Entering Link 1 = C:\G09W\l1.exe PID= 2144. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 25-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\ny210\Desktop\Module 3\thursday\chair_IRC.chk ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcfc) rhf/3-21g guess=read geom=connecti vity ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3/23(3); 2/29=1/2; 7/9=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=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=10,22=1,42=50,44=3/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 7/9=1,25=1,44=-1/16; 99/5=20,9=1/99; --------- chair_IRC --------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.97758 -1.20583 -0.25671 C -1.4125 0.00048 0.27769 H -1.30176 -2.12524 0.19856 H -0.82323 -1.27787 -1.31734 C -0.97659 1.20653 -0.25686 H -1.80425 0.0008 1.27969 H -1.30023 2.12621 0.19838 H -0.82262 1.27816 -1.31765 C 0.97659 -1.20653 0.25671 C 1.41262 -0.00048 -0.27761 H 1.29999 -2.12624 -0.19865 H 0.82257 -1.2783 1.31745 C 0.97751 1.20582 0.25681 H 1.80459 -0.0006 -1.27952 H 1.30184 2.12519 -0.19846 H 0.82284 1.27797 1.31738 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 eveluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977579 -1.205831 -0.256708 2 6 0 -1.412500 0.000485 0.277692 3 1 0 -1.301764 -2.125238 0.198556 4 1 0 -0.823233 -1.277868 -1.317342 5 6 0 -0.976595 1.206525 -0.256863 6 1 0 -1.804248 0.000795 1.279691 7 1 0 -1.300231 2.126206 0.198375 8 1 0 -0.822625 1.278161 -1.317646 9 6 0 0.976590 -1.206529 0.256708 10 6 0 1.412621 -0.000482 -0.277614 11 1 0 1.299991 -2.126238 -0.198647 12 1 0 0.822567 -1.278297 1.317449 13 6 0 0.977508 1.205820 0.256812 14 1 0 1.804593 -0.000604 -1.279521 15 1 0 1.301837 2.125188 -0.198456 16 1 0 0.822840 1.277969 1.317384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389222 0.000000 3 H 1.075951 2.130076 0.000000 4 H 1.074224 2.127335 1.801381 0.000000 5 C 2.412357 1.389351 3.378430 2.705613 0.000000 6 H 2.121285 1.075857 2.437491 3.056460 2.121272 7 H 3.378413 2.130161 4.251444 3.756680 1.076009 8 H 2.705516 2.127325 3.756537 2.556029 1.074290 9 C 2.020488 2.676765 2.457296 2.392088 3.146668 10 C 2.677006 2.879180 3.479830 2.777012 2.676873 11 H 2.457203 3.479577 2.631900 2.545445 4.036526 12 H 2.392436 2.777031 2.545980 3.106571 3.448157 13 C 3.146765 2.676828 4.036635 3.448091 2.020490 14 H 3.199875 3.574157 4.043295 2.922038 3.199687 15 H 4.036684 3.479756 5.000248 4.165167 2.457357 16 H 3.447976 2.776630 4.165038 4.022890 2.391930 6 7 8 9 10 6 H 0.000000 7 H 2.437344 0.000000 8 H 3.056371 1.801557 0.000000 9 C 3.199560 4.036637 3.448108 0.000000 10 C 3.573996 3.479789 2.777214 1.389307 0.000000 11 H 4.043025 5.000206 4.165044 1.076011 2.130202 12 H 2.921928 4.165241 4.023165 1.074265 2.127253 13 C 3.199459 2.457360 2.392619 2.412349 1.389280 14 H 4.424173 4.043196 2.922151 2.121283 1.075853 15 H 4.042985 2.632153 2.546248 3.378357 2.130026 16 H 2.921334 2.545411 3.106596 2.705810 2.127510 11 12 13 14 15 11 H 0.000000 12 H 1.801523 0.000000 13 C 3.378468 2.705512 0.000000 14 H 2.437464 3.056326 2.121285 0.000000 15 H 4.251426 3.756511 1.075962 2.437306 0.000000 16 H 3.756947 2.556266 1.074217 3.056552 1.801385 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): 4.5906916 4.0334177 2.4715421 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 231.7557572895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ny210\Desktop\Module 3\thursday\chair_IRC.