 7 1 -0.000710283 -0.000119826 0.000313797 8 1 -0.000876360 -0.000098260 -0.000059890 9 6 0.000248195 -0.000334891 -0.001515505 10 1 -0.000682897 0.000393720 0.000205118 11 6 -0.027672224 -0.000170894 0.005580192 12 1 -0.003577851 0.000180228 0.000854386 13 1 -0.000558784 -0.000207883 -0.000395255 14 6 0.017558725 0.000360960 -0.003585267 15 1 0.000710120 -0.000119447 -0.000313874 16 1 0.000876297 -0.000098594 0.000059406 ------------------------------------------------------------------- Cartesian Forces: Max 0.027672376 RMS 0.006882474 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 2.51363 # 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 1.410745 -0.031594 0.286383 2 1 0 1.843479 0.001549 1.270691 3 6 0 1.191961 -1.197006 -0.295403 4 1 0 1.464985 -2.127729 0.166479 5 1 0 0.783579 -1.270026 -1.282265 6 6 0 0.787441 1.227735 -0.222969 7 1 0 0.822122 1.283921 -1.303835 8 1 0 1.255831 2.114441 0.185728 9 6 0 -1.410751 -0.031096 -0.286397 10 1 0 -1.843455 0.002205 -1.270713 11 6 0 -1.192392 -1.196583 0.295399 12 1 0 -1.465735 -2.127214 -0.166477 13 1 0 -0.784048 -1.269735 1.282267 14 6 0 -0.787005 1.228001 0.222984 15 1 0 -0.821662 1.284160 1.303852 16 1 0 -1.255087 2.114886 -0.185678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075741 0.000000 3 C 1.320806 2.076935 0.000000 4 H 2.100262 2.428243 1.074300 0.000000 5 H 2.094686 3.042675 1.070516 1.816266 0.000000 6 C 1.494609 2.202219 2.459319 3.445268 2.713104 7 H 2.146125 3.052185 2.703464 3.770205 2.554329 8 H 2.153972 2.446792 3.346827 4.247366 3.719226 9 C 2.879048 3.607715 2.851936 3.587593 2.709573 10 H 3.607701 4.477970 3.406330 4.189022 2.918906 11 C 2.851947 3.406351 2.456458 2.818742 2.529600 12 H 3.587596 4.189031 2.818734 2.949573 2.653143 13 H 2.709593 2.918938 2.529613 2.653165 3.005707 14 C 2.533910 3.085664 3.172647 4.041729 3.312499 15 H 2.783899 2.957899 3.573301 4.261849 3.973496 16 H 3.454978 4.023471 4.119310 5.051988 4.100767 6 7 8 9 10 6 C 0.000000 7 H 1.082881 0.000000 8 H 1.082899 1.759734 0.000000 9 C 2.533915 2.783913 3.454981 0.000000 10 H 3.085661 2.957903 4.023473 1.075741 0.000000 11 C 3.172658 3.573333 4.119308 1.320805 2.076940 12 H 4.041741 4.261891 5.051991 2.100266 2.428257 13 H 3.312502 3.973520 4.100750 2.094682 3.042676 14 C 1.636385 2.218917 2.227183 1.494608 2.202225 15 H 2.218914 3.082541 2.501109 2.146117 3.052189 16 H 2.227184 2.501114 2.538238 2.153976 2.446813 11 12 13 14 15 11 C 0.000000 12 H 1.074300 0.000000 13 H 1.070516 1.816267 0.000000 14 C 2.459306 3.445261 2.713075 0.000000 15 H 2.703425 3.770169 2.554264 1.082881 0.000000 16 H 3.346817 4.247370 3.719193 1.082899 1.759734 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): 4.5674387 3.9152091 2.4178539 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 231.1249179427 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) = -231.661869682 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 3.96D-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 0.000376303 0.000131109 0.001179846 2 1 0.000647179 0.000436627 -0.000207449 3 6 0.024972494 0.000074393 -0.004758658 4 1 0.003565751 0.000320198 -0.000841779 5 1 0.000793919 -0.000287416 0.000281402 6 6 -0.011858805 -0.000416480 0.002226311 7 1 -0.000566250 -0.000179790 0.000194993 8 1 -0.000642875 -0.000082342 -0.000093040 9 6 -0.000375924 0.000131551 -0.001177919 10 1 -0.000647029 0.000436880 0.000207611 11 6 -0.024972260 0.000082431 0.004757916 12 1 -0.003565706 0.000321541 0.000841446 13 1 -0.000793998 -0.000287502 -0.000281477 14 6 0.011858263 -0.000419136 -0.002226777 15 1 0.000566087 -0.000179475 -0.000195058 16 1 0.000642850 -0.000082588 0.000092633 ------------------------------------------------------------------- Cartesian Forces: Max 0.024972494 RMS 0.005807188 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 = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 2.82755 # 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 1.411648 -0.031222 0.287550 2 1 0 1.852285 0.007496 1.268167 3 6 0 1.219500 -1.196760 -0.300417 4 1 0 1.513292 -2.123866 0.156094 5 1 0 0.794969 -1.274095 -1.280178 6 6 0 0.776338 1.226950 -0.221063 7 1 0 0.815626 1.281068 -1.302119 8 1 0 1.248735 2.113498 0.184131 9 6 0 -1.411654 -0.030724 -0.287562 10 1 0 -1.852259 0.008156 -1.268188 11 6 0 -1.219931 -1.196328 0.300412 12 1 0 -1.514042 -2.123333 -0.156097 13 1 0 -0.795439 -1.273805 1.280179 14 6 0 -0.775903 1.227214 0.221078 15 1 0 -0.815168 1.281311 1.302135 16 1 0 -1.247991 2.113939 -0.184086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075766 0.000000 3 C 1.319509 2.076321 0.000000 4 H 2.099230 2.427823 1.074356 0.000000 5 H 2.093513 3.042114 1.070579 1.816859 0.000000 6 C 1.498433 2.205116 2.465169 3.451567 2.716118 7 H 2.145785 3.050085 2.702989 3.769177 2.555341 8 H 2.153384 2.444310 3.345661 4.245707 3.718318 9 C 2.881282 3.615944 2.877982 3.624001 2.720376 10 H 3.615931 4.489626 3.438620 4.230961 2.941450 11 C 2.877993 3.438641 2.512333 2.889924 2.562056 12 H 3.624005 4.230972 2.889917 3.043389 2.704865 13 H 2.720397 2.941482 2.562070 2.704887 3.014104 14 C 2.524571 3.080825 3.182647 4.058863 3.313299 15 H 2.776840 2.956191 3.584534 4.281398 3.973787 16 H 3.449325 4.019684 4.130711 5.069458 4.105348 6 7 8 9 10 6 C 0.000000 7 H 1.083122 0.000000 8 H 1.083193 1.757686 0.000000 9 C 2.524574 2.776850 3.449326 0.000000 10 H 3.080820 2.956191 4.019683 1.075765 0.000000 11 C 3.182656 3.584561 4.130711 1.319509 2.076325 12 H 4.058874 4.281432 5.069460 2.099233 2.427834 13 H 3.313304 3.973810 4.105336 2.093510 3.042115 14 C 1.613983 2.203631 2.210435 1.498433 2.205120 15 H 2.203629 3.072723 2.490414 2.145779 3.050089 16 H 2.210436 2.490419 2.523732 2.153387 2.444328 11 12 13 14 15 11 C 0.000000 12 H 1.074356 0.000000 13 H 1.070579 1.816859 0.000000 14 C 2.465159 3.451561 2.716095 0.000000 15 H 2.702957 3.769147 2.555286 1.083122 0.000000 16 H 3.345653 4.245709 3.718291 1.083193 1.757686 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): 4.5705770 3.8672690 2.4008130 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 230.8101053672 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) = -231.665611404 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= 7.02D-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 0.001196540 0.000350487 0.000831298 2 1 0.000595188 0.000437625 -0.000191809 3 6 0.022283121 0.000310482 -0.003897986 4 1 0.003344570 0.000441197 -0.000773256 5 1 0.000948834 -0.000323545 0.000184260 6 6 -0.007276490 -0.000919906 0.001068251 7 1 -0.000401717 -0.000225745 0.000090745 8 1 -0.000406008 -0.000074645 -0.000139341 9 6 -0.001196278 0.000351142 -0.000829734 10 1 -0.000595055 0.000437858 0.000191945 11 6 -0.022282814 0.000317700 0.003897384 12 1 -0.003344456 0.000442438 0.000772992 13 1 -0.000948932 -0.000323493 -0.000184325 14 6 0.007275935 -0.000921319 -0.001068637 15 1 0.000401560 -0.000225475 -0.000090798 16 1 0.000406002 -0.000074802 0.000139009 ------------------------------------------------------------------- Cartesian Forces: Max 0.022283121 RMS 0.004928693 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 = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 3.14146 # 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 1.413797 -0.030560 0.288465 2 1 0 1.861547 0.014127 1.265626 3 6 0 1.247641 -1.196191 -0.305132 4 1 0 1.564468 -2.118454 0.145795 5 1 0 0.810036 -1.279016 -1.278803 6 6 0 0.768722 1.225527 -0.220202 7 1 0 0.810458 1.277186 -1.301448 8 1 0 1.243830 2.112461 0.181550 9 6 0 -1.413802 -0.030061 -0.288475 10 1 0 -1.861519 0.014790 -1.265644 11 6 0 -1.248071 -1.195749 0.305125 12 1 0 -1.565217 -2.117902 -0.145801 13 1 0 -0.810507 -1.278724 1.278803 14 6 0 -0.768287 1.225790 0.220216 15 1 0 -0.810003 1.277434 1.301463 16 1 0 -1.243087 2.112901 -0.181510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075789 0.000000 3 C 1.318582 2.075820 0.000000 4 H 2.098179 2.426969 1.074376 0.000000 5 H 2.092725 3.041712 1.070698 1.817499 0.000000 6 C 1.500873 2.206681 2.470080 3.456787 2.719389 7 H 2.145237 3.047946 2.702104 3.767415 2.556302 8 H 2.152408 2.441270 3.344256 4.243198 3.717919 9 C 2.885858 3.625617 2.905755 3.663342 2.736073 10 H 3.625604 4.502060 3.472165 4.275544 2.968385 11 C 2.905767 3.472187 2.569239 2.964312 2.598377 12 H 3.663346 4.275557 2.964305 3.143240 2.762109 13 H 2.736094 2.968419 2.598391 2.762131 3.027790 14 C 2.518842 3.078480 3.194674 4.078143 3.318465 15 H 2.771696 2.955403 3.596368 4.301829 3.977152 16 H 3.445915 4.017188 4.143560 5.088600 4.113935 6 7 8 9 10 6 C 0.000000 7 H 1.083284 0.000000 8 H 1.083413 1.756353 0.000000 9 C 2.518844 2.771704 3.445916 0.000000 10 H 3.078474 2.955400 4.017186 1.075789 0.000000 11 C 3.194683 3.596391 4.143561 1.318582 2.075823 12 H 4.078152 4.301857 5.088603 2.098181 2.426978 13 H 3.318472 3.977173 4.113928 2.092722 3.041713 14 C 1.598864 2.193294 2.199158 1.500872 2.206684 15 H 2.193293 3.066112 2.483890 2.145232 3.047949 16 H 2.199159 2.483893 2.513278 2.152410 2.441285 11 12 13 14 15 11 C 0.000000 12 H 1.074376 0.000000 13 H 1.070698 1.817500 0.000000 14 C 2.470071 3.456782 2.719371 0.000000 15 H 2.702078 3.767390 2.556258 1.083284 0.000000 16 H 3.344249 4.243199 3.717897 1.083413 1.756353 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): 4.5762203 3.8100026 2.3808397 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 230.4018174302 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) = -231.668863732 A.U. after 10 cycles Convg = 0.9557D-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= 4.33D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-14 2.09D-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 0.002010588 0.000436262 0.000524354 2 1 0.000538923 0.000412690 -0.000164157 3 6 0.019752783 0.000479240 -0.003096697 4 1 0.002993525 0.000511036 -0.000667904 5 1 0.001027492 -0.000321104 0.000109158 6 6 -0.004241858 -0.001199815 0.000266569 7 1 -0.000276187 -0.000254189 0.000018575 8 1 -0.000234074 -0.000068265 -0.000182001 9 6 -0.002010419 0.000437147 -0.000523117 10 1 -0.000538814 0.000412901 0.000164274 11 6 -0.019752428 0.000485684 0.003096219 12 1 -0.002993372 0.000512135 0.000667703 13 1 -0.001027590 -0.000320954 -0.000109216 14 6 0.004241314 -0.001200444 -0.000266886 15 1 0.000276043 -0.000253966 -0.000018614 16 1 0.000234074 -0.000068357 0.000181741 ------------------------------------------------------------------- Cartesian Forces: Max 0.019752783 RMS 0.004260069 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 3.45549 # 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 1.417358 -0.029695 0.289104 2 1 0 1.871073 0.021164 1.263237 3 6 0 1.276016 -1.195324 -0.309415 4 1 0 1.616197 -2.111807 0.136198 5 1 0 0.828205 -1.284360 -1.278065 6 6 0 0.763643 1.223582 -0.220195 7 1 0 0.806290 1.272383 -1.301655 8 1 0 1.240592 2.111381 0.177926 9 6 0 -1.417363 -0.029194 -0.289113 10 1 0 -1.871044 0.021831 -1.263253 11 6 0 -1.276445 -1.194873 0.309408 12 1 0 -1.616944 -2.111236 -0.136208 13 1 0 -0.828678 -1.284065 1.278065 14 6 0 -0.763209 1.223844 0.220209 15 1 0 -0.805838 1.272634 1.301670 16 1 0 -1.239848 2.111820 -0.177890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.317913 2.075372 0.000000 4 H 2.097166 2.425848 1.074354 0.000000 5 H 2.092201 3.041411 1.070862 1.818170 0.000000 6 C 1.502475 2.207438 2.474185 3.461024 2.722688 7 H 2.144604 3.045978 2.700881 3.765117 2.556946 8 H 2.151235 2.438118 3.342612 4.240063 3.717665 9 C 2.893091 3.636776 2.935057 3.704140 2.756092 10 H 3.636764 4.515152 3.506459 4.321079 2.998716 11 C 2.935068 3.506481 2.626405 3.039433 2.637733 12 H 3.704145 4.321092 3.039426 3.244596 2.822466 13 H 2.756114 2.998750 2.637747 2.822487 3.046156 14 C 2.516143 3.077953 3.208008 4.098194 3.326938 15 H 2.768383 2.955251 3.608396 4.321922 3.982882 16 H 3.444548 4.015660 4.157411 5.108294 4.125684 6 7 8 9 10 6 C 0.000000 7 H 1.083400 0.000000 8 H 1.083590 1.755476 0.000000 9 C 2.516144 2.768389 3.444548 0.000000 10 H 3.077946 2.955245 4.015656 1.075816 0.000000 11 C 3.208016 3.608415 4.157413 1.317912 2.075374 12 H 4.098202 4.321945 5.108296 2.097168 2.425855 13 H 3.326945 3.982901 4.125681 2.092199 3.041412 14 C 1.589098 2.186722 2.191969 1.502475 2.207441 15 H 2.186721 3.062067 2.480760 2.144600 3.045982 16 H 2.191970 2.480762 2.505830 2.151237 2.438129 11 12 13 14 15 11 C 0.000000 12 H 1.074354 0.000000 13 H 1.070862 1.818170 0.000000 14 C 2.474179 3.461020 2.722674 0.000000 15 H 2.700860 3.765098 2.556910 1.083400 0.000000 16 H 3.342606 4.240064 3.717647 1.083590 1.755476 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): 4.5841515 3.7462672 2.3587104 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 229.9223376794 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) = -231.671714715 A.U. after 10 cycles Convg = 0.8825D-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 0.002639748 0.000474029 0.000283507 2 1 0.000483571 0.000379320 -0.000133691 3 6 0.017445412 0.000587808 -0.002407386 4 1 0.002600276 0.000526401 -0.000548104 5 1 0.001045223 -0.000294721 0.000057179 6 6 -0.002513674 -0.001348256 -0.000218462 7 1 -0.000204652 -0.000267987 -0.000024024 8 1 -0.000139721 -0.000060611 -0.000213658 9 6 -0.002639638 0.000475097 -0.000282551 10 1 -0.000483484 0.000379509 0.000133790 11 6 -0.017445032 0.000593548 0.002407016 12 1 -0.002600111 0.000527350 0.000547960 13 1 -0.001045308 -0.000294510 -0.000057232 14 6 0.002513146 -0.001348498 0.000218202 15 1 0.000204521 -0.000267817 0.000023994 16 1 0.000139723 -0.000060664 0.000213460 ------------------------------------------------------------------- Cartesian Forces: Max 0.017445412 RMS 0.003736285 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 3.76966 # 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 1.422265 -0.028651 0.289483 2 1 0 1.880722 0.028503 1.261082 3 6 0 1.304425 -1.194195 -0.313214 4 1 0 1.667048 -2.104284 0.127661 5 1 0 0.848880 -1.289807 -1.277840 6 6 0 0.760107 1.221175 -0.220843 7 1 0 0.802541 1.266743 -1.302545 8 1 0 1.238234 2.110319 0.173268 9 6 0 -1.422270 -0.028148 -0.289490 10 1 0 -1.880691 0.029174 -1.261096 11 6 0 -1.304853 -1.193734 0.313206 12 1 0 -1.667792 -2.103695 -0.127673 13 1 0 -0.849355 -1.289507 1.277839 14 6 0 -0.759674 1.221437 0.220856 15 1 0 -0.802091 1.266997 1.302559 16 1 0 -1.237490 2.110756 -0.173236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.317430 2.074973 0.000000 4 H 2.096272 2.424681 1.074304 0.000000 5 H 2.091838 3.041178 1.071059 1.818847 0.000000 6 C 1.503646 2.207792 2.477665 3.464488 2.725831 7 H 2.143982 3.044322 2.699422 3.762537 2.557089 8 H 2.150015 2.435176 3.340786 4.236607 3.717279 9 C 2.902859 3.649279 2.965652 3.745429 2.779702 10 H 3.649268 4.528753 3.541197 4.366548 3.031592 11 C 2.965663 3.541218 2.683418 3.113796 2.679408 12 H 3.745435 4.366562 3.113790 3.344601 2.884257 13 H 2.779723 3.031625 2.679421 2.884277 3.068468 14 C 2.515609 3.078449 3.221958 4.118019 3.337646 15 H 2.766367 2.955178 3.620165 4.340803 3.990165 16 H 3.444629 4.014510 4.171765 5.127713 4.139676 6 7 8 9 10 6 C 