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.619322402 A.U. after 1 cycles Convg = 0.3048D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.77D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.71D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.31D-09 6.99D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 7.13D-12 5.37D-07. Inverted reduced A of dimension 229 with in-core refinement. 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 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10052 -1.03225 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52885 -0.50793 -0.50752 -0.50297 Alpha occ. eigenvalues -- -0.47902 -0.33711 -0.28106 Alpha virt. eigenvalues -- 0.14412 0.20676 0.28003 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41867 0.53025 0.53982 Alpha virt. eigenvalues -- 0.57307 0.57355 0.87999 0.88841 0.89371 Alpha virt. eigenvalues -- 0.93601 0.97946 0.98265 1.06956 1.07131 Alpha virt. eigenvalues -- 1.07491 1.09166 1.12133 1.14696 1.20024 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29577 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45968 1.48851 1.61266 1.62728 1.67686 Alpha virt. eigenvalues -- 1.77719 1.95839 2.00054 2.28239 2.30801 Alpha virt. eigenvalues -- 2.75402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373064 0.438459 0.387647 0.397085 -0.112850 -0.042373 2 C 0.438459 5.303744 -0.044489 -0.049714 0.438418 0.407687 3 H 0.387647 -0.044489 0.471757 -0.024084 0.003386 -0.002378 4 H 0.397085 -0.049714 -0.024084 0.474374 0.000552 0.002274 5 C -0.112850 0.438418 0.003386 0.000552 5.373152 -0.042381 6 H -0.042373 0.407687 -0.002378 0.002274 -0.042381 0.468730 7 H 0.003386 -0.044490 -0.000062 -0.000042 0.387638 -0.002379 8 H 0.000552 -0.049734 -0.000042 0.001855 0.397072 0.002274 9 C 0.093299 -0.055812 -0.010539 -0.021010 -0.018452 0.000216 10 C -0.055772 -0.052639 0.001082 -0.006385 -0.055799 0.000010 11 H -0.010548 0.001084 -0.000292 -0.000563 0.000187 -0.000016 12 H -0.020993 -0.006388 -0.000563 0.000959 0.000460 0.000398 13 C -0.018437 -0.055792 0.000187 0.000461 0.093363 0.000218 14 H 0.000218 0.000010 -0.000016 0.000397 0.000215 0.000004 15 H 0.000187 0.001083 0.000000 -0.000011 -0.010538 -0.000016 16 H 0.000461 -0.006393 -0.000011 -0.000005 -0.021026 0.000398 7 8 9 10 11 12 1 C 0.003386 0.000552 0.093299 -0.055772 -0.010548 -0.020993 2 C -0.044490 -0.049734 -0.055812 -0.052639 0.001084 -0.006388 3 H -0.000062 -0.000042 -0.010539 0.001082 -0.000292 -0.000563 4 H -0.000042 0.001855 -0.021010 -0.006385 -0.000563 0.000959 5 C 0.387638 0.397072 -0.018452 -0.055799 0.000187 0.000460 6 H -0.002379 0.002274 0.000216 0.000010 -0.000016 0.000398 7 H 0.471788 -0.024075 0.000187 0.001083 0.000000 -0.000011 8 H -0.024075 0.474406 0.000460 -0.006381 -0.000011 -0.000005 9 C 0.000187 0.000460 5.373163 0.438442 0.387635 0.397083 10 C 0.001083 -0.006381 0.438442 5.303696 -0.044479 -0.049742 11 H 0.000000 -0.000011 0.387635 -0.044479 0.471783 -0.024078 12 H -0.000011 -0.000005 0.397083 -0.049742 -0.024078 0.474414 13 C -0.010546 -0.020981 -0.112852 0.438453 0.003386 0.000552 14 H -0.000016 0.000397 -0.042376 0.407695 -0.002378 0.002274 15 H -0.000291 -0.000562 0.003387 -0.044500 -0.000062 -0.000042 16 H -0.000562 0.000959 