0.000000 7 H 1.083493 0.000000 8 H 1.083746 1.754842 0.000000 9 C 2.515609 2.766371 3.444629 0.000000 10 H 3.078442 2.955170 4.014505 1.075850 0.000000 11 C 3.221965 3.620182 4.171767 1.317430 2.074975 12 H 4.118026 4.340821 5.127716 2.096273 2.424687 13 H 3.337655 3.990183 4.139676 2.091837 3.041178 14 C 1.582667 2.182504 2.187239 1.503645 2.207793 15 H 2.182503 3.059643 2.479802 2.143979 3.044324 16 H 2.187239 2.479804 2.499855 2.150016 2.435186 11 12 13 14 15 11 C 0.000000 12 H 1.074304 0.000000 13 H 1.071059 1.818848 0.000000 14 C 2.477660 3.464485 2.725820 0.000000 15 H 2.699405 3.762522 2.557061 1.083493 0.000000 16 H 3.340781 4.236606 3.717264 1.083746 1.754842 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): 4.5942006 3.6788026 2.3352356 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 229.3989877104 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) = -231.674225258 A.U. after 10 cycles Convg = 0.8190D-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 0.003010184 0.000500453 0.000107936 2 1 0.000428763 0.000347267 -0.000106347 3 6 0.015369165 0.000657382 -0.001838446 4 1 0.002223486 0.000505647 -0.000432044 5 1 0.001021418 -0.000258881 0.000024326 6 6 -0.001605285 -0.001429394 -0.000506436 7 1 -0.000173019 -0.000273313 -0.000048151 8 1 -0.000098612 -0.000052904 -0.000235928 9 6 -0.003010102 0.000501623 -0.000107215 10 1 -0.000428693 0.000347434 0.000106431 11 6 -0.015368774 0.000662489 0.001838165 12 1 -0.002223324 0.000506457 0.000431945 13 1 -0.001021486 -0.000258636 -0.000024373 14 6 0.001604767 -0.001429488 0.000506225 15 1 0.000172899 -0.000273196 0.000048130 16 1 0.000098613 -0.000052939 0.000235782 ------------------------------------------------------------------- Cartesian Forces: Max 0.015369165 RMS 0.003299037 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 4.08390 # 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 1.428309 -0.027422 0.289632 2 1 0 1.890334 0.036156 1.259185 3 6 0 1.332773 -1.192827 -0.316518 4 1 0 1.716382 -2.096149 0.120343 5 1 0 0.871582 -1.295181 -1.278006 6 6 0 0.757416 1.218325 -0.222036 7 1 0 0.798711 1.260274 -1.304009 8 1 0 1.236176 2.109300 0.167542 9 6 0 -1.428314 -0.026916 -0.289638 10 1 0 -1.890301 0.036831 -1.259198 11 6 0 -1.333201 -1.192357 0.316510 12 1 0 -1.717124 -2.095543 -0.120357 13 1 0 -0.872057 -1.294875 1.278004 14 6 0 -0.756984 1.218586 0.222049 15 1 0 -0.798263 1.260531 1.304022 16 1 0 -1.235432 2.109736 -0.167513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075891 0.000000 3 C 1.317085 2.074636 0.000000 4 H 2.095538 2.423623 1.074242 0.000000 5 H 2.091566 3.040995 1.071277 1.819511 0.000000 6 C 1.504588 2.207949 2.480648 3.467359 2.728702 7 H 2.143419 3.043036 2.697789 3.759851 2.556626 8 H 2.148814 2.432598 3.338815 4.233040 3.716588 9 C 2.914765 3.662821 2.997278 3.786677 2.806223 10 H 3.662810 4.542626 3.576158 4.411451 3.066367 11 C 2.997288 3.576179 2.740099 3.186735 2.722889 12 H 3.786683 4.411466 3.186730 3.441933 2.946545 13 H 2.806244 3.066399 2.722902 2.946564 3.094102 14 C 2.516468 3.079299 3.236055 4.137071 3.349839 15 H 2.765038 2.954599 3.631313 4.357963 3.998364 16 H 3.445569 4.013180 4.186264 5.146411 4.155257 6 7 8 9 10 6 C 0.000000 7 H 1.083572 0.000000 8 H 1.083891 1.754332 0.000000 9 C 2.516469 2.765041 3.445569 0.000000 10 H 3.079292 2.954591 4.013175 1.075891 0.000000 11 C 3.236062 3.631326 4.186267 1.317085 2.074637 12 H 4.137077 4.357977 5.146413 2.095539 2.423627 13 H 3.349848 3.998381 4.155260 2.091565 3.040996 14 C 1.578170 2.179628 2.183811 1.504588 2.207950 15 H 2.179627 3.058129 2.480109 2.143417 3.043039 16 H 2.183811 2.480110 2.494215 2.148814 2.432605 11 12 13 14 15 11 C 0.000000 12 H 1.074242 0.000000 13 H 1.071277 1.819511 0.000000 14 C 2.480644 3.467357 2.728694 0.000000 15 H 2.697776 3.759839 2.556604 1.083572 0.000000 16 H 3.338811 4.233040 3.716577 1.083891 1.754332 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): 4.6062863 3.6096510 2.3110700 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 228.8545643942 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) = -231.676438778 A.U. after 10 cycles Convg = 0.7651D-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 0.003136895 0.000521157 -0.000014882 2 1 0.000372805 0.000318748 -0.000083541 3 6 0.013512245 0.000700837 -0.001377651 4 1 0.001888601 0.000468306 -0.000329224 5 1 0.000973195 -0.000222614 0.000004692 6 6 -0.001129954 -0.001467898 -0.000694664 7 1 -0.000163147 -0.000275144 -0.000062742 8 1 -0.000083069 -0.000046795 -0.000253159 9 6 -0.003136822 0.000522351 0.000015414 10 1 -0.000372746 0.000318894 0.000083610 11 6 -0.013511852 0.000705375 0.001377444 12 1 -0.001888450 0.000468994 0.000329160 13 1 -0.000973246 -0.000222353 -0.000004734 14 6 0.001129442 -0.001467960 0.000694495 15 1 0.000163036 -0.000275075 0.000062727 16 1 0.000083068 -0.000046822 0.000253055 ------------------------------------------------------------------- Cartesian Forces: Max 0.013512245 RMS 0.002917701 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.39818 # 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 1.435225 -0.025995 0.289580 2 1 0 1.899694 0.044156 1.257562 3 6 0 1.361016 -1.191233 -0.319340 4 1 0 1.764013 -2.087559 0.114306 5 1 0 0.895981 -1.300415 -1.278478 6 6 0 0.755163 1.215044 -0.223751 7 1 0 0.794452 1.252916 -1.306021 8 1 0 1.234130 2.108325 0.160642 9 6 0 -1.435229 -0.025488 -0.289585 10 1 0 -1.899660 0.044834 -1.257574 11 6 0 -1.361443 -1.190753 0.319332 12 1 0 -1.764752 -2.086935 -0.114322 13 1 0 -0.896458 -1.300103 1.278475 14 6 0 -0.754732 1.215305 0.223764 15 1 0 -0.794007 1.253174 1.306034 16 1 0 -1.233386 2.108761 -0.160615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075938 0.000000 3 C 1.316840 2.074363 0.000000 4 H 2.094962 2.422736 1.074177 0.000000 5 H 2.091348 3.040857 1.071506 1.820144 0.000000 6 C 1.505380 2.207990 2.483216 3.469761 2.731265 7 H 2.142930 3.042141 2.695996 3.757147 2.555497 8 H 2.147647 2.430433 3.336700 4.229464 3.715497 9 C 2.928299 3.676986 3.029659 3.827586 2.835117 10 H 3.676976 4.556424 3.611114 4.455519 3.102537 11 C 3.029669 3.611134 2.796370 3.258031 2.767849 12 H 3.827592 4.455533 3.258027 3.536163 3.008883 13 H 2.835138 3.102569 2.767861 3.008900 3.122635 14 C 2.518148 3.079985 3.250042 4.155113 3.363098 15 H 2.763861 2.952981 3.641578 4.373119 4.007066 16 H 3.446932 4.011235 4.200722 5.164211 4.172086 6 7 8 9 10 6 C 0.000000 7 H 1.083645 0.000000 8 H 1.084029 1.753893 0.000000 9 C 2.518148 2.763862 3.446932 0.000000 10 H 3.079978 2.952972 4.011230 1.075938 0.000000 11 C 3.250049 3.641589 4.200726 1.316840 2.074364 12 H 4.155119 4.373131 5.164214 2.094963 2.422739 13 H 3.363108 4.007081 4.172090 2.091347 3.040857 14 C 1.574819 2.177528 2.181064 1.505380 2.207990 15 H 2.177527 3.057128 2.481239 2.142928 3.042143 16 H 2.181065 2.481239 2.488340 2.147648 2.430439 11 12 13 14 15 11 C 0.000000 12 H 1.074177 0.000000 13 H 1.071506 1.820144 0.000000 14 C 2.483213 3.469760 2.731259 0.000000 15 H 2.695986 3.757138 2.555479 1.083645 0.000000 16 H 3.336696 4.229463 3.715488 1.084029 1.753894 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): 4.6203397 3.5402036 2.2866893 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 228.3050848475 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) = -231.678390094 A.U. after 10 cycles Convg = 0.7204D-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 2.40D+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= 6.58D-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 0.003074782 0.000532185 -0.000099558 2 1 0.000315096 0.000292780 -0.000064535 3 6 0.011858829 0.000723686 -0.001008255 4 1 0.001600521 0.000426154 -0.000242158 5 1 0.000913073 -0.000189802 -0.000006766 6 6 -0.000868189 -0.001469581 -0.000834805 7 1 -0.000163114 -0.000275650 -0.000072237 8 1 -0.000076375 -0.000042818 -0.000268153 9 6 -0.003074708 0.000533342 0.000099944 10 1 -0.000315043 0.000292904 0.000064591 11 6 -0.011858443 0.000727711 0.001008106 12 1 -0.001600381 0.000426737 0.000242120 13 1 -0.000913111 -0.000189537 0.000006730 14 6 0.000867684 -0.001469653 0.000834671 15 1 0.000163009 -0.000275619 0.000072226 16 1 0.000076371 -0.000042841 0.000268080 ------------------------------------------------------------------- Cartesian Forces: Max 0.011858829 RMS 0.002578568 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 4.71248 # 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 1.442741 -0.024369 0.289352 2 1 0 1.908536 0.052517 1.256240 3 6 0 1.389128 -1.189424 -0.321699 4 1 0 1.809944 -2.078599 0.109579 5 1 0 0.921882 -1.305499 -1.279213 6 6 0 0.753120 1.211353 -0.226015 7 1 0 0.789530 1.244578 -1.308605 8 1 0 1.232007 2.107383 0.152413 9 6 0 -1.442745 -0.023858 -0.289356 10 1 0 -1.908500 0.053199 -1.256250 11 6 0 -1.389554 -1.188935 0.321691 12 1 0 -1.810680 -2.077959 -0.109596 13 1 0 -0.922360 -1.305180 1.279209 14 6 0 -0.752690 1.211614 0.226027 15 1 0 -0.789088 1.244836 1.308618 16 1 0 -1.231263 2.107817 -0.152388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.316667 2.074149 0.000000 4 H 2.094521 2.422026 1.074113 0.000000 5 H 2.091168 3.040759 1.071739 1.820736 0.000000 6 C 1.506050 2.207933 2.485436 3.471784 2.733542 7 H 2.142516 3.041647 2.694043 3.754463 2.553679 8 H 2.146515 2.428703 3.334427 4.225907 3.713959 9 C 2.942946 3.691312 3.062530 3.867957 2.865987 10 H 3.691303 4.569723 3.645799 4.498542 3.139690 11 C 3.062540 3.645817 2.852196 3.327654 2.814110 12 H 3.867963 4.498556 3.327650 3.627252 3.071091 13 H 2.866007 3.139719 2.814122 3.071107 3.153847 14 C 2.520234 3.080093 3.263797 4.172069 3.377247 15 H 2.762398 2.949838 3.650778 4.386101 4.016030 16 H 3.448427 4.008345 4.215082 5.181086 4.190048 6 7 8 9 10 6 C 0.000000 7 H 1.083712 0.000000 8 H 1.084163 1.753509 0.000000 9 C 2.520234 2.762399 3.448426 0.000000 10 H 3.080086 2.949829 4.008340 1.075988 0.000000 11 C 3.263804 3.650788 4.215085 1.316667 2.074150 12 H 4.172074 4.386111 5.181089 2.094522 2.422028 13 H 3.377257 4.016044 4.190053 2.091167 3.040759 14 C 1.572198 2.175919 2.178725 1.506050 2.207933 15 H 2.175919 3.056450 2.483067 2.142515 3.041649 16 H 2.178725 2.483067 2.482056 2.146515 2.428707 11 12 13 14 15 11 C 0.000000 12 H 1.074113 0.000000 13 H 1.071739 1.820736 0.000000 14 C 2.485434 3.471783 2.733538 0.000000 15 H 2.694035 3.754457 2.553665 1.083712 0.000000 16 H 3.334424 4.225906 3.713952 1.084163 1.753509 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): 4.6362519 3.4714010 2.2624293 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 227.7610241711 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) = -231.680109195 A.U. after 10 cycles Convg = 0.6666D-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 0.002884270 0.000530343 -0.000158616 2 1 0.000256490 0.000268048 -0.000048465 3 6 0.010392287 0.000729684 -0.000714723 4 1 0.001355526 0.000384458 -0.000169956 5 1 0.000849059 -0.000161289 -0.000013394 6 6 -0.000714060 -0.001438097 -0.000946712 7 1 -0.000166705 -0.000274991 -0.000078064 8 1 -0.000071664 -0.000040848 -0.000281438 9 6 -0.002884193 0.000531422 0.000158890 10 1 -0.000256441 0.000268149 0.000048510 11 6 -0.010391912 0.000733246 0.000714617 12 1 -0.001355399 0.000384952 0.000169935 13 1 -0.000849086 -0.000161028 0.000013364 14 6 0.000713567 -0.001438190 0.000946607 15 1 0.000166604 -0.000274990 0.000078057 16 1 0.000071657 -0.000040870 0.000281388 ------------------------------------------------------------------- Cartesian Forces: Max 0.010392287 RMS 0.002275211 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.02678 # 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 1.450607 -0.022547 0.288960 2 1 0 1.916565 0.061226 1.255256 3 6 0 1.417093 -1.187412 -0.323619 4 1 0 1.854236 -2.069322 0.106181 5 1 0 0.949186 -1.310445 -1.280200 6 6 0 0.751152 1.207285 -0.228871 7 1 0 0.783778 1.235175 -1.311796 8 1 0 1.229813 2.106458 0.142697 9 6 0 -1.450611 -0.022034 -0.288963 10 1 0 -1.916528 0.061910 -1.255264 11 6 0 -1.417518 -1.186914 0.323610 12 1 0 -1.854970 -2.068666 -0.106199 13 1 0 -0.949664 -1.310117 1.280195 14 6 0 -0.750723 1.207546 0.228883 15 1 0 -0.783340 1.235433 1.311808 16 1 0 -1.229068 2.106892 -0.142674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.316543 2.073985 0.000000 4 H 2.094185 2.421465 1.074052 0.000000 5 H 2.091020 3.040697 1.071971 1.821280 0.000000 6 C 1.506610 2.207776 2.487374 3.473501 2.735594 7 H 2.142183 3.041566 2.691935 3.751832 2.551184 8 H 2.145415 2.427425 3.331983 4.222367 3.711956 9 C 2.958220 3.705324 3.095648 3.907627 2.898548 10 H 3.705315 4.582065 3.679919 4.540303 3.177467 11 C 3.095657 3.679936 2.907564 3.395629 2.861600 12 H 3.907633 4.540316 3.395626 3.715281 3.133124 13 H 2.898566 3.177495 2.861611 3.133139 3.187672 14 C 2.522419 3.079273 3.277272 4.187927 3.392241 15 H 2.760300 2.944733 3.658785 4.396789 4.025127 16 H 3.449852 4.004244 4.229345 5.197063 4.209151 6 7 8 9 10 6 C 0.000000 7 H 1.083775 0.000000 8 H 1.084293 1.753178 0.000000 9 C 2.522419 2.760301 3.449852 0.000000 10 H 3.079266 2.944724 4.004239 1.076041 0.000000 11 C 3.277278 3.658794 4.229348 1.316543 2.073986 12 H 4.187932 4.396797 5.197066 2.094185 2.421466 13 H 3.392251 4.025140 4.209157 2.091020 3.040697 14 C 1.570085 2.174661 2.176693 1.506610 2.207776 15 H 2.174661 3.056004 2.485617 2.142182 3.041567 16 H 2.176693 2.485617 2.475385 2.145415 2.427428 11 12 13 14 15 11 C 0.000000 12 H 1.074052 0.000000 13 H 1.071971 1.821281 0.000000 14 C 2.487373 3.473500 2.735591 0.000000 15 H 2.691929 3.751827 2.551174 1.083775 0.000000 16 H 3.331980 4.222365 3.711950 1.084293 1.753178 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): 4.6538767 3.4038980 2.2385320 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 227.2292711065 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) = -231.681622698 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 0.002617080 0.000515129 -0.000201006 2 1 0.000198821 0.000243751 -0.000035027 3 6 0.009095525 0.000723060 -0.000484123 4 1 0.001147794 0.000345215 -0.000110874 5 1 0.000785611 -0.000136589 -0.000016996 6 6 -0.000618024 -0.001379673 -0.001034707 7 1 -0.000170720 -0.000272556 -0.000080293 8 1 -0.000067182 -0.000040698 -0.000292174 9 6 -0.002616999 0.000516106 0.000201199 10 1 -0.000198776 0.000243831 0.000035062 11 6 -0.009095165 0.000726205 0.000484050 12 1 -0.001147677 0.000345634 0.000110864 13 1 -0.000785630 -0.000136337 0.000016970 14 6 0.000617547 -0.001379784 0.001034626 15 1 0.000170622 -0.000272576 0.000080289 16 1 0.000067173 -0.000040719 0.000292141 ------------------------------------------------------------------- Cartesian Forces: Max 0.009095525 RMS 0.002003979 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 5.34109 # 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 1.458604 -0.020545 0.288409 2 1 0 1.923496 0.070239 1.254647 3 6 0 1.444897 -1.185207 -0.325126 4 1 0 1.896954 -2.059764 0.104124 5 1 0 0.977845 -1.315259 -1.281452 6 6 0 0.749169 1.202876 -0.232358 7 1 0 0.777085 1.224653 -1.315616 8 1 0 1.227578 2.105534 0.131372 9 6 0 -1.458608 -0.020029 -0.288411 10 1 0 -1.923457 0.070926 -1.254654 11 6 0 -1.445321 -1.184699 0.325117 12 1 0 -1.897684 -2.059093 -0.104142 13 1 0 -0.978324 -1.314922 1.281447 14 6 0 -0.748742 1.203137 0.232370 15 1 0 -0.776651 1.224909 1.315628 16 1 0 -1.226834 2.105967 -0.131349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076096 0.000000 3 C 1.316453 2.073857 0.000000 4 H 2.093925 2.421016 1.073993 0.000000 5 H 2.090903 3.040668 1.072199 1.821776 0.000000 6 C 1.507069 2.207509 2.489094 3.474975 2.737499 7 H 2.141934 3.041904 2.689697 3.749288 2.548063 8 H 2.144352 2.426618 3.329353 4.218828 3.709483 9 C 2.973693 3.718576 3.128790 3.946441 2.932585 10 H 3.718568 4.592999 3.713180 4.580574 3.215554 11 C 3.128799 3.713195 2.962461 3.461990 2.910300 12 H 3.946447 4.580587 3.461988 3.800349 3.194999 13 H 2.932602 3.215579 2.910310 3.195012 3.224136 14 C 2.524464 3.077233 3.290447 4.202699 3.408091 15 H 2.757300 2.937307 3.665516 4.405108 4.034295 16 H 3.451062 3.998719 4.243527 5.212179 4.229437 6 7 8 9 10 6 C 0.000000 7 H 1.083836 0.000000 8 H 1.084419 1.752903 0.000000 9 C 2.524464 2.757300 3.451062 0.000000 10 H 3.077227 2.937299 3.998714 1.076096 0.000000 11 C 3.290453 3.665524 4.243531 1.316453 2.073858 12 H 4.202703 4.405115 5.212182 2.093925 2.421017 13 H 3.408100 4.034307 4.229444 2.090903 3.040668 14 C 1.568346 2.173677 2.174939 1.507069 2.207509 15 H 2.173677 3.055739 2.488954 2.141933 3.041906 16 H 2.174939 2.488954 2.468432 2.144352 2.426621 11 12 13 14 15 11 C 0.000000 12 H 1.073993 0.000000 13 H 1.072199 1.821777 0.000000 14 C 2.489093 3.474975 2.737497 0.000000 15 H 2.689692 3.749284 2.548055 1.083836 0.000000 16 H 3.329351 4.218827 3.709478 1.084419 1.752903 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): 4.6730579 3.3381594 2.2151778 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 226.7145840294 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) = -231.682954508 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 8.79D-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 0.002313436 0.000487660 -0.000232051 2 1 0.000144323 0.000219556 -0.000024388 3 6 0.007951537 0.000708155 -0.000306173 4 1 0.000971804 0.000309180 -0.000063442 5 1 0.000724746 -0.000114825 -0.000018309 6 6 -0.000554837 -0.001301872 -0.001097116 7 1 -0.000173271 -0.000267667 -0.000078624 8 1 -0.000063018 -0.000042242 -0.000299093 9 6 -0.002313353 0.000488524 0.000232186 10 1 -0.000144280 0.000219616 0.000024414 11 6 -0.007951195 0.000710926 0.000306122 12 1 -0.000971697 0.000309535 0.000063439 13 1 -0.000724760 -0.000114586 0.000018289 14 6 0.000554383 -0.001301996 0.001097053 15 1 0.000173176 -0.000267702 0.000078621 16 1 0.000063007 -0.000042261 0.000299070 ------------------------------------------------------------------- Cartesian Forces: Max 0.007951537 RMS 0.001762184 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.65539 # 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 1.466546 -0.018385 0.287699 2 1 0 1.929087 0.079489 1.254439 3 6 0 1.472522 -1.182814 -0.326254 4 1 0 1.938161 -2.049950 0.103393 5 1 0 1.007830 -1.319932 -1.282990 6 6 0 0.747110 1.198165 -0.236492 7 1 0 0.769391 1.212996 -1.320056 8 1 0 1.225330 2.104586 0.118381 9 6 0 -1.466549 -0.017865 -0.287702 10 1 0 -1.929046 0.080179 -1.254446 11 6 0 -1.472945 -1.182295 0.326245 12 1 0 -1.938888 -2.049264 -0.103411 13 1 0 -1.008309 -1.319585 1.282984 14 6 0 -0.746685 1.198425 0.236504 15 1 0 -0.768960 1.213251 1.320067 16 1 0 -1.224586 2.105018 -0.118359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.316385 2.073753 0.000000 4 H 2.093716 2.420640 1.073938 0.000000 5 H 2.090817 3.040665 1.072420 1.822224 0.000000 6 C 1.507434 2.207121 2.490650 3.476258 2.739333 7 H 2.141775 3.042656 2.687366 3.746871 2.544396 8 H 2.143329 2.426298 3.326530 4.215273 3.706545 9 C 2.989002 3.730686 3.161761 3.984266 2.967917 10 H 3.730680 4.602140 3.745311 4.619141 3.253670 11 C 3.161769 3.745326 3.016875 3.526774 2.960207 12 H 3.984272 4.619153 3.526772 3.882561 3.256759 13 H 2.967932 3.253693 2.960216 3.256771 3.263287 14 C 2.526190 3.073754 3.303312 4.216403 3.424808 15 H 2.753216 2.927316 3.670932 4.411041 4.043502 16 H 3.451943 3.991616 4.257634 5.226462 4.250921 6 7 8 9 10 6 C 0.000000 7 H 1.083894 0.000000 8 H 1.084541 1.752688 0.000000 9 C 2.526190 2.753216 3.451943 0.000000 10 H 3.073749 2.927309 3.991612 1.076155 0.000000 11 C 3.303318 3.670939 4.257638 1.316385 2.073753 12 H 4.216407 4.411047 5.226465 2.093716 2.420641 13 H 3.424816 4.043513 4.250928 2.090816 3.040665 14 C 1.566891 2.172918 2.173459 1.507434 2.207121 15 H 2.172918 3.055613 2.493135 2.141774 3.042658 16 H 2.173459 2.493134 2.461327 2.143329 2.426300 11 12 13 14 15 11 C 0.000000 12 H 1.073938 0.000000 13 H 1.072420 1.822224 0.000000 14 C 2.490649 3.476258 2.739332 0.000000 15 H 2.687362 3.746868 2.544389 1.083894 0.000000 16 H 3.326528 4.215271 3.706541 1.084541 1.752688 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): 4.6936559 3.2745035 2.1924993 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 226.2203166577 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) = -231.684126065 A.U. after 10 cycles Convg = 0.5585D-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 0.002003207 0.000449586 -0.000254285 2 1 0.000095142 0.000195401 -0.000016870 3 6 0.006943972 0.000688592 -0.000172804 4 1 0.000822838 0.000276674 -0.000026650 5 1 0.000666989 -0.000095166 -0.000017527 6 6 -0.000509762 -0.001211755 -0.001130676 7 1 -0.000173095 -0.000259803 -0.000072886 8 1 -0.000059619 -0.000045308 -0.000300982 9 6 -0.002003125 0.000450336 0.000254381 10 1 -0.000095102 0.000195443 0.000016890 11 6 -0.006943648 0.000691026 0.000172769 12 1 -0.000822740 0.000276973 0.000026651 13 1 -0.000666999 -0.000094941 0.000017512 14 6 0.000509334 -0.001211885 0.001130628 15 1 0.000173003 -0.000259846 0.000072884 16 1 0.000059605 -0.000045326 0.000300967 ------------------------------------------------------------------- Cartesian Forces: Max 0.006943972 RMS 0.001547358 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.96970 # 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 1.474288 -0.016094 0.286833 2 1 0 1.933177 0.088885 1.254637 3 6 0 1.499954 -1.180231 -0.327048 4 1 0 1.977934 -2.039899 0.103925 5 1 0 1.039092 -1.324432 -1.284832 6 6 0 0.744936 1.193185 -0.241254 7 1 0 0.760702 1.200242 -1.325065 8 1 0 1.223079 2.103582 0.103766 9 6 0 -1.474291 -0.015572 -0.286836 10 1 0 -1.933134 0.089577 -1.254643 11 6 0 -1.500375 -1.179703 0.327039 12 1 0 -1.978658 -2.039198 -0.103943 13 1 0 -1.039572 -1.324074 1.284825 14 6 0 -0.744512 1.193444 0.241266 15 1 0 -0.760277 1.200495 1.325077 16 1 0 -1.222335 2.104013 -0.103744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076217 0.000000 3 C 1.316329 2.073660 0.000000 4 H 2.093537 2.420302 1.073886 0.000000 5 H 2.090760 3.040684 1.072631 1.822625 0.000000 6 C 1.507710 2.206601 2.492090 3.477393 2.741164 7 H 2.141704 3.043793 2.684992 3.744620 2.540295 8 H 2.142346 2.426468 3.323505 4.211679 3.703152 9 C 3.003867 3.741375 3.194398 4.021001 3.004364 10 H 3.741369 4.609214 3.776101 4.655838 3.291574 11 C 3.194405 3.776114 3.070799 3.590035 3.011306 12 H 4.021007 4.655849 3.590033 3.962049 3.318464 13 H 3.004379 3.291595 3.011315 3.318474 3.305144 14 C 2.527477 3.068712 3.315862 4.229076 3.442371 15 H 2.747966 2.914675 3.675053 4.414653 4.052728 16 H 3.452417 3.982863 4.271648 5.239929 4.273554 6 7 8 9 10 6 C 0.000000 7 H 1.083949 0.000000 8 H 1.084658 1.752533 0.000000 9 C 2.527477 2.747967 3.452417 0.000000 10 H 3.068707 2.914668 3.982860 1.076217 0.000000 11 C 3.315867 3.675059 4.271652 1.316329 2.073660 12 H 4.229080 4.414658 5.239932 2.093537 2.420303 13 H 3.442380 4.052738 4.273560 2.090760 3.040684 14 C 1.565657 2.172351 2.172250 1.507710 2.206601 15 H 2.172351 3.055590 2.498173 2.141704 3.043795 16 H 2.172250 2.498172 2.454202 2.142346 2.426470 11 12 13 14 15 11 C 0.000000 12 H 1.073886 0.000000 13 H 1.072631 1.822625 0.000000 14 C 2.492090 3.477393 2.741163 0.000000 15 H 2.684989 3.744618 2.540290 1.083949 0.000000 16 H 3.323503 4.211677 3.703149 1.084658 1.752533 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): 4.7155644 3.2131133 2.1705815 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 225.7486005214 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) = -231.685156341 A.U. after 10 cycles Convg = 0.4771D-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 0.001707505 0.000402622 -0.000268590 2 1 0.000053006 0.000171364 -0.000012644 3 6 0.006057342 0.000666867 -0.000077550 4 1 0.000696874 0.000247782 0.000000269 5 1 0.000612071 -0.000076986 -0.000014748 6 6 -0.000473225 -0.001114995 -0.001132589 7 1 -0.000169350 -0.000248625 -0.000063303 8 1 -0.000057256 -0.000049561 -0.000296890 9 6 -0.001707427 0.000403264 0.000268658 10 1 -0.000052969 0.000171390 0.000012658 11 6 -0.006057037 0.000668999 0.000077526 12 1 -0.000696785 0.000248035 -0.000000267 13 1 -0.000612078 -0.000076777 0.000014737 14 6 0.000472827 -0.001115127 0.001132552 15 1 0.000169261 -0.000248672 0.000063301 16 1 0.000057240 -0.000049579 0.000296880 ------------------------------------------------------------------- Cartesian Forces: Max 0.006057342 RMS 0.001356927 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.28400 # 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 1.481736 -0.013713 0.285816 2 1 0 1.935710 0.098317 1.255219 3 6 0 1.527185 -1.177452 -0.327565 4 1 0 2.016377 -2.029621 0.105597 5 1 0 1.071554 -1.328704 -1.286988 6 6 0 0.742627 1.187969 -0.246585 7 1 0 0.751101 1.186486 -1.330551 8 1 0 1.220817 2.102480 0.087670 9 6 0 -1.481738 -0.013188 -0.285818 10 1 0 -1.935665 0.099010 -1.255224 11 6 0 -1.527605 -1.176914 0.327556 12 1 0 -2.017097 -2.028907 -0.105615 13 1 0 -1.072035 -1.328334 1.286980 14 6 0 -0.742206 1.188228 0.246596 15 1 0 -0.750680 1.186736 1.330562 16 1 0 -1.220074 2.102911 -0.087649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076283 0.000000 3 C 1.316278 2.073569 0.000000 4 H 2.093371 2.419971 1.073840 0.000000 5 H 2.090732 3.040719 1.072831 1.822983 0.000000 6 C 1.507904 2.205947 2.493452 3.478413 2.743041 7 H 2.141716 3.045261 2.682627 3.742565 2.535896 8 H 2.141405 2.427120 3.320276 4.208028 3.699322 9 C 3.018103 3.750491 3.226588 4.056602 3.041747 10 H 3.750485 4.614094 3.805421 4.690580 3.329076 11 C 3.226595 3.805433 3.124248 3.651874 3.063563 12 H 4.056607 4.690591 3.651873 4.039001 3.380192 13 H 3.041760 3.329095 3.063571 3.380201 3.349669 14 C 2.528264 3.062101 3.328098 4.240780 3.460715 15 H 2.741579 2.899487 3.677967 4.416118 4.061963 16 H 3.452441 3.972488 4.285530 5.252598 4.297203 6 7 8 9 10 6 C 0.000000 7 H 1.084000 0.000000 8 H 1.084768 1.752435 0.000000 9 C 2.528264 2.741580 3.452441 0.000000 10 H 3.062096 2.899481 3.972485 1.076284 0.000000 11 C 3.328102 3.677972 4.285533 1.316278 2.073569 12 H 4.240784 4.416123 5.252600 2.093371 2.419972 13 H 3.460723 4.061972 4.297208 2.090731 3.040719 14 C 1.564595 2.171948 2.171307 1.507903 2.205947 15 H 2.171948 3.055628 2.504030 2.141716 3.045262 16 H 2.171307 2.504030 2.447179 2.141405 2.427121 11 12 13 14 15 11 C 0.000000 12 H 1.073840 0.000000 13 H 1.072831 1.822983 0.000000 14 C 2.493452 3.478413 2.743041 0.000000 15 H 2.682625 3.742563 2.535892 1.084000 0.000000 16 H 3.320275 4.208027 3.699319 1.084768 1.752435 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): 4.7387214 3.1540342 2.1494559 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 225.3002529663 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) = -231.686061760 A.U. after 9 cycles Convg = 0.8026D-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 0.001439874 0.000348458 -0.000275144 2 1 0.000019017 0.000147584 -0.000011518 3 6 0.005276964 0.000644373 -0.000014944 4 1 0.000590413 0.000222371 0.000018110 5 1 0.000559397 -0.000059899 -0.000010258 6 6 -0.000438791 -0.001015751 -0.001101650 7 1 -0.000161593 -0.000234000 -0.000050611 8 1 -0.000055873 -0.000054452 -0.000286244 9 6 -0.001439804 0.000349001 0.000275194 10 1 -0.000018984 0.000147597 0.000011528 11 6 -0.005276676 0.000646236 0.000014928 12 1 -0.000590332 0.000222585 -0.000018108 13 1 -0.000559400 -0.000059706 0.000010250 14 6 0.000438425 -0.001015881 0.001101621 15 1 0.000161510 -0.000234048 0.000050609 16 1 0.000055855 -0.000054470 0.000286237 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276964 RMS 0.001188109 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.59831 # 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 1.488846 -0.011288 0.284659 2 1 0 1.936738 0.107658 1.256142 3 6 0 1.554225 -1.174463 -0.327882 4 1 0 2.053638 -2.019120 0.108217 5 1 0 1.105114 -1.332666 -1.289463 6 6 0 0.740188 1.182545 -0.252380 7 1 0 0.740745 1.171881 -1.336374 8 1 0 1.218520 2.101234 0.070353 9 6 0 -1.488847 -0.010760 -0.284660 10 1 0 -1.936691 0.108351 -1.256145 11 6 0 -1.554644 -1.173916 0.327873 12 1 0 -2.054354 -2.018393 -0.108235 13 1 0 -1.105595 -1.332285 1.289455 14 6 0 -0.739769 1.182803 0.252391 15 1 0 -0.740329 1.172127 1.336385 16 1 0 -1.217777 2.101664 -0.070333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076352 0.000000 3 C 1.316228 2.073471 0.000000 4 H 2.093207 2.419625 1.073798 0.000000 5 H 2.090730 3.040762 1.073017 1.823300 0.000000 6 C 1.508024 2.205165 2.494763 3.479346 2.744996 7 H 2.141796 3.046984 2.680324 3.740725 2.531348 8 H 2.140502 2.428225 3.316848 4.204304 3.695082 9 C 3.031630 3.758022 3.258276 4.091096 3.079887 10 H 3.758017 4.616821 3.833246 4.723382 3.366039 11 C 3.258282 3.833257 3.177276 3.712455 3.116936 12 H 4.091101 4.723392 3.712453 4.113691 3.442058 13 H 3.079898 3.366056 3.116943 3.442066 3.396771 14 C 2.528560 3.054036 3.340034 4.251614 3.479726 15 H 2.734195 2.882052 3.679844 4.415735 4.071208 16 H 3.452012 3.960626 4.299225 5.264494 4.321658 6 7 8 9 10 6 C 0.000000 7 H 1.084047 0.000000 8 H 1.084872 1.752384 0.000000 9 C 2.528560 2.734195 3.452012 0.000000 10 H 3.054033 2.882047 3.960623 1.076352 0.000000 11 C 3.340038 3.679849 4.299228 1.316228 2.073471 12 H 4.251617 4.415739 5.264497 2.093207 2.419625 13 H 3.479733 4.071216 4.321663 2.090730 3.040762 14 C 1.563670 2.171685 2.170609 1.508024 2.205165 15 H 2.171685 3.055687 2.510611 2.141796 3.046984 16 H 2.170609 2.510611 2.440355 2.140502 2.428226 11 12 13 14 15 11 C 0.000000 12 H 1.073798 0.000000 13 H 1.073017 1.823301 0.000000 14 C 2.494763 3.479346 2.744996 0.000000 15 H 2.680322 3.740723 2.531344 1.084047 0.000000 16 H 3.316846 4.204303 3.695080 1.084872 1.752384 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): 4.7631133 3.0971747 2.1290946 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 224.8746548110 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) = -231.686856174 A.U. after 9 cycles Convg = 0.6165D-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 0.001207248 0.000288698 -0.000274027 2 1 -0.000006523 0.000124213 -0.000012866 3 6 0.004588917 0.000621735 0.000019943 4 1 0.000500280 0.000200058 0.000027909 5 1 0.000508436 -0.000043691 -0.000004656 6 6 -0.000402254 -0.000916882 -0.001038981 7 1 -0.000149815 -0.000216035 -0.000036019 8 1 -0.000055109 -0.000059221 -0.000268957 9 6 -0.001207190 0.000289156 0.000274064 10 1 0.000006551 0.000124216 0.000012873 11 6 -0.004588646 0.000623357 -0.000019955 12 1 -0.000500208 0.000200239 -0.000027906 13 1 -0.000508437 -0.000043515 0.000004651 14 6 0.000401922 -0.000917005 0.001038958 15 1 0.000149738 -0.000216082 0.000036018 16 1 0.000055089 -0.000059240 0.000268951 ------------------------------------------------------------------- Cartesian Forces: Max 0.004588917 RMS 0.001038011 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.91264 # 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 1.495621 -0.008871 0.283383 2 1 0 1.936403 0.116760 1.257351 3 6 0 1.581109 -1.171243 -0.328094 4 1 0 2.089903 -2.008394 0.111528 5 1 0 1.139658 -1.336216 -1.292271 6 6 0 0.737641 1.176937 -0.258500 7 1 0 0.729861 1.156627 -1.342370 8 1 0 1.216153 2.099794 0.052171 9 6 0 -1.495622 -0.008341 -0.283384 10 1 0 -1.936354 0.117454 -1.257354 11 6 0 -1.581526 -1.170686 0.328085 12 1 0 -2.090615 -2.007654 -0.111546 13 1 0 -1.140139 -1.335822 1.292263 14 6 0 -0.737224 1.177195 0.258511 15 1 0 -0.729451 1.156870 1.342381 16 1 0 -1.215410 2.100223 -0.052151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.316176 2.073360 0.000000 4 H 2.093035 2.419247 1.073761 0.000000 5 H 2.090751 3.040809 1.073188 1.823580 0.000000 6 C 1.508083 2.204271 2.496043 3.480211 2.747042 7 H 2.141926 3.048872 2.678125 3.739103 2.526798 8 H 2.139633 2.429741 3.313227 4.200497 3.690466 9 C 3.044463 3.764082 3.289470 4.124579 3.118622 10 H 3.764078 4.617574 3.859638 4.754347 3.402385 11 C 3.289475 3.859648 3.229990 3.772008 3.171403 12 H 4.124584 4.754356 3.772007 4.186466 3.504227 13 H 3.118632 3.402400 3.171409 3.504235 3.446345 14 C 2.528431 3.044747 3.351705 4.261716 3.499263 15 H 2.726054 2.862837 3.680935 4.413916 4.080494 16 H 3.451167 3.947512 4.312673 5.275663 4.346649 6 7 8 9 10 6 C 0.000000 7 H 1.084088 0.000000 8 H 1.084968 1.752367 0.000000 9 C 2.528431 2.726054 3.451167 0.000000 10 H 3.044744 2.862832 3.947509 1.076423 0.000000 11 C 3.351709 3.680939 4.312676 1.316176 2.073360 12 H 4.261719 4.413919 5.275666 2.093035 2.419247 13 H 3.499269 4.080502 4.346654 2.090751 3.040809 14 C 1.562858 2.171539 2.170126 1.508083 2.204271 15 H 2.171539 3.055729 2.517761 2.141926 3.048872 16 H 2.170126 2.517761 2.433800 2.139633 2.429742 11 12 13 14 15 11 C 0.000000 12 H 1.073761 0.000000 13 H 1.073188 1.823580 0.000000 14 C 2.496043 3.480211 2.747042 0.000000 15 H 2.678124 3.739102 2.526795 1.084088 0.000000 16 H 3.313226 4.200496 3.690464 1.084968 1.752367 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): 4.7887733 3.0423224 2.1094149 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 224.4697863305 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) = -231.687551034 A.U. after 9 cycles Convg = 0.5266D-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 0.001010829 0.000224938 -0.000265471 2 1 -0.000024032 0.000101392 -0.000015776 3 6 0.003980126 0.000599122 0.000031823 4 1 0.000423726 0.000180277 0.000030948 5 1 0.000458782 -0.000028278 0.000001278 6 6 -0.000361474 -0.000820197 -0.000948179 7 1 -0.000134436 -0.000195164 -0.000021041 8 1 -0.000054370 -0.000063054 -0.000245530 9 6 -0.001010786 0.000225324 0.000265499 10 1 0.000024055 0.000101388 0.000015780 11 6 -0.003979871 0.000600530 -0.000031831 12 1 -0.000423660 0.000180429 -0.000030946 13 1 -0.000458779 -0.000028119 -0.000001281 14 6 0.000361176 -0.000820309 0.000948160 15 1 0.000134366 -0.000195206 0.000021040 16 1 0.000054348 -0.000063072 0.000245525 ------------------------------------------------------------------- Cartesian Forces: Max 0.003980126 RMS 0.000903827 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.22697 # 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 1.502100 -0.006527 0.282022 2 1 0 1.934905 0.125456 1.258801 3 6 0 1.607894 -1.167763 -0.328317 4 1 0 2.125388 -1.997439 0.115223 5 1 0 1.175082 -1.339217 -1.295449 6 6 0 0.735029 1.171165 -0.264775 7 1 0 0.718732 1.140963 -1.348355 8 1 0 1.213683 2.098113 0.033561 9 6 0 -1.502100 -0.005994 -0.282023 10 1 0 -1.934853 0.126150 -1.258804 11 6 0 -1.608309 -1.167197 0.328308 12 1 0 -2.126097 -1.996685 -0.115241 13 1 0 -1.175563 -1.338812 1.295440 14 6 0 -0.734614 1.171422 0.264786 15 1 0 -0.718327 1.141203 1.348365 16 1 0 -1.212941 2.098541 -0.033541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076493 0.000000 3 C 1.316121 2.073234 0.000000 4 H 2.092854 2.418830 1.073727 0.000000 5 H 2.090793 3.040854 1.073343 1.823823 0.000000 6 C 1.508092 2.203291 2.497302 3.481027 2.749173 7 H 2.142084 3.050835 2.676061 3.737687 2.522369 8 H 2.138791 2.431615 3.309427 4.196596 3.685512 9 C 3.056692 3.768875 3.320227 4.157202 3.157818 10 H 3.768871 4.616639 3.884722 4.783632 3.438072 11 C 3.320232 3.884731 3.282547 3.830823 3.226986 12 H 4.157206 4.783640 3.830822 4.257727 3.566922 13 H 3.157828 3.438085 3.226992 3.566929 3.498318 14 C 2.527993 3.034541 3.363168 4.271259 3.519173 15 H 2.717475 2.842429 3.681561 4.411171 4.089894 16 H 3.449976 3.933464 4.325823 5.286173 4.371870 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 2.527993 2.717475 3.449976 0.000000 10 H 3.034538 2.842425 3.933462 1.076493 0.000000 11 C 3.363171 3.681565 4.325825 1.316121 2.073234 12 H 4.271262 4.411174 5.286175 2.092854 2.418830 13 H 3.519178 4.089900 4.371874 2.090793 3.040854 14 C 1.562141 2.171489 2.169812 1.508092 2.203291 15 H 2.171489 3.055722 2.525283 2.142084 3.050835 16 H 2.169812 2.525283 2.427551 2.138791 2.431616 11 12 13 14 15 11 C 0.000000 12 H 1.073727 0.000000 13 H 1.073343 1.823823 0.000000 14 C 2.497302 3.481027 2.749173 0.000000 15 H 2.676059 3.737686 2.522367 1.084123 0.000000 16 H 3.309425 4.196595 3.685510 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): 4.8157748 2.9891785 2.0902917 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 224.0825107559 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) = -231.688155778 A.U. after 9 cycles Convg = 0.5078D-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 0.000847523 0.000158669 -0.000250093 2 1 -0.000034683 0.000079241 -0.000019228 3 6 0.003438707 0.000576598 0.000025368 4 1 0.000358252 0.000162357 0.000028756 5 1 0.000410422 -0.000013610 0.000006732 6 6 -0.000315967 -0.000726796 -0.000835266 7 1 -0.000116293 -0.000172100 -0.000007219 8 1 -0.000053009 -0.000065186 -0.000217059 9 6 -0.000847497 0.000158994 0.000250114 10 1 0.000034700 0.000079233 0.000019230 11 6 -0.003438467 0.000577814 -0.000025373 12 1 -0.000358192 0.000162486 -0.000028754 13 1 -0.000410416 -0.000013467 -0.000006734 14 6 0.000315703 -0.000726895 0.000835251 15 1 0.000116231 -0.000172137 0.000007218 16 1 0.000052986 -0.000065204 0.000217056 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438707 RMS 0.000783126 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 7.54130 # 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 1.508337 -0.004327 0.280618 2 1 0 1.932435 0.133544 1.260475 3 6 0 1.634653 -1.163987 -0.328691 4 1 0 2.160308 -1.986255 0.118954 5 1 0 1.211317 -1.341497 -1.299073 6 6 0 0.732411 1.165248 -0.271017 7 1 0 0.707680 1.125154 -1.354144 8 1 0 1.211089 2.096150 0.015010 9 6 0 -1.508336 -0.003792 -0.280619 10 1 0 -1.932382 0.134237 -1.260477 11 6 0 -1.635067 -1.163411 0.328681 12 1 0 -2.161013 -1.985490 -0.118972 13 1 0 -1.211798 -1.341078 1.299064 14 6 0 -0.731998 1.165504 0.271027 15 1 0 -0.707282 1.125390 1.354155 16 1 0 -1.210348 2.096577 -0.014990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.316064 2.073092 0.000000 4 H 2.092664 2.418377 1.073697 0.000000 5 H 2.090853 3.040895 1.073483 1.824034 0.000000 6 C 1.508068 2.202258 2.498540 3.481802 2.751367 7 H 2.142248 3.052794 2.674135 3.736445 2.518144 8 H 2.137968 2.433792 3.305454 4.192595 3.680248 9 C 3.068437 3.772631 3.350634 4.189126 3.197377 10 H 3.772628 4.614327 3.908625 4.811385 3.473057 11 C 3.350638 3.908633 3.335148 3.889207 3.283779 12 H 4.189129 4.811392 3.889207 4.327866 3.630423 13 H 3.197385 3.473069 3.283783 3.630429 3.552718 14 C 2.527389 3.023765 3.374496 4.280438 3.539314 15 H 2.708820 2.821461 3.682102 4.408076 4.099533 16 H 3.448540 3.918851 4.338630 5.296110 4.397008 6 7 8 9 10 6 C 0.000000 7 H 1.084152 0.000000 8 H 1.085136 1.752380 0.000000 9 C 2.527389 2.708820 3.448540 0.000000 10 H 3.023762 2.821457 3.918849 1.076563 0.000000 11 C 3.374499 3.682105 4.338632 1.316064 2.073092 12 H 4.280440 4.408079 5.296112 2.092664 2.418377 13 H 3.539319 4.099539 4.397012 2.090853 3.040895 14 C 1.561507 2.171517 2.169616 1.508068 2.202258 15 H 2.171517 3.055651 2.532949 2.142248 3.052795 16 H 2.169616 2.532948 2.421623 2.137968 2.433793 11 12 13 14 15 11 C 0.000000 12 H 1.073697 0.000000 13 H 1.073483 1.824034 0.000000 14 C 2.498540 3.481802 2.751367 0.000000 15 H 2.674134 3.736444 2.518142 1.084152 0.000000 16 H 3.305453 4.192594 3.680246 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): 4.8442159 2.9374113 2.0715825 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 223.7090987928 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) = -231.688678394 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= 8.05D-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 0.000711360 0.000091224 -0.000228950 2 1 -0.000040191 0.000057833 -0.000022402 3 6 0.002954408 0.000554358 0.000005266 4 1 0.000301742 0.000145624 0.000022994 5 1 0.000363724 0.000000382 0.000011145 6 6 -0.000266749 -0.000637290 -0.000708029 7 1 -0.000096529 -0.000147777 0.000004127 8 1 -0.000050457 -0.000065058 -0.000185132 9 6 -0.000711352 0.000091498 0.000228966 10 1 0.000040202 0.000057822 0.000022403 11 6 -0.002954182 0.000555402 -0.000005269 12 1 -0.000301689 0.000145733 -0.000022992 13 1 -0.000363715 0.000000508 -0.000011145 14 6 0.000266517 -0.000637375 0.000708016 15 1 0.000096477 -0.000147808 -0.000004128 16 1 0.000050435 -0.000065075 0.000185129 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954408 RMS 0.000674044 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 7.85564 # 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 1.514374 -0.002358 0.279231 2 1 0 1.929122 0.140769 1.262406 3 6 0 1.661466 -1.159868 -0.329378 4 1 0 2.194840 -1.974863 0.122350 5 1 0 1.248354 -1.342826 -1.303287 6 6 0 0.729856 1.159210 -0.277029 7 1 0 0.697050 1.109484 -1.359565 8 1 0 1.208375 2.093870 -0.002962 9 6 0 -1.514373 -0.001821 -0.279232 10 1 0 -1.929067 0.141461 -1.262407 11 6 0 -1.661878 -1.159282 0.329368 12 1 0 -2.195541 -1.974085 -0.122368 13 1 0 -1.248835 -1.342395 1.303278 14 6 0 -0.729445 1.159464 0.277039 15 1 0 -0.696657 1.109716 1.359575 16 1 0 -1.207635 2.094296 0.002982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.316005 2.072938 0.000000 4 H 2.092468 2.417898 1.073669 0.000000 5 H 2.090929 3.040934 1.073608 1.824212 0.000000 6 C 1.508023 2.201208 2.499751 3.482541 2.753585 7 H 2.142396 3.054691 2.672328 3.735324 2.514145 8 H 2.137157 2.436233 3.301309 4.188484 3.674687 9 C 3.079803 3.775531 3.380760 4.220477 3.237228 10 H 3.775528 4.610889 3.931402 4.837663 3.507247 11 C 3.380763 3.931409 3.388003 3.947443 3.341962 12 H 4.220480 4.837669 3.947442 4.397196 3.695061 13 H 3.237235 3.507258 3.341966 3.695066 3.609729 14 C 2.526769 3.012751 3.385779 4.289450 3.559576 15 H 2.700465 2.800539 3.682977 4.405237 4.109607 16 H 3.446970 3.904057 4.351067 5.305576 4.421768 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 2.526769 2.700465 3.446970 0.000000 10 H 3.012749 2.800535 3.904055 1.076631 0.000000 11 C 3.385782 3.682980 4.351069 1.316005 2.072938 12 H 4.289453 4.405240 5.305578 2.092468 2.417898 13 H 3.559581 4.109612 4.421771 2.090929 3.040934 14 C 1.560946 2.171604 2.169485 1.508023 2.201208 15 H 2.171604 3.055510 2.540515 2.142396 3.054691 16 H 2.169485 2.540514 2.416017 2.137157 2.436234 11 12 13 14 15 11 C 0.000000 12 H 1.073669 0.000000 13 H 1.073608 1.824212 0.000000 14 C 2.499751 3.482541 2.753585 0.000000 15 H 2.672327 3.735323 2.514144 1.084174 0.000000 16 H 3.301308 4.188484 3.674685 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): 4.8741968 2.8867170 2.0531566 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 223.3459117228 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) = -231.689126027 A.U. after 9 cycles Convg = 0.6694D-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 0.000595305 0.000023685 -0.000203597 2 1 -0.000042540 0.000037169 -0.000024948 3 6 0.002519035 0.000532913 -0.000023755 4 1 0.000252533 0.000129460 0.000015333 5 1 0.000319389 0.000013798 0.000014406 6 6 -0.000215887 -0.000552015 -0.000575111 7 1 -0.000076445 -0.000123214 0.000012093 8 1 -0.000046344 -0.000062397 -0.000151626 9 6 -0.000595316 0.000023915 0.000203608 10 1 0.000042546 0.000037157 0.000024948 11 6 -0.002518823 0.000533802 0.000023755 12 1 -0.000252486 0.000129550 -0.000015331 13 1 -0.000319376 0.000013909 -0.000014405 14 6 0.000215686 -0.000552083 0.000575100 15 1 0.000076401 -0.000123238 -0.000012093 16 1 0.000046322 -0.000062413 0.000151623 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519035 RMS 0.000575388 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 8.16996 # 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 1.520212 -0.000726 0.277932 2 1 0 1.924955 0.146801 1.264691 3 6 0 1.688397 -1.155350 -0.330570 4 1 0 2.229083 -1.963308 0.125028 5 1 0 1.286260 -1.342905 -1.308316 6 6 0 0.727443 1.153083 -0.282613 7 1 0 0.687196 1.094253 -1.364459 8 1 0 1.205580 2.091250 -0.019817 9 6 0 -1.520211 -0.000187 -0.277933 10 1 0 -1.924899 0.147492 -1.264692 11 6 0 -1.688808 -1.154756 0.330560 12 1 0 -2.229779 -1.962518 -0.125046 13 1 0 -1.286740 -1.342461 1.308306 14 6 0 -0.727035 1.153337 0.282624 15 1 0 -0.686808 1.094482 1.364469 16 1 0 -1.204840 2.091675 0.019836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.315948 2.072780 0.000000 4 H 2.092273 2.417413 1.073642 0.000000 5 H 2.091019 3.040974 1.073721 1.824360 0.000000 6 C 1.507968 2.200179 2.500919 3.483243 2.755775 7 H 2.142509 3.056492 2.670589 3.734256 2.510332 8 H 2.136355 2.438922 3.296982 4.184253 3.668809 9 C 3.090819 3.777627 3.410622 4.251286 3.277325 10 H 3.777624 4.606425 3.952959 4.862341 3.540441 11 C 3.410625 3.952965 3.441308 4.005729 3.401814 12 H 4.251288 4.862346 4.005729 4.465870 3.761193 13 H 3.277331 3.540450 3.401818 3.761198 3.669746 14 C 2.526262 3.001769 3.397110 4.298481 3.579898 15 H 2.692765 2.780173 3.684631 4.403262 4.120392 16 H 3.445383 3.889449 4.363116 5.314676 4.445887 6 7 8 9 10 6 C 0.000000 7 H 1.084192 0.000000 8 H 1.085281 1.752366 0.000000 9 C 2.526263 2.692765 3.445383 0.000000 10 H 3.001768 2.780170 3.889447 1.076696 0.000000 11 C 3.397112 3.684633 4.363117 1.315948 2.072780 12 H 4.298483 4.403264 5.314677 2.092273 2.417413 13 H 3.579901 4.120396 4.445890 2.091019 3.040974 14 C 1.560449 2.171732 2.169366 1.507968 2.200179 15 H 2.171732 3.055313 2.547729 2.142509 3.056492 16 H 2.169366 2.547729 2.410746 2.136355 2.438923 11 12 13 14 15 11 C 0.000000 12 H 1.073642 0.000000 13 H 1.073721 1.824360 0.000000 14 C 2.500919 3.483243 2.755775 0.000000 15 H 2.670588 3.734255 2.510331 1.084192 0.000000 16 H 3.296981 4.184253 3.668808 1.085281 1.752367 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): 4.9057902 2.8368812 2.0349261 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 222.9901176470 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) = -231.689505525 A.U. after 9 cycles Convg = 0.7966D-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 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.16D-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 0.000493031 -0.000043283 -0.000176140 2 1 -0.000043635 0.000017187 -0.000027165 3 6 0.002126715 0.000513165 -0.000057064 4 1 0.000209464 0.000113414 0.000007305 5 1 0.000278344 0.000026831 0.000017114 6 6 -0.000166081 -0.000471256 -0.000444846 7 1 -0.000057312 -0.000099366 0.000016264 8 1 -0.000040554 -0.000057198 -0.000118419 9 6 -0.000493062 -0.000043091 0.000176148 10 1 0.000043635 0.000017174 0.000027163 11 6 -0.002126515 0.000513913 0.000057065 12 1 -0.000209423 0.000113489 -0.000007304 13 1 -0.000278327 0.000026927 -0.000017112 14 6 0.000165909 -0.000471308 0.000444837 15 1 0.000057276 -0.000099384 -0.000016264 16 1 0.000040534 -0.000057211 0.000118417 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126715 RMS 0.000486637 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.48427 # 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 1.525789 0.000438 0.276804 2 1 0 1.919741 0.151211 1.267501 3 6 0 1.715480 -1.150371 -0.332484 4 1 0 2.263018 -1.951677 0.126602 5 1 0 1.325180 -1.341350 -1.314470 6 6 0 0.725255 1.146920 -0.287574 7 1 0 0.678471 1.079795 -1.368689 8 1 0 1.202783 2.088277 -0.035000 9 6 0 -1.525788 0.000979 -0.276804 10 1 0 -1.919683 0.151900 -1.267502 11 6 0 -1.715888 -1.149767 0.332474 12 1 0 -2.263709 -1.950875 -0.126619 13 1 0 -1.325659 -1.340892 1.314460 14 6 0 -0.724848 1.147173 0.287584 15 1 0 -0.678089 1.080021 1.368699 16 1 0 -1.202044 2.088701 0.035019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.315894 2.072629 0.000000 4 H 2.092085 2.416947 1.073615 0.000000 5 H 2.091122 3.041023 1.073827 1.824480 0.000000 6 C 1.507912 2.199203 2.502021 3.483900 2.757882 7 H 2.142570 3.058188 2.668848 3.733163 2.506614 8 H 2.135562 2.441876 3.292445 4.179885 3.662563 9 C 3.101387 3.778771 3.440134 4.281431 3.317622 10 H 3.778769 4.600806 3.972981 4.885033 3.572273 11 C 3.440137 3.972986 3.495205 4.064128 3.463701 12 H 4.281433 4.885038 4.064128 4.533804 3.829182 13 H 3.317627 3.572281 3.463704 3.829186 3.733392 14 C 2.525962 2.990991 3.408577 4.307683 3.600270 15 H 2.686040 2.760733 3.687526 4.402739 4.132253 16 H 3.443890 3.875361 4.374768 5.323504 4.469142 6 7 8 9 10 6 C 0.000000 7 H 1.084207 0.000000 8 H 1.085348 1.752332 0.000000 9 C 2.525962 2.686040 3.443890 0.000000 10 H 2.990989 2.760731 3.875359 1.076760 0.000000 11 C 3.408579 3.687528 4.374770 1.315894 2.072629 12 H 4.307684 4.402741 5.323506 2.092085 2.416947 13 H 3.600273 4.132257 4.469145 2.091122 3.041023 14 C 1.560002 2.171886 2.169216 1.507912 2.199202 15 H 2.171886 3.055086 2.554335 2.142570 3.058189 16 H 2.169216 2.554335 2.405846 2.135562 2.441877 11 12 13 14 15 11 C 0.000000 12 H 1.073615 0.000000 13 H 1.073827 1.824480 0.000000 14 C 2.502021 3.483900 2.757882 0.000000 15 H 2.668847 3.733162 2.506613 1.084207 0.000000 16 H 3.292445 4.179885 3.662562 1.085348 1.752332 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): 4.9390031 2.7878325 2.0168727 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 222.6403349399 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) = -231.689823859 A.U. after 9 cycles Convg = 0.9681D-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 0.000400516 -0.000109423 -0.000148997 2 1 -0.000045016 -0.000002292 -0.000030211 3 6 0.001773889 0.000496506 -0.000090311 4 1 0.000171939 0.000097166 0.000000171 5 1 0.000241578 0.000039775 0.000020692 6 6 -0.000120010 -0.000395421 -0.000324268 7 1 -0.000040189 -0.000077028 0.000016737 8 1 -0.000033255 -0.000049708 -0.000087159 9 6 -0.000400567 -0.000109265 0.000149002 10 1 0.000045010 -0.000002305 0.000030209 11 6 -0.001773699 0.000497128 0.000090313 12 1 -0.000171903 0.000097227 -0.000000170 13 1 -0.000241558 0.000039859 -0.000020689 14 6 0.000119866 -0.000395457 0.000324261 15 1 0.000040161 -0.000077041 -0.000016737 16 1 0.000033237 -0.000049719 0.000087157 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773889 RMS 0.000407898 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 8.79853 # 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 1.530957 0.000971 0.275938 2 1 0 1.913078 0.153451 1.271068 3 6 0 1.742689 -1.144864 -0.335357 4 1 0 2.296473 -1.940114 0.126693 5 1 0 1.365320 -1.337688 -1.322136 6 6 0 0.723375 1.140802 -0.291715 7 1 0 0.671234 1.066495 -1.372130 8 1 0 1.200114 2.084950 -0.047927 9 6 0 -1.530956 0.001515 -0.275938 10 1 0 -1.913020 0.154138 -1.271068 11 6 0 -1.743096 -1.144250 0.335347 12 1 0 -2.297160 -1.939299 -0.126710 13 1 0 -1.365797 -1.337216 1.322126 14 6 0 -0.722970 1.141055 0.291726 15 1 0 -0.670856 1.066719 1.372140 16 1 0 -1.199376 2.085374 0.047946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076824 0.000000 3 C 1.315846 2.072500 0.000000 4 H 2.091912 2.416526 1.073587 0.000000 5 H 2.091240 3.041092 1.073928 1.824574 0.000000 6 C 1.507858 2.198306 2.503034 3.484501 2.759851 7 H 2.142567 3.059791 2.667025 3.731966 2.502868 8 H 2.134787 2.445149 3.287659 4.175360 3.655866 9 C 3.111250 3.778581 3.469073 4.310596 3.358036 10 H 3.778580 4.593635 3.990886 4.905044 3.602175 11 C 3.469075 3.990890 3.549724 4.122505 3.528019 12 H 4.310598 4.905047 4.122505 4.600617 3.899326 13 H 3.358041 3.602181 3.528021 3.899329 3.801463 14 C 2.525912 2.980474 3.420254 4.317160 3.620729 15 H 2.680571 2.742442 3.692133 4.404228 4.145638 16 H 3.442591 3.862087 4.386012 5.332139 4.491341 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 2.525912 2.680571 3.442591 0.000000 10 H 2.980472 2.742440 3.862086 1.076824 0.000000 11 C 3.420256 3.692135 4.386013 1.315846 2.072500 12 H 4.317162 4.404229 5.332140 2.091912 2.416526 13 H 3.620731 4.145641 4.491343 2.091240 3.041092 14 C 1.559589 2.172045 2.168998 1.507858 2.198306 15 H 2.172046 3.054869 2.560061 2.142567 3.059792 16 H 2.168998 2.560061 2.401404 2.134787 2.445150 11 12 13 14 15 11 C 0.000000 12 H 1.073587 0.000000 13 H 1.073928 1.824574 0.000000 14 C 2.503034 3.484501 2.759851 0.000000 15 H 2.667025 3.731965 2.502868 1.084222 0.000000 16 H 3.287659 4.175360 3.655865 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): 4.9737313 2.7396862 1.9990670 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 222.2970972267 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) = -231.690088399 A.U. after 10 cycles Convg = 0.1963D-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 3.97D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-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 0.000316915 -0.000174745 -0.000124556 2 1 -0.000047703 -0.000021523 -0.000036205 3 6 0.001459067 0.000484652 -0.000119783 4 1 0.000139826 0.000080611 -0.000005266 5 1 0.000210039 0.000053057 0.000027552 6 6 -0.000079899 -0.000325181 -0.000218386 7 1 -0.000025781 -0.000056806 0.000014118 8 1 -0.000024901 -0.000040418 -0.000059103 9 6 -0.000316986 -0.000174618 0.000124558 10 1 0.000047691 -0.000021537 0.000036202 11 6 -0.001458884 0.000485162 0.000119786 12 1 -0.000139797 0.000080661 0.000005267 13 1 -0.000210016 0.000053129 -0.000027548 14 6 0.000079780 -0.000325205 0.000218380 15 1 0.000025760 -0.000056814 -0.000014118 16 1 0.000024887 -0.000040426 0.000059102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459067 RMS 0.000339856 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 9.11274 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535490 0.000684 0.275422 2 1 0 1.904406 0.152872 1.275640 3 6 0 1.769909 -1.138770 -0.339425 4 1 0 2.329104 -1.928821 0.124952 5 1 0 1.406871 -1.331386 -1.331718 6 6 0 0.721888 1.134849 -0.294844 7 1 0 0.665833 1.054806 -1.374672 8 1 0 1.197742 2.081286 -0.057987 9 6 0 -1.535489 0.001230 -0.275422 10 1 0 -1.904349 0.153557 -1.275640 11 6 0 -1.770313 -1.138147 0.339415 12 1 0 -2.329787 -1.927995 -0.124970 13 1 0 -1.407345 -1.330899 1.331707 14 6 0 -0.721486 1.135101 0.294854 15 1 0 -0.665459 1.055029 1.374681 16 1 0 -1.197006 2.081709 0.058006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076892 0.000000 3 C 1.315806 2.072405 0.000000 4 H 2.091759 2.416174 1.073557 0.000000 5 H 2.091375 3.041197 1.074031 1.824645 0.000000 6 C 1.507806 2.197509 2.503933 3.485032 2.761634 7 H 2.142495 3.061323 2.665051 3.730600 2.498979 8 H 2.134043 2.448819 3.282582 4.170660 3.648624 9 C 3.119990 3.776462 3.497048 4.338257 3.398398 10 H 3.776460 4.584282 4.005843 4.921390 3.629377 11 C 3.497050 4.005846 3.604718 4.180475 3.595069 12 H 4.338258 4.921393 4.180475 4.665590 3.971750 13 H 3.398401 3.629382 3.595071 3.971753 3.874745 14 C 2.526107 2.970189 3.432178 4.326960 3.641318 15 H 2.676600 2.725418 3.698909 4.408241 4.161024 16 H 3.441579 3.849909 4.396819 5.340626 4.512286 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 2.526107 2.676600 3.441579 0.000000 10 H 2.970188 2.725416 3.849908 1.076892 0.000000 11 C 3.432180 3.698910 4.396820 1.315806 2.072405 12 H 4.326961 4.408242 5.340626 2.091759 2.416174 13 H 3.641320 4.161026 4.512287 2.091375 3.041197 14 C 1.559189 2.172192 2.168686 1.507806 2.197509 15 H 2.172192 3.054714 2.564617 2.142495 3.061323 16 H 2.168686 2.564617 2.397555 2.134043 2.448820 11 12 13 14 15 11 C 0.000000 12 H 1.073557 0.000000 13 H 1.074031 1.824645 0.000000 14 C 2.503933 3.485032 2.761634 0.000000 15 H 2.665051 3.730599 2.498978 1.084241 0.000000 16 H 3.282582 4.170660 3.648623 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): 5.0097129 2.6927726 1.9816765 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 221.9630626709 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) = -231.690307047 A.U. after 10 cycles Convg = 0.2029D-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= 5.85D-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 0.000244335 -0.000238854 -0.000104655 2 1 -0.000052261 -0.000040736 -0.000048120 3 6 0.001182371 0.000479035 -0.000142817 4 1 0.000113170 0.000063938 -0.000008812 5 1 0.000184557 0.000067134 0.000040902 6 6 -0.000047140 -0.000261447 -0.000130100 7 1 -0.000014368 -0.000039162 0.000009607 8 1 -0.000016292 -0.000030195 -0.000035137 9 6 -0.000244425 -0.000238754 0.000104656 10 1 0.000052242 -0.000040752 0.000048116 11 6 -0.001182193 0.000479446 0.000142821 12 1 -0.000113147 0.000063978 0.000008813 13 1 -0.000184529 0.000067198 -0.000040898 14 6 0.000047045 -0.000261460 0.000130096 15 1 0.000014354 -0.000039167 -0.000009607 16 1 0.000016282 -0.000030200 0.000035136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182371 RMS 0.000283668 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 9.42688 # 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 -0.000612 0.275322 2 1 0 1.893136 0.148819 1.281402 3 6 0 1.796904 -1.132061 -0.344865 4 1 0 2.360408 -1.918059 0.121108 5 1 0 1.449887 -1.321937 -1.343516 6 6 0 0.720870 1.129211 -0.296786 7 1 0 0.662577 1.045221 -1.376222 8 1 0 1.195860 2.077325 -0.064591 9 6 0 -1.539114 -0.000065 -0.275322 10 1 0 -1.893082 0.149500 -1.281401 11 6 0 -1.797305 -1.131428 0.344855 12 1 0 -2.361088 -1.917222 -0.121125 13 1 0 -1.450357 -1.321435 1.343505 14 6 0 -0.720470 1.129463 0.296796 15 1 0 -0.662207 1.045443 1.376231 16 1 0 -1.195125 2.077747 0.064610 --------------------------------------------------------------------- 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 2.091628 2.415907 1.073527 0.000000 5 H 2.091530 3.041346 1.074139 1.824701 0.000000 6 C 1.507758 2.196828 2.504698 3.485481 2.763193 7 H 2.142355 3.062805 2.662884 3.729029 2.494868 8 H 2.133352 2.452963 3.277189 4.165783 3.640764 9 C 3.127092 3.771724 3.523530 4.363729 3.438388 10 H 3.771723 4.572024 4.016900 4.932951 3.653002 11 C 3.523532 4.016903 3.659788 4.237385 3.664853 12 H 4.363730 4.932953 4.237384 4.727706 4.046249 13 H 3.438390 3.653006 3.664854 4.046251 3.953669 14 C 2.526510 2.960076 3.444327 4.337057 3.662026 15 H 2.674331 2.709742 3.708223 4.415187 4.178810 16 H 3.440937 3.839102 4.407128 5.348970 4.531750 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 2.526510 2.674331 3.440937 0.000000 10 H 2.960075 2.709741 3.839101 1.076967 0.000000 11 C 3.444328 3.708224 4.407129 1.315775 2.072356 12 H 4.337058 4.415188 5.348970 2.091628 2.415907 13 H 3.662028 4.178811 4.531752 2.091530 3.041346 14 C 1.558781 2.172304 2.168263 1.507758 2.196828 15 H 2.172304 3.054677 2.567716 2.142355 3.062806 16 H 2.168263 2.567716 2.394474 2.133352 2.452963 11 12 13 14 15 11 C 0.000000 12 H 1.073527 0.000000 13 H 1.074139 1.824701 0.000000 14 C 2.504698 3.485481 2.763193 0.000000 15 H 2.662884 3.729029 2.494868 1.084267 0.000000 16 H 3.277189 4.165783 3.640763 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): 5.0465043 2.6476274 1.9649520 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 221.6428059887 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) = -231.690488143 A.U. after 10 cycles Convg = 0.1987D-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 0.000186252 -0.000300060 -0.000090058 2 1 -0.000058811 -0.000059809 -0.000069058 3 6 0.000944921 0.000479739 -0.000158206 4 1 0.000091824 0.000047834 -0.000011038 5 1 0.000165614 0.000082132 0.000063958 6 6 -0.000022166 -0.000205102 -0.000060521 7 1 -0.000005779 -0.000024478 0.000005133 8 1 -0.000008595 -0.000020489 -0.000015887 9 6 -0.000186363 -0.000299983 0.000090057 10 1 0.000058787 -0.000059828 0.000069053 11 6 -0.000944746 0.000480066 0.000158210 12 1 -0.000091806 0.000047866 0.000011039 13 1 -0.000165582 0.000082189 -0.000063953 14 6 0.000022091 -0.000205107 0.000060517 15 1 0.000005770 -0.000024479 -0.000005133 16 1 0.000008588 -0.000020492 0.000015886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944921 RMS 0.000240608 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 9.74092 # 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 1.541591 -0.003056 0.275654 2 1 0 1.878866 0.140817 1.288362 3 6 0 1.823340 -1.124761 -0.351724 4 1 0 2.389829 -1.908089 0.115059 5 1 0 1.494168 -1.309027 -1.357564 6 6 0 0.720365 1.124044 -0.297437 7 1 0 0.661645 1.038161 -1.376739 8 1 0 1.194631 2.073129 -0.067327 9 6 0 -1.541592 -0.002508 -0.275654 10 1 0 -1.878815 0.141492 -1.288362 11 6 0 -1.823739 -1.124118 0.351714 12 1 0 -2.390505 -1.907242 -0.115075 13 1 0 -1.494633 -1.308509 1.357553 14 6 0 -0.719967 1.124296 0.297447 15 1 0 -0.661277 1.038383 1.376748 16 1 0 -1.193897 2.073551 0.067346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077048 0.000000 3 C 1.315753 2.072354 0.000000 4 H 2.091519 2.415728 1.073499 0.000000 5 H 2.091700 3.041540 1.074255 1.824747 0.000000 6 C 1.507713 2.196274 2.505319 3.485842 2.764502 7 H 2.142158 3.064248 2.660531 3.727261 2.490533 8 H 2.132736 2.457622 3.271492 4.160753 3.632274 9 C 3.132086 3.763804 3.547958 4.386339 3.477551 10 H 3.763803 4.556278 4.023262 4.938795 3.672303 11 C 3.547959 4.023264 3.714299 4.292409 3.736888 12 H 4.386340 4.938797 4.292409 4.785871 4.122175 13 H 3.477553 3.672306 3.736889 4.122176 4.037920 14 C 2.527062 2.950098 3.456601 4.347351 3.682732 15 H 2.673880 2.695508 3.720232 4.425247 4.199136 16 H 3.440725 3.829911 4.416847 5.357129 4.549494 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 2.527062 2.673880 3.440725 0.000000 10 H 2.950097 2.695507 3.829910 1.077048 0.000000 11 C 3.456602 3.720233 4.416848 1.315753 2.072354 12 H 4.347352 4.425248 5.357130 2.091519 2.415728 13 H 3.682733 4.199137 4.549495 2.091700 3.041540 14 C 1.558347 2.172365 2.167725 1.507713 2.196274 15 H 2.172365 3.054802 2.569134 2.142158 3.064249 16 H 2.167725 2.569134 2.392322 2.132736 2.457622 11 12 13 14 15 11 C 0.000000 12 H 1.073499 0.000000 13 H 1.074255 1.824747 0.000000 14 C 2.505319 3.485842 2.764502 0.000000 15 H 2.660531 3.727261 2.490533 1.084304 0.000000 16 H 3.271491 4.160753 3.632273 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): 5.0835480 2.6048844 1.9491702 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 221.3418138403 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) = -231.690640035 A.U. after 10 cycles Convg = 0.2176D-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= 5.37D-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= 5.63D-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 0.000144974 -0.000354431 -0.000080312 2 1 -0.000066878 -0.000077830 -0.000100220 3 6 0.000747933 0.000484284 -0.000166297 4 1 0.000075058 0.000033532 -0.000013062 5 1 0.000152863 0.000097289 0.000097752 6 6 -0.000004367 -0.000156725 -0.000009344 7 1 0.000000527 -0.000013025 0.000003077 8 1 -0.000003186 -0.000013282 -0.000001748 9 6 -0.000145102 -0.000354369 0.000080309 10 1 0.000066848 -0.000077852 0.000100214 11 6 -0.000747759 0.000484541 0.000166301 12 1 -0.000075045 0.000033558 0.000013062 13 1 -0.000152826 0.000097341 -0.000097746 14 6 0.000004310 -0.000156724 0.000009342 15 1 -0.000000531 -0.000013024 -0.000003077 16 1 0.000003182 -0.000013282 0.000001747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747933 RMS 0.000211108 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 = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.05493 # 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 1.542805 -0.006670 0.276354 2 1 0 1.861563 0.128781 1.296285 3 6 0 1.848891 -1.116946 -0.359854 4 1 0 2.416958 -1.899086 0.106946 5 1 0 1.539280 -1.292678 -1.373528 6 6 0 0.720365 1.119451 -0.296820 7 1 0 0.662983 1.033805 -1.376263 8 1 0 1.194128 2.068768 -0.066161 9 6 0 -1.542807 -0.006121 -0.276354 10 1 0 -1.861517 0.129451 -1.296284 11 6 0 -1.849287 -1.116295 0.359844 12 1 0 -2.417630 -1.898230 -0.106963 13 1 0 -1.539739 -1.292145 1.373517 14 6 0 -0.719968 1.119704 0.296830 15 1 0 -0.662617 1.034027 1.376272 16 1 0 -1.193396 2.069190 0.066179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.315737 2.072388 0.000000 4 H 2.091431 2.415623 1.073474 0.000000 5 H 2.091875 3.041762 1.074372 1.824789 0.000000 6 C 1.507676 2.195847 2.505797 3.486119 2.765555 7 H 2.141919 3.065644 2.658044 3.725345 2.486047 8 H 2.132214 2.462778 3.265539 4.155617 3.623212 9 C 3.134724 3.752483 3.569947 4.405676 3.515435 10 H 3.752483 4.536820 4.024616 4.938559 3.686982 11 C 3.569948 4.024617 3.767557 4.344832 3.810260 12 H 4.405676 4.938560 4.344832 4.839319 4.198574 13 H 3.515437 3.686984 3.810261 4.198575 4.126333 14 C 2.527702 2.940262 3.468843 4.357689 3.703227 15 H 2.675212 2.682788 3.734768 4.438257 4.221767 16 H 3.440954 3.822449 4.425887 5.365029 4.565351 6 7 8 9 10 6 C 0.000000 7 H 1.084354 0.000000 8 H 1.085752 1.752036 0.000000 9 C 2.527702 2.675212 3.440954 0.000000 10 H 2.940262 2.682788 3.822449 1.077132 0.000000 11 C 3.468844 3.734769 4.425888 1.315737 2.072388 12 H 4.357690 4.438258 5.365029 2.091431 2.415623 13 H 3.703227 4.221767 4.565352 2.091875 3.041762 14 C 1.557877 2.172366 2.167083 1.507676 2.195847 15 H 2.172366 3.055105 2.568813 2.141919 3.065644 16 H 2.167083 2.568813 2.391188 2.132214 2.462779 11 12 13 14 15 11 C 0.000000 12 H 1.073474 0.000000 13 H 1.074372 1.824789 0.000000 14 C 2.505797 3.486119 2.765555 0.000000 15 H 2.658044 3.725345 2.486047 1.084354 0.000000 16 H 3.265539 4.155617 3.623211 1.085752 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): 5.1203734 2.5650460 1.9345308 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 221.0646031386 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) = -231.690770331 A.U. after 10 cycles Convg = 0.2472D-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 0.000119655 -0.000396991 -0.000074246 2 1 -0.000075102 -0.000093086 -0.000138896 3 6 0.000591252 0.000488287 -0.000168438 4 1 0.000061754 0.000022363 -0.000015877 5 1 0.000144681 0.000110798 0.000139149 6 6 0.000007663 -0.000116566 0.000025173 7 1 0.000005210 -0.000004812 0.000005064 8 1 -0.000000961 -0.000010146 0.000007361 9 6 -0.000119796 -0.000396941 0.000074242 10 1 0.000075067 -0.000093112 0.000138891 11 6 -0.000591078 0.000488490 0.000168443 12 1 -0.000061746 0.000022385 0.000015877 13 1 -0.000144639 0.000110849 -0.000139143 14 6 -0.000007705 -0.000116562 -0.000025175 15 1 -0.000005211 -0.000004810 -0.000005064 16 1 0.000000957 -0.000010146 -0.000007362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591252 RMS 0.000193546 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.36896 # 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 1.542814 -0.011349 0.277291 2 1 0 1.841579 0.113069 1.304734 3 6 0 1.873375 -1.108721 -0.368952 4 1 0 2.441714 -1.891059 0.097136 5 1 0 1.584737 -1.273258 -1.390780 6 6 0 0.720798 1.115443 -0.295100 7 1 0 0.666283 1.031993 -1.374923 8 1 0 1.194304 2.064293 -0.061500 9 6 0 -1.542817 -0.010801 -0.277291 10 1 0 -1.841538 0.113732 -1.304734 11 6 0 -1.873767 -1.108061 0.368943 12 1 0 -2.442383 -1.890194 -0.097153 13 1 0 -1.585189 -1.272709 1.390769 14 6 0 -0.720403 1.115695 0.295109 15 1 0 -0.665918 1.032217 1.374932 16 1 0 -1.193573 2.064715 0.061519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077209 0.000000 3 C 1.315723 2.072440 0.000000 4 H 2.091360 2.415571 1.073453 0.000000 5 H 2.092040 3.041984 1.074484 1.824824 0.000000 6 C 1.507648 2.195535 2.506151 3.486324 2.766369 7 H 2.141654 3.066970 2.655504 3.723352 2.481530 8 H 2.131791 2.468368 3.259399 4.150423 3.613678 9 C 3.135073 3.737952 3.589456 4.421771 3.551796 10 H 3.737952 4.513832 4.021275 4.932613 3.697365 11 C 3.589457 4.021276 3.819105 4.394353 3.883963 12 H 4.421771 4.932614 4.394353 4.887960 4.274551 13 H 3.551797 3.697367 3.883963 4.274551 4.217280 14 C 2.528378 2.930589 3.480903 4.367922 3.723303 15 H 2.678123 2.671573 3.751367 4.453727 4.246154 16 H 3.441571 3.816629 4.434204 5.372591 4.579328 6 7 8 9 10 6 C 0.000000 7 H 1.084414 0.000000 8 H 1.085861 1.752007 0.000000 9 C 2.528378 2.678123 3.441571 0.000000 10 H 2.930589 2.671573 3.816629 1.077209 0.000000 11 C 3.480903 3.751367 4.434205 1.315723 2.072440 12 H 4.367922 4.453727 5.372591 2.091360 2.415571 13 H 3.723304 4.246155 4.579328 2.092040 3.041984 14 C 1.557371 2.172306 2.166359 1.507648 2.195535 15 H 2.172306 3.055563 2.566894 2.141654 3.066970 16 H 2.166359 2.566894 2.391043 2.131791 2.468368 11 12 13 14 15 11 C 0.000000 12 H 1.073453 0.000000 13 H 1.074484 1.824824 0.000000 14 C 2.506151 3.486324 2.766369 0.000000 15 H 2.655504 3.723352 2.481530 1.084414 0.000000 16 H 3.259399 4.150423 3.613678 1.085861 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): 5.1568292 2.5282544 1.9210650 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 220.8128608188 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) = -231.690885166 A.U. after 10 cycles Convg = 0.2638D-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 0.000106642 -0.000424895 -0.000070895 2 1 -0.000081602 -0.000103947 -0.000179141 3 6 0.000471776 0.000488277 -0.000165996 4 1 0.000051002 0.000014917 -0.000019611 5 1 0.000138594 0.000120702 0.000181756 6 6 0.000015523 -0.000084669 0.000046149 7 1 0.000008729 0.000000536 0.000010688 8 1 -0.000001632 -0.000011048 0.000012219 9 6 -0.000106793 -0.000424851 0.000070892 10 1 0.000081564 -0.000103975 0.000179136 11 6 -0.000471602 0.000488438 0.000166001 12 1 -0.000050997 0.000014935 0.000019611 13 1 -0.000138549 0.000120751 -0.000181751 14 6 -0.000015554 -0.000084662 -0.000046150 15 1 -0.000008729 0.000000540 -0.000010688 16 1 0.000001628 -0.000011048 -0.000012220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488438 RMS 0.000184283 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 10.68308 # 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 1.541805 -0.016911 0.278306 2 1 0 1.819473 0.094308 1.313222 3 6 0 1.896812 -1.100172 -0.378663 4 1 0 2.464351 -1.883863 0.086086 5 1 0 1.630190 -1.251309 -1.408613 6 6 0 0.721559 1.111936 -0.292523 7 1 0 0.671093 1.032306 -1.372897 8 1 0 1.195025 2.059723 -0.054045 9 6 0 -1.541811 -0.016363 -0.278307 10 1 0 -1.819439 0.094963 -1.313221 11 6 0 -1.897202 -1.099503 0.378653 12 1 0 -2.465018 -1.882990 -0.086103 13 1 0 -1.630633 -1.250744 1.408602 14 6 0 -0.721165 1.112189 0.292533 15 1 0 -0.670728 1.032531 1.372906 16 1 0 -1.194296 2.060145 0.054063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077274 0.000000 3 C 1.315710 2.072495 0.000000 4 H 2.091303 2.415552 1.073436 0.000000 5 H 2.092187 3.042186 1.074582 1.824849 0.000000 6 C 1.507629 2.195314 2.506404 3.486471 2.766983 7 H 2.141371 3.068200 2.652989 3.721350 2.477103 8 H 2.131460 2.474310 3.253124 4.145201 3.603769 9 C 3.133450 3.720678 3.606777 4.435050 3.586680 10 H 3.720677 4.487749 4.014009 4.921857 3.704253 11 C 3.606778 4.014010 3.868859 4.441166 3.957254 12 H 4.435051 4.921857 4.441166 4.932375 4.349572 13 H 3.586681 3.704254 3.957254 4.349573 4.309254 14 C 2.529052 2.921084 3.492685 4.377952 3.742845 15 H 2.682308 2.661752 3.769440 4.471015 4.271650 16 H 3.442484 3.812191 4.441824 5.379769 4.591609 6 7 8 9 10 6 C 0.000000 7 H 1.084479 0.000000 8 H 1.085975 1.751987 0.000000 9 C 2.529052 2.682308 3.442484 0.000000 10 H 2.921084 2.661752 3.812191 1.077274 0.000000 11 C 3.492685 3.769440 4.441824 1.315710 2.072495 12 H 4.377952 4.471015 5.379770 2.091303 2.415552 13 H 3.742846 4.271651 4.591609 2.092187 3.042186 14 C 1.556838 2.172193 2.165576 1.507629 2.195314 15 H 2.172193 3.056128 2.563659 2.141371 3.068201 16 H 2.165576 2.563659 2.391765 2.131460 2.474311 11 12 13 14 15 11 C 0.000000 12 H 1.073436 0.000000 13 H 1.074582 1.824849 0.000000 14 C 2.506404 3.486471 2.766983 0.000000 15 H 2.652989 3.721350 2.477103 1.084479 0.000000 16 H 3.253124 4.145201 3.603769 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): 5.1931452 2.4942620 1.9086346 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 220.5850654742 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) = -231.690988904 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= 1.93D+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= 7.93D-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 0.000101666 -0.000439338 -0.000069843 2 1 -0.000085002 -0.000109895 -0.000215419 3 6 0.000383188 0.000483729 -0.000159909 4 1 0.000042378 0.000010705 -0.000023610 5 1 0.000132471 0.000126103 0.000219830 6 6 0.000020470 -0.000060643 0.000057364 7 1 0.000011264 0.000003679 0.000017949 8 1 -0.000003973 -0.000014448 0.000014084 9 6 -0.000101821 -0.000439298 0.000069839 10 1 0.000084962 -0.000109926 0.000215415 11 6 -0.000383017 0.000483859 0.000159913 12 1 -0.000042374 0.000010720 0.000023610 13 1 -0.000132426 0.000126151 -0.000219826 14 6 -0.000020492 -0.000060634 -0.000057365 15 1 -0.000011263 0.000003684 -0.000017949 16 1 0.000003968 -0.000014449 -0.000014084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483859 RMS 0.000179449 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 10.99729 # 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 1.540016 -0.023162 0.279252 2 1 0 1.795818 0.073159 1.321324 3 6 0 1.919367 -1.091353 -0.388676 4 1 0 2.485304 -1.877278 0.074215 5 1 0 1.675473 -1.227367 -1.426423 6 6 0 0.722541 1.108806 -0.289347 7 1 0 0.676953 1.034238 -1.370363 8 1 0 1.196133 2.055046 -0.044541 9 6 0 -1.540024 -0.022614 -0.279253 10 1 0 -1.795791 0.073806 -1.321324 11 6 0 -1.919754 -1.090677 0.388666 12 1 0 -2.485969 -1.876398 -0.074232 13 1 0 -1.675908 -1.226786 1.426412 14 6 0 -0.722149 1.109059 0.289356 15 1 0 -0.676587 1.034465 1.370373 16 1 0 -1.195406 2.055468 0.044559 --------------------------------------------------------------------- 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 2.091258 2.415550 1.073421 0.000000 5 H 2.092316 3.042362 1.074664 1.824863 0.000000 6 C 1.507621 2.195165 2.506583 3.486576 2.767440 7 H 2.141075 3.069318 2.650554 3.719391 2.472861 8 H 2.131207 2.480541 3.246740 4.139956 3.593549 9 C 3.130268 3.701197 3.622370 4.446121 3.620338 10 H 3.701197 4.459063 4.003727 4.907346 3.708608 11 C 3.622370 4.003728 3.917028 4.485773 4.029750 12 H 4.446121 4.907346 4.485773 4.973489 4.423490 13 H 3.620339 3.708609 4.029750 4.423490 4.401184 14 C 2.529707 2.911735 3.504162 4.387739 3.761832 15 H 2.687461 2.653168 3.788447 4.489525 4.297690 16 H 3.443591 3.808818 4.448818 5.386558 4.602471 6 7 8 9 10 6 C 0.000000 7 H 1.084544 0.000000 8 H 1.086088 1.751971 0.000000 9 C 2.529707 2.687461 3.443591 0.000000 10 H 2.911735 2.653168 3.808818 1.077324 0.000000 11 C 3.504162 3.788447 4.448819 1.315700 2.072548 12 H 4.387739 4.489525 5.386558 2.091258 2.415550 13 H 3.761832 4.297690 4.602471 2.092316 3.042362 14 C 1.556286 2.172039 2.164759 1.507621 2.195165 15 H 2.172039 3.056748 2.559423 2.141075 3.069318 16 H 2.164759 2.559423 2.393198 2.131207 2.480541 11 12 13 14 15 11 C 0.000000 12 H 1.073421 0.000000 13 H 1.074664 1.824863 0.000000 14 C 2.506583 3.486576 2.767440 0.000000 15 H 2.650554 3.719391 2.472861 1.084544 0.000000 16 H 3.246740 4.139956 3.593549 1.086088 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): 5.2297953 2.4625993 1.8970099 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 220.3776917837 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) = -231.691084350 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 0.000101509 -0.000444030 -0.000070865 2 1 -0.000084986 -0.000111546 -0.000245183 3 6 0.000317524 0.000476122 -0.000150847 4 1 0.000035656 0.000008688 -0.000027143 5 1 0.000125231 0.000127355 0.000250861 6 6 0.000023353 -0.000043399 0.000062226 7 1 0.000012900 0.000005311 0.000024898 8 1 -0.000006746 -0.000018593 0.000014160 9 6 -0.000101666 -0.000443991 0.000070861 10 1 0.000084946 -0.000111577 0.000245179 11 6 -0.000317355 0.000476230 0.000150852 12 1 -0.000035653 0.000008701 0.000027143 13 1 -0.000125185 0.000127400 -0.000250857 14 6 -0.000023368 -0.000043390 -0.000062226 15 1 -0.000012898 0.000005316 -0.000024898 16 1 0.000006739 -0.000018596 -0.000014160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476230 RMS 0.000176441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 11.31156 # 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 1.537663 -0.029941 0.280016 2 1 0 1.771087 0.050179 1.328728 3 6 0 1.941246 -1.082290 -0.398761 4 1 0 2.505027 -1.871085 0.061843 5 1 0 1.720545 -1.201857 -1.443769 6 6 0 0.723658 1.105928 -0.285780 7 1 0 0.683488 1.037337 -1.367469 8 1 0 1.197490 2.050240 -0.033617 9 6 0 -1.537674 -0.029394 -0.280017 10 1 0 -1.771069 0.050818 -1.328727 11 6 0 -1.941630 -1.081606 0.398751 12 1 0 -2.505689 -1.870198 -0.061859 13 1 0 -1.720971 -1.201260 1.443759 14 6 0 -0.723267 1.106182 0.285789 15 1 0 -0.683121 1.037567 1.367478 16 1 0 -1.196764 2.050664 0.033635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077358 0.000000 3 C 1.315696 2.072597 0.000000 4 H 2.091221 2.415558 1.073407 0.000000 5 H 2.092432 3.042513 1.074732 1.824869 0.000000 6 C 1.507623 2.195073 2.506708 3.486649 2.767778 7 H 2.140772 3.070314 2.648239 3.717506 2.468866 8 H 2.131018 2.487015 3.240254 4.134677 3.583051 9 C 3.125914 3.679985 3.636699 4.455572 3.653078 10 H 3.679985 4.428198 3.991247 4.890030 3.711307 11 C 3.636699 3.991248 3.963931 4.528746 4.101325 12 H 4.455572 4.890030 4.528745 5.012242 4.496378 13 H 3.653079 3.711307 4.101325 4.496378 4.492422 14 C 2.530339 2.902527 3.515345 4.397289 3.780295 15 H 2.693330 2.645670 3.807978 4.508794 4.323857 16 H 3.444810 3.806224 4.455275 5.392974 4.612191 6 7 8 9 10 6 C 0.000000 7 H 1.084606 0.000000 8 H 1.086199 1.751951 0.000000 9 C 2.530339 2.693330 3.444810 0.000000 10 H 2.902527 2.645670 3.806224 1.077358 0.000000 11 C 3.515345 3.807978 4.455275 1.315696 2.072597 12 H 4.397289 4.508794 5.392974 2.091221 2.415558 13 H 3.780296 4.323857 4.612191 2.092432 3.042513 14 C 1.555726 2.171857 2.163926 1.507623 2.195073 15 H 2.171857 3.057378 2.554461 2.140772 3.070314 16 H 2.163926 2.554461 2.395199 2.131018 2.487015 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 3.486649 2.767778 0.000000 15 H 2.648239 3.717506 2.468866 1.084606 0.000000 16 H 3.240254 4.134677 3.583050 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): 5.2673146 2.4327689 1.8859551 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 220.1867596517 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) = -231.691173156 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= 6.63D-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 0.000104278 -0.000442608 -0.000073606 2 1 -0.000081997 -0.000109941 -0.000268502 3 6 0.000267138 0.000466971 -0.000139356 4 1 0.000030524 0.000007917 -0.000029835 5 1 0.000116622 0.000125374 0.000275069 6 6 0.000024758 -0.000031366 0.000063174 7 1 0.000013759 0.000005977 0.000030553 8 1 -0.000009244 -0.000022407 0.000013270 9 6 -0.000104435 -0.000442569 0.000073602 10 1 0.000081957 -0.000109971 0.000268499 11 6 -0.000266973 0.000467062 0.000139361 12 1 -0.000030521 0.000007928 0.000029835 13 1 -0.000116577 0.000125417 -0.000275066 14 6 -0.000024769 -0.000031356 -0.000063174 15 1 -0.000013757 0.000005982 -0.000030553 16 1 0.000009236 -0.000022410 -0.000013271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467062 RMS 0.000173963 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.62586 # 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 1.534920 -0.037129 0.280519 2 1 0 1.745637 0.025779 1.335218 3 6 0 1.962636 -1.072991 -0.408763 4 1 0 2.523895 -1.865104 0.049188 5 1 0 1.765417 -1.175084 -1.460357 6 6 0 0.724847 1.103199 -0.281977 7 1 0 0.690422 1.041253 -1.364324 8 1 0 1.198993 2.045284 -0.021745 9 6 0 -1.534933 -0.036583 -0.280519 10 1 0 -1.745628 0.026409 -1.335218 11 6 0 -1.963016 -1.072300 0.408754 12 1 0 -2.524555 -1.864210 -0.049204 13 1 0 -1.765833 -1.174472 1.460346 14 6 0 -0.724457 1.103453 0.281987 15 1 0 -0.690054 1.041486 1.364333 16 1 0 -1.198268 2.045708 0.021762 --------------------------------------------------------------------- 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 2.092539 3.042647 1.074787 1.824867 0.000000 6 C 1.507636 2.195032 2.506791 3.486698 2.768021 7 H 2.140465 3.071188 2.646064 3.715717 2.465155 8 H 2.130881 2.493705 3.233663 4.129350 3.572284 9 C 3.120698 3.657408 3.650147 4.463886 3.685174 10 H 3.657408 4.395471 3.977213 4.870649 3.713042 11 C 3.650148 3.977213 4.009873 4.570579 4.171972 12 H 4.463886 4.870649 4.570579 5.049408 4.568381 13 H 3.685174 3.713042 4.171972 4.568381 4.582601 14 C 2.530950 2.893448 3.526261 4.406622 3.798284 15 H 2.699735 2.639147 3.827747 4.528503 4.349872 16 H 3.446082 3.804190 4.461273 5.399046 4.620996 6 7 8 9 10 6 C 0.000000 7 H 1.084664 0.000000 8 H 1.086305 1.751925 0.000000 9 C 2.530950 2.699735 3.446082 0.000000 10 H 2.893448 2.639147 3.804190 1.077381 0.000000 11 C 3.526261 3.827747 4.461273 1.315699 2.072645 12 H 4.406622 4.528503 5.399046 2.091191 2.415574 13 H 3.798284 4.349872 4.620997 2.092539 3.042647 14 C 1.555165 2.171656 2.163089 1.507636 2.195032 15 H 2.171656 3.057987 2.548984 2.140465 3.071188 16 H 2.163089 2.548984 2.397656 2.130881 2.493706 11 12 13 14 15 11 C 0.000000 12 H 1.073393 0.000000 13 H 1.074787 1.824867 0.000000 14 C 2.506791 3.486698 2.768021 0.000000 15 H 2.646064 3.715717 2.465155 1.084664 0.000000 16 H 3.233663 4.129350 3.572284 1.086305 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): 5.3061850 2.4043534 1.8752740 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 220.0087864830 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) = -231.691256172 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 0.000109011 -0.000437402 -0.000077574 2 1 -0.000076686 -0.000105986 -0.000286579 3 6 0.000225787 0.000456926 -0.000125814 4 1 0.000026567 0.000007768 -0.000031634 5 1 0.000106731 0.000121024 0.000293817 6 6 0.000025098 -0.000022946 0.000061666 7 1 0.000013997 0.000006031 0.000034748 8 1 -0.000011239 -0.000025489 0.000011858 9 6 -0.000109165 -0.000437362 0.000077570 10 1 0.000076648 -0.000106015 0.000286577 11 6 -0.000225625 0.000457003 0.000125818 12 1 -0.000026564 0.000007777 0.000031634 13 1 -0.000106688 0.000121064 -0.000293815 14 6 -0.000025107 -0.000022936 -0.000061666 15 1 -0.000013995 0.000006037 -0.000034747 16 1 0.000011230 -0.000025493 -0.000011859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457003 RMS 0.000171452 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 11.94017 # 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 1.531913 -0.044641 0.280707 2 1 0 1.719728 0.000252 1.340653 3 6 0 1.983680 -1.063460 -0.418582 4 1 0 2.542194 -1.859202 0.036392 5 1 0 1.810105 -1.147260 -1.475992 6 6 0 0.726066 1.100542 -0.278047 7 1 0 0.697566 1.045735 -1.361005 8 1 0 1.200569 2.040157 -0.009254 9 6 0 -1.531929 -0.044096 -0.280707 10 1 0 -1.719728 0.000872 -1.340653 11 6 0 -1.984057 -1.062761 0.418573 12 1 0 -2.542852 -1.858301 -0.036409 13 1 0 -1.810511 -1.146632 1.475982 14 6 0 -0.725676 1.100796 0.278057 15 1 0 -0.697196 1.045970 1.361014 16 1 0 -1.199847 2.040581 0.009272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.315709 2.072694 0.000000 4 H 2.091169 2.415598 1.073380 0.000000 5 H 2.092642 3.042769 1.074834 1.824862 0.000000 6 C 1.507661 2.195039 2.506840 3.486729 2.768181 7 H 2.140157 3.071938 2.644041 3.714031 2.461745 8 H 2.130786 2.500597 3.226956 4.123959 3.561247 9 C 3.114853 3.633737 3.663007 4.471424 3.716835 10 H 3.633737 4.361108 3.962102 4.849754 3.714330 11 C 3.663007 3.962102 4.055091 4.611651 4.241719 12 H 4.471424 4.849754 4.611651 5.085567 4.639635 13 H 3.716835 3.714330 4.241719 4.639635 4.671511 14 C 2.531549 2.884495 3.536937 4.415763 3.815839 15 H 2.706552 2.633527 3.847564 4.548438 4.375548 16 H 3.447367 3.802557 4.466875 5.404805 4.629055 6 7 8 9 10 6 C 0.000000 7 H 1.084718 0.000000 8 H 1.086406 1.751889 0.000000 9 C 2.531549 2.706552 3.447367 0.000000 10 H 2.884495 2.633527 3.802557 1.077393 0.000000 11 C 3.536937 3.847564 4.466875 1.315709 2.072694 12 H 4.415763 4.548438 5.404805 2.091169 2.415598 13 H 3.815839 4.375548 4.629055 2.092642 3.042769 14 C 1.554608 2.171445 2.162259 1.507661 2.195039 15 H 2.171445 3.058553 2.543139 2.140157 3.071938 16 H 2.162259 2.543139 2.400487 2.130786 2.500597 11 12 13 14 15 11 C 0.000000 12 H 1.073380 0.000000 13 H 1.074833 1.824862 0.000000 14 C 2.506840 3.486729 2.768181 0.000000 15 H 2.644041 3.714031 2.461745 1.084718 0.000000 16 H 3.226956 4.123959 3.561247 1.086406 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): 5.3468014 2.3770394 1.8648192 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 219.8410559261 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) = -231.691333657 A.U. after 10 cycles Convg = 0.2417D-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= 6.25D-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 0.000115286 -0.000429474 -0.000082239 2 1 -0.000069593 -0.000100272 -0.000300686 3 6 0.000188780 0.000445850 -0.000110377 4 1 0.000023370 0.000007886 -0.000032618 5 1 0.000095672 0.000114883 0.000308516 6 6 0.000024644 -0.000016820 0.000058438 7 1 0.000013749 0.000005677 0.000037667 8 1 -0.000012747 -0.000027798 0.000010112 9 6 -0.000115437 -0.000429433 0.000082236 10 1 0.000069557 -0.000100299 0.000300684 11 6 -0.000188623 0.000445915 0.000110381 12 1 -0.000023367 0.000007894 0.000032618 13 1 -0.000095631 0.000114920 -0.000308514 14 6 -0.000024650 -0.000016811 -0.000058438 15 1 -0.000013747 0.000005683 -0.000037667 16 1 0.000012738 -0.000027802 -0.000010112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445915 RMS 0.000168647 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.25448 # 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 1.528740 -0.052418 0.280544 2 1 0 1.693556 -0.026191 1.344937 3 6 0 2.004485 -1.053696 -0.428150 4 1 0 2.560136 -1.853280 0.023551 5 1 0 1.854619 -1.118536 -1.490547 6 6 0 0.727285 1.097899 -0.274065 7 1 0 0.704787 1.050598 -1.357567 8 1 0 1.202170 2.034843 0.003618 9 6 0 -1.528759 -0.051874 -0.280544 10 1 0 -1.693565 -0.025579 -1.344937 11 6 0 -2.004858 -1.052990 0.428141 12 1 0 -2.560792 -1.852374 -0.023567 13 1 0 -1.855015 -1.117892 1.490538 14 6 0 -0.726896 1.098154 0.274075 15 1 0 -0.704415 1.050836 1.357576 16 1 0 -1.201450 2.035269 -0.003600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.315727 2.072747 0.000000 4 H 2.091155 2.415632 1.073368 0.000000 5 H 2.092742 3.042882 1.074873 1.824855 0.000000 6 C 1.507697 2.195091 2.506859 3.486744 2.768266 7 H 2.139848 3.072566 2.642174 3.712454 2.458646 8 H 2.130726 2.507679 3.220125 4.118492 3.549933 9 C 3.108556 3.609177 3.675492 4.478459 3.748216 10 H 3.609177 4.325275 3.946276 4.827755 3.715557 11 C 3.675492 3.946276 4.099764 4.652239 4.310594 12 H 4.478459 4.827755 4.652239 5.121144 4.710244 13 H 3.748216 3.715557 4.310594 4.710244 4.759018 14 C 2.532144 2.875671 3.547396 4.424738 3.832992 15 H 2.713696 2.628766 3.867300 4.568458 4.400754 16 H 3.448639 3.801213 4.472132 5.410275 4.636491 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 2.532144 2.713696 3.448639 0.000000 10 H 2.875671 2.628766 3.801213 1.077397 0.000000 11 C 3.547396 3.867300 4.472132 1.315727 2.072747 12 H 4.424738 4.568458 5.410275 2.091155 2.415632 13 H 3.832992 4.400754 4.636491 2.092742 3.042882 14 C 1.554059 2.171228 2.161442 1.507697 2.195091 15 H 2.171228 3.059060 2.537034 2.139848 3.072566 16 H 2.161442 2.537034 2.403630 2.130726 2.507680 11 12 13 14 15 11 C 0.000000 12 H 1.073368 0.000000 13 H 1.074873 1.824855 0.000000 14 C 2.506859 3.486744 2.768266 0.000000 15 H 2.642174 3.712454 2.458646 1.084767 0.000000 16 H 3.220125 4.118492 3.549932 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): 5.3894836 2.3505981 1.8544828 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 219.6814979242 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) = -231.691405407 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= 4.49D-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= 7.56D-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 0.000122976 -0.000419059 -0.000087118 2 1 -0.000061061 -0.000093107 -0.000311723 3 6 0.000152695 0.000433173 -0.000093003 4 1 0.000020586 0.000008073 -0.000032865 5 1 0.000083479 0.000107253 0.000320181 6 6 0.000023546 -0.000012023 0.000053776 7 1 0.000013105 0.000005019 0.000039544 8 1 -0.000013848 -0.000029390 0.000008088 9 6 -0.000123124 -0.000419015 0.000087114 10 1 0.000061028 -0.000093131 0.000311721 11 6 -0.000152542 0.000433226 0.000093008 12 1 -0.000020583 0.000008080 0.000032865 13 1 -0.000083441 0.000107285 -0.000320179 14 6 -0.000023550 -0.000012014 -0.000053776 15 1 -0.000013103 0.000005024 -0.000039544 16 1 0.000013837 -0.000029395 -0.000008088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433226 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 12.56880 # 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 1.525481 -0.060411 0.280005 2 1 0 1.667284 -0.053380 1.348002 3 6 0 2.025131 -1.043699 -0.437421 4 1 0 2.577886 -1.847263 0.010731 5 1 0 1.898958 -1.089029 -1.503934 6 6 0 0.728485 1.095226 -0.270088 7 1 0 0.711984 1.055701 -1.354054 8 1 0 1.203760 2.029333 0.016692 9 6 0 -1.525503 -0.059868 -0.280006 10 1 0 -1.667302 -0.052778 -1.348002 11 6 0 -2.025501 -1.042986 0.437412 12 1 0 -2.578540 -1.846350 -0.010747 13 1 0 -1.899344 -1.088370 1.503924 14 6 0 -0.728097 1.095481 0.270098 15 1 0 -0.711611 1.055942 1.354063 16 1 0 -1.203042 2.029759 -0.016674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.315753 2.072805 0.000000 4 H 2.091149 2.415679 1.073356 0.000000 5 H 2.092840 3.042988 1.074906 1.824848 0.000000 6 C 1.507748 2.195189 2.506849 3.486744 2.768276 7 H 2.139540 3.073071 2.640464 3.710987 2.455858 8 H 2.130697 2.514942 3.213160 4.112937 3.538331 9 C 3.101954 3.583900 3.687778 4.485210 3.779432 10 H 3.583900 4.288112 3.930032 4.804993 3.717035 11 C 3.687778 3.930032 4.144027 4.692557 4.378621 12 H 4.485210 4.804993 4.692557 5.156471 4.780286 13 H 3.779432 3.717035 4.378621 4.780286 4.845029 14 C 2.532746 2.866986 3.557660 4.433569 3.849765 15 H 2.721107 2.624837 3.886858 4.588455 4.425394 16 H 3.449879 3.800076 4.477084 5.415484 4.643403 6 7 8 9 10 6 C 0.000000 7 H 1.084811 0.000000 8 H 1.086594 1.751783 0.000000 9 C 2.532746 2.721107 3.449879 0.000000 10 H 2.866986 2.624837 3.800076 1.077392 0.000000 11 C 3.557660 3.886858 4.477084 1.315753 2.072805 12 H 4.433569 4.588455 5.415484 2.091149 2.415679 13 H 3.849765 4.425394 4.643403 2.092840 3.042988 14 C 1.553522 2.171010 2.160640 1.507748 2.195189 15 H 2.171010 3.059496 2.530751 2.139540 3.073071 16 H 2.160640 2.530751 2.407033 2.130697 2.514942 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 2.640464 3.710987 2.455858 1.084811 0.000000 16 H 3.213160 4.112937 3.538331 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): 5.4345061 2.3248536 1.8441816 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 219.5284390541 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) = -231.691470832 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 0.000132091 -0.000405964 -0.000091789 2 1 -0.000051274 -0.000084628 -0.000320128 3 6 0.000115023 0.000418154 -0.000073527 4 1 0.000017954 0.000008205 -0.000032394 5 1 0.000070118 0.000098252 0.000329345 6 6 0.000021875 -0.000007882 0.000047733 7 1 0.000012110 0.000004109 0.000040526 8 1 -0.000014604 -0.000030300 0.000005791 9 6 -0.000132235 -0.000405917 0.000091786 10 1 0.000051244 -0.000084648 0.000320127 11 6 -0.000114875 0.000418193 0.000073531 12 1 -0.000017951 0.000008211 0.000032394 13 1 -0.000070083 0.000098280 -0.000329344 14 6 -0.000021878 -0.000007874 -0.000047733 15 1 -0.000012108 0.000004114 -0.000040525 16 1 0.000014593 -0.000030305 -0.000005791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418193 RMS 0.000161595 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.88311 # 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 1.522211 -0.068578 0.279072 2 1 0 1.641069 -0.081165 1.349802 3 6 0 2.045692 -1.033469 -0.446356 4 1 0 2.595595 -1.841078 -0.002010 5 1 0 1.943114 -1.058846 -1.516084 6 6 0 0.729648 1.092480 -0.266167 7 1 0 0.719070 1.060917 -1.350508 8 1 0 1.205311 2.023617 0.029806 9 6 0 -1.522235 -0.068036 -0.279073 10 1 0 -1.641098 -0.080573 -1.349803 11 6 0 -2.046058 -1.032749 0.446347 12 1 0 -2.596246 -1.840159 0.001994 13 1 0 -1.943489 -1.058172 1.516075 14 6 0 -0.729261 1.092736 0.266177 15 1 0 -0.718694 1.061160 1.350517 16 1 0 -1.204595 2.024044 -0.029789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.315787 2.072869 0.000000 4 H 2.091152 2.415741 1.073344 0.000000 5 H 2.092935 3.043090 1.074935 1.824839 0.000000 6 C 1.507812 2.195333 2.506811 3.486732 2.768212 7 H 2.139234 3.073452 2.638915 3.709632 2.453385 8 H 2.130689 2.522376 3.206049 4.107282 3.526430 9 C 3.095186 3.558075 3.700020 4.491877 3.810584 10 H 3.558075 4.249763 3.913649 4.781787 3.719038 11 C 3.700020 3.913649 4.188000 4.732796 4.445820 12 H 4.491877 4.781787 4.732796 5.191842 4.849825 13 H 3.810584 3.719038 4.445820 4.849825 4.929470 14 C 2.533366 2.858453 3.567747 4.442281 3.866181 15 H 2.728728 2.621715 3.906156 4.608343 4.449388 16 H 3.451076 3.799076 4.481772 5.420459 4.649877 6 7 8 9 10 6 C 0.000000 7 H 1.084851 0.000000 8 H 1.086679 1.751710 0.000000 9 C 2.533366 2.728728 3.451076 0.000000 10 H 2.858453 2.621715 3.799076 1.077380 0.000000 11 C 3.567747 3.906156 4.481772 1.315787 2.072869 12 H 4.442281 4.608343 5.420459 2.091152 2.415741 13 H 3.866181 4.449388 4.649877 2.092935 3.043090 14 C 1.552999 2.170793 2.159857 1.507812 2.195333 15 H 2.170793 3.059853 2.524361 2.139234 3.073452 16 H 2.159857 2.524361 2.410643 2.130689 2.522376 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 2.638915 3.709632 2.453385 1.084851 0.000000 16 H 3.206049 4.107282 3.526430 1.086679 1.751710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4821309 2.2996529 1.8338432 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 219.3803492910 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) = -231.691529020 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 0.000142651 -0.000389832 -0.000095893 2 1 -0.000040328 -0.000074892 -0.000325899 3 6 0.000073871 0.000400034 -0.000051746 4 1 0.000015281 0.000008174 -0.000031162 5 1 0.000055526 0.000087913 0.000336084 6 6 0.000019658 -0.000003930 0.000040276 7 1 0.000010782 0.000002983 0.000040646 8 1 -0.000015034 -0.000030495 0.000003225 9 6 -0.000142789 -0.000389782 0.000095890 10 1 0.000040301 -0.000074909 0.000325897 11 6 -0.000073730 0.000400060 0.000051749 12 1 -0.000015279 0.000008179 0.000031162 13 1 -0.000055495 0.000087935 -0.000336083 14 6 -0.000019660 -0.000003923 -0.000040276 15 1 -0.000010781 0.000002987 -0.000040646 16 1 0.000015023 -0.000030501 -0.000003226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400060 RMS 0.000157205 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.19742 # 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 1.519011 -0.076874 0.277729 2 1 0 1.615088 -0.109385 1.350304 3 6 0 2.066243 -1.023005 -0.454919 4 1 0 2.613420 -1.834650 -0.014607 5 1 0 1.987071 -1.028100 -1.526945 6 6 0 0.730758 1.089618 -0.262356 7 1 0 0.725949 1.066110 -1.346977 8 1 0 1.206796 2.017690 0.042792 9 6 0 -1.519038 -0.076333 -0.277730 10 1 0 -1.615126 -0.108801 -1.350305 11 6 0 -2.066605 -1.022278 0.454910 12 1 0 -2.614069 -1.833725 0.014591 13 1 0 -1.987435 -1.027410 1.526936 14 6 0 -0.730372 1.089874 0.262365 15 1 0 -0.725572 1.066356 1.346987 16 1 0 -1.206081 2.018117 -0.042775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072938 0.000000 4 H 2.091165 2.415821 1.073334 0.000000 5 H 2.093027 3.043185 1.074958 1.824830 0.000000 6 C 1.507891 2.195522 2.506746 3.486709 2.768075 7 H 2.138932 3.073708 2.637529 3.708392 2.451231 8 H 2.130697 2.529967 3.198779 4.101513 3.514220 9 C 3.088410 3.531902 3.712387 4.498680 3.841771 10 H 3.531902 4.210412 3.897430 4.758492 3.721846 11 C 3.712387 3.897430 4.231810 4.773157 4.512214 12 H 4.498680 4.758492 4.773157 5.227571 4.918929 13 H 3.841771 3.721846 4.512214 4.918929 5.012275 14 C 2.534021 2.850091 3.577682 4.450899 3.882261 15 H 2.736500 2.619363 3.925114 4.628027 4.472657 16 H 3.452222 3.798148 4.486245 5.425237 4.656010 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086758 1.751621 0.000000 9 C 2.534021 2.736500 3.452222 0.000000 10 H 2.850091 2.619363 3.798148 1.077360 0.000000 11 C 3.577682 3.925114 4.486245 1.315827 2.072938 12 H 4.450899 4.628027 5.425237 2.091165 2.415821 13 H 3.882261 4.472657 4.656010 2.093027 3.043185 14 C 1.552493 2.170581 2.159091 1.507891 2.195522 15 H 2.170581 3.060123 2.517936 2.138932 3.073708 16 H 2.159091 2.517936 2.414394 2.130697 2.529967 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 2.768075 0.000000 15 H 2.637529 3.708392 2.451231 1.084887 0.000000 16 H 3.198779 4.101513 3.514220 1.086758 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5326397 2.2748408 1.8233942 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 219.2356135482 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) = -231.691578792 A.U. after 10 cycles Convg = 0.2506D-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= 1.71D+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= 5.48D-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 3.96D-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 0.000154556 -0.000370316 -0.000099124 2 1 -0.000028311 -0.000063968 -0.000328613 3 6 0.000027752 0.000378108 -0.000027498 4 1 0.000012418 0.000007864 -0.000029068 5 1 0.000039666 0.000076258 0.000340039 6 6 0.000016923 0.000000191 0.000031418 7 1 0.000009135 0.000001691 0.000039832 8 1 -0.000015105 -0.000029868 0.000000437 9 6 -0.000154687 -0.000370261 0.000099121 10 1 0.000028288 -0.000063980 0.000328612 11 6 -0.000027618 0.000378118 0.000027501 12 1 -0.000012416 0.000007869 0.000029068 13 1 -0.000039639 0.000076275 -0.000340038 14 6 -0.000016923 0.000000197 -0.000031418 15 1 -0.000009134 0.000001695 -0.000039832 16 1 0.000015094 -0.000029873 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378118 RMS 0.000152255 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.51174 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001433 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31437 3 -0.00465 0.62862 4 -0.00965 0.94286 5 -0.01551 1.25709 6 -0.02166 1.57129 7 -0.02767 1.88547 8 -0.03324 2.19960 9 -0.03822 2.51363 10 -0.04255 2.82755 11 -0.04629 3.14146 12 -0.04954 3.45549 13 -0.05239 3.76966 14 -0.05490 4.08390 15 -0.05712 4.39818 16 -0.05907 4.71248 17 -0.06079 5.02678 18 -0.06230 5.34109 19 -0.06363 5.65539 20 -0.06480 5.96970 21 -0.06583 6.28400 22 -0.06674 6.59831 23 -0.06753 6.91264 24 -0.06823 7.22697 25 -0.06883 7.54130 26 -0.06936 7.85564 27 -0.06980 8.16996 28 -0.07018 8.48427 29 -0.07050 8.79853 30 -0.07077 9.11274 31 -0.07098 9.42688 32 -0.07117 9.74092 33 -0.07132 10.05493 34 -0.07145 10.36896 35 -0.07156 10.68308 36 -0.07167 10.99729 37 -0.07176 11.31156 38 -0.07185 11.62586 39 -0.07193 11.94017 40 -0.07201 12.25448 41 -0.07208 12.56880 42 -0.07215 12.88311 43 -0.07221 13.19742 44 -0.07226 13.51174 -------------------------------------------------------------------------- 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 1.519011 -0.076874 0.277729 2 1 0 1.615088 -0.109385 1.350304 3 6 0 2.066243 -1.023005 -0.454919 4 1 0 2.613420 -1.834650 -0.014607 5 1 0 1.987071 -1.028100 -1.526945 6 6 0 0.730758 1.089618 -0.262356 7 1 0 0.725949 1.066110 -1.346977 8 1 0 1.206796 2.017690 0.042792 9 6 0 -1.519038 -0.076333 -0.277730 10 1 0 -1.615126 -0.108801 -1.350305 11 6 0 -2.066605 -1.022278 0.454910 12 1 0 -2.614069 -1.833725 0.014591 13 1 0 -1.987435 -1.027410 1.526936 14 6 0 -0.730372 1.089874 0.262365 15 1 0 -0.725572 1.066356 1.346987 16 1 0 -1.206081 2.018117 -0.042775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072938 0.000000 4 H 2.091165 2.415821 1.073334 0.000000 5 H 2.093027 3.043185 1.074958 1.824830 0.000000 6 C 1.507891 2.195522 2.506746 3.486709 2.768075 7 H 2.138932 3.073708 2.637529 3.708392 2.451231 8 H 2.130697 2.529967 3.198779 4.101513 3.514220 9 C 3.088410 3.531902 3.712387 4.498680 3.841771 10 H 3.531902 4.210412 3.897430 4.758492 3.721846 11 C 3.712387 3.897430 4.231810 4.773157 4.512214 12 H 4.498680 4.758492 4.773157 5.227571 4.918929 13 H 3.841771 3.721846 4.512214 4.918929 5.012275 14 C 2.534021 2.850091 3.577682 4.450899 3.882261 15 H 2.736500 2.619363 3.925114 4.628027 4.472657 16 H 3.452222 3.798148 4.486245 5.425237 4.656010 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086758 1.751621 0.000000 9 C 2.534021 2.736500 3.452222 0.000000 10 H 2.850091 2.619363 3.798148 1.077360 0.000000 11 C 3.577682 3.925114 4.486245 1.315827 2.072938 12 H 4.450899 4.628027 5.425237 2.091165 2.415821 13 H 3.882261 4.472657 4.656010 2.093027 3.043185 14 C 1.552493 2.170581 2.159091 1.507891 2.195522 15 H 2.170581 3.060123 2.517936 2.138932 3.073708 16 H 2.159091 2.517936 2.414394 2.130697 2.529967 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 2.768075 0.000000 15 H 2.637529 3.708392 2.451231 1.084887 0.000000 16 H 3.198779 4.101513 3.514220 1.086758 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5326397 2.2748408 1.8233942 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51982 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267897 0.398272 0.548311 -0.051179 -0.054759 0.268845 2 H 0.398272 0.462423 -0.040426 -0.002170 0.002328 -0.041344 3 C 0.548311 -0.040426 5.185862 0.396277 0.399826 -0.078620 4 H -0.051179 -0.002170 0.396277 0.467699 -0.021811 0.002621 5 H -0.054759 0.002328 0.399826 -0.021811 0.471516 -0.002003 6 C 0.268845 -0.041344 -0.078620 0.002621 -0.002003 5.459646 7 H -0.049950 0.002264 0.001887 0.000054 0.002350 0.391173 8 H -0.048455 -0.000441 0.000915 -0.000063 0.000067 0.387635 9 C 0.001074 0.000144 0.000818 0.000007 0.000060 -0.091709 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 0.000742 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 -0.091709 -0.000211 0.000742 -0.000071 -0.000006 0.246644 15 H -0.001501 0.001932 0.000118 0.000000 0.000006 -0.041275 16 H 0.003914 -0.000032 -0.000048 0.000001 0.000000 -0.044728 7 8 9 10 11 12 1 C -0.049950 -0.048455 0.001074 0.000144 0.000818 0.000007 2 H 0.002264 -0.000441 0.000144 0.000013 0.000025 0.000000 3 C 0.001887 0.000915 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 0.387635 -0.091709 -0.000211 0.000742 -0.000071 7 H 0.500305 -0.023300 -0.001501 0.001932 0.000118 0.000000 8 H -0.023300 0.504489 0.003914 -0.000032 -0.000048 0.000001 9 C -0.001501 0.003914 5.267897 0.398272 0.548311 -0.051179 10 H 0.001932 -0.000032 0.398272 0.462423 -0.040426 -0.002170 11 C 0.000118 -0.000048 0.548311 -0.040426 5.185862 0.396277 12 H 0.000000 0.000001 -0.051179 -0.002170 0.396277 0.467699 13 H 0.000006 0.000000 -0.054759 0.002328 0.399826 -0.021811 14 C -0.041275 -0.044728 0.268845 -0.041344 -0.078620 0.002621 15 H 0.002894 -0.000989 -0.049950 0.002264 0.001887 0.000054 16 H -0.000989 -0.001539 -0.048455 -0.000441 0.000915 -0.000063 13 14 15 16 1 C 0.000060 -0.091709 -0.001501 0.003914 2 H 0.000032 -0.000211 0.001932 -0.000032 3 C 0.000002 0.000742 0.000118 -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 0.246644 -0.041275 -0.044728 7 H 0.000006 -0.041275 0.002894 -0.000989 8 H 0.000000 -0.044728 -0.000989 -0.001539 9 C -0.054759 0.268845 -0.049950 -0.048455 10 H 0.002328 -0.041344 0.002264 -0.000441 11 C 0.399826 -0.078620 0.001887 0.000915 12 H -0.021811 0.002621 0.000054 -0.000063 13 H 0.471516 -0.002003 0.002350 0.000067 14 C -0.002003 5.459646 0.391173 0.387635 15 H 0.002350 0.391173 0.500305 -0.023300 16 H 0.000067 0.387635 -0.023300 0.504489 Mulliken atomic charges: 1 1 C -0.191790 2 H 0.217192 3 C -0.415687 4 H 0.208625 5 H 0.202393 6 C -0.457339 7 H 0.214034 8 H 0.222574 9 C -0.191790 10 H 0.217192 11 C -0.415687 12 H 0.208625 13 H 0.202393 14 C -0.457339 15 H 0.214034 16 H 0.222574 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025401 3 C -0.004670 6 C -0.020731 9 C 0.025401 11 C -0.004670 14 C -0.020731 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.010916 2 H 0.012441 3 C -0.129366 4 H 0.033175 5 H 0.035323 6 C 0.098513 7 H -0.019438 8 H -0.041564 9 C 0.010916 10 H 0.012441 11 C -0.129366 12 H 0.033175 13 H 0.035323 14 C 0.098513 15 H -0.019438 16 H -0.041564 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.023357 2 H 0.000000 3 C -0.060868 4 H 0.000000 5 H 0.000000 6 C 0.037511 7 H 0.000000 8 H 0.000000 9 C 0.023357 10 H 0.000000 11 C -0.060868 12 H 0.000000 13 H 0.000000 14 C 0.037511 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 723.6972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9477 YY= -38.1942 ZZ= -36.3210 XY= 0.0007 XZ= 0.5889 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1268 YY= 0.6268 ZZ= 2.5000 XY= 0.0007 XZ= 0.5889 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0041 YYY= 0.6043 ZZZ= 0.0000 XYY= 0.0028 XXY= -7.6814 XXZ= 0.0003 XZZ= -0.0002 YZZ= -1.1672 YYZ= -0.0003 XYZ= 0.9351 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1729 YYYY= -258.7957 ZZZZ= -99.8250 XXXY= 0.0503 XXXZ= 38.0251 YYYX= 0.0240 YYYZ= -0.0064 ZZZX= 28.6854 ZZZY= -0.0055 XXYY= -131.7655 XXZZ= -117.7552 YYZZ= -63.0257 XXYZ= -0.0027 YYXZ= 11.5324 ZZXY= 0.0097 N-N= 2.192356135482D+02 E-N=-9.767325186297D+02 KE= 2.312753299604D+02 Exact polarizability: 49.838 0.002 62.046 -6.368 0.001 55.822 Approx polarizability: 36.611 0.003 52.555 -4.472 0.001 52.013 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154556 -0.000370316 -0.000099124 2 1 -0.000028311 -0.000063968 -0.000328613 3 6 0.000027752 0.000378108 -0.000027498 4 1 0.000012418 0.000007864 -0.000029068 5 1 0.000039666 0.000076258 0.000340039 6 6 0.000016923 0.000000191 0.000031418 7 1 0.000009135 0.000001691 0.000039832 8 1 -0.000015105 -0.000029868 0.000000437 9 6 -0.000154687 -0.000370261 0.000099121 10 1 0.000028288 -0.000063980 0.000328612 11 6 -0.000027618 0.000378118 0.000027501 12 1 -0.000012416 0.000007869 0.000029068 13 1 -0.000039639 0.000076275 -0.000340038 14 6 -0.000016923 0.000000197 -0.000031418 15 1 -0.000009134 0.000001695 -0.000039832 16 1 0.000015094 -0.000029873 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378118 RMS 0.000152255 This type of calculation cannot be archived. CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 5 minutes 48.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 14:58:14 2012.