0.000557 -0.049686 -0.000042 0.001854 13 14 15 16 1 C -0.018437 0.000218 0.000187 0.000461 2 C -0.055792 0.000010 0.001083 -0.006393 3 H 0.000187 -0.000016 0.000000 -0.000011 4 H 0.000461 0.000397 -0.000011 -0.000005 5 C 0.093363 0.000215 -0.010538 -0.021026 6 H 0.000218 0.000004 -0.000016 0.000398 7 H -0.010546 -0.000016 -0.000291 -0.000562 8 H -0.020981 0.000397 -0.000562 0.000959 9 C -0.112852 -0.042376 0.003387 0.000557 10 C 0.438453 0.407695 -0.044500 -0.049686 11 H 0.003386 -0.002378 -0.000062 -0.000042 12 H 0.000552 0.002274 -0.000042 0.001854 13 C 5.373007 -0.042376 0.387642 0.397078 14 H -0.042376 0.468723 -0.002379 0.002273 15 H 0.387642 -0.002379 0.471779 -0.024084 16 H 0.397078 0.002273 -0.024084 0.474369 Mulliken atomic charges: 1 1 C -0.433387 2 C -0.225034 3 H 0.218418 4 H 0.223856 5 C -0.433398 6 H 0.207334 7 H 0.218394 8 H 0.223814 9 C -0.433386 10 C -0.225078 11 H 0.218395 12 H 0.223829 13 C -0.433362 14 H 0.207336 15 H 0.218408 16 H 0.223861 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008887 2 C -0.017700 5 C 0.008810 9 C 0.008837 10 C -0.017742 13 C 0.008907 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.980309 2 C -0.373610 3 H 0.531953 4 H 0.401503 5 C -0.980389 6 H 0.467458 7 H 0.531931 8 H 0.401519 9 C -0.980372 10 C -0.373712 11 H 0.531898 12 H 0.401521 13 C -0.980325 14 H 0.467512 15 H 0.531921 16 H 0.401499 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046853 2 C 0.093849 3 H 0.000000 4 H 0.000000 5 C -0.046939 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.046953 10 C 0.093800 11 H 0.000000 12 H 0.000000 13 C -0.046904 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0000 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3734 YY= -35.6429 ZZ= -36.8765 XY= 0.0033 XZ= -2.0260 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4091 YY= 3.3214 ZZ= 2.0877 XY= 0.0033 XZ= -2.0260 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= -0.0022 ZZZ= 0.0001 XYY= -0.0013 XXY= 0.0016 XXZ= -0.0021 XZZ= -0.0011 YZZ= 0.0002 YYZ= 0.0001 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6675 YYYY= -308.2303 ZZZZ= -86.4964 XXXY= 0.0256 XXXZ= -13.2414 YYYX= 0.0094 YYYZ= 0.0113 ZZZX= -2.6554 ZZZY= 0.0030 XXYY= -111.4809 XXZZ= -73.4674 YYZZ= -68.8247 XXYZ= 0.0005 YYXZ= -4.0246 ZZXY= -0.0015 N-N= 2.317557572895D+02 E-N=-1.001852123767D+03 KE= 2.312264304202D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.875 0.003 69.191 -7.401 0.005 45.876 Calling FoFJK, ICntrl= 100147 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 0.000022700 -0.000009078 -0.000005086 2 6 0.000026805 0.000091099 -0.000023396 3 1 0.000004793 -0.000028932 0.000022881 4 1 -0.000012983 0.000017562 -0.000014373 5 6 -0.000037847 -0.000050454 -0.000016933 6 1 -0.000002286 -0.000014661 -0.000007117 7 1 0.000023231 -0.000001537 -0.000006270 8 1 0.000016817 0.000006432 0.000039331 9 6 0.000045427 0.000012604 0.000023730 10 6 -0.000056565 -0.000049234 0.000028310 11 1 -0.000005287 0.000010187 0.000007015 12 1 -0.000018928 -0.000009904 -0.000021215 13 6 -0.000027331 0.000016034 -0.000039667 14 1 -0.000000996 0.000009808 0.000004534 15 1 -0.000010003 0.000031445 -0.000010201 16 1 0.000032454 -0.000031370 0.000018456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091099 RMS 0.000027313 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954807 -1.209321 -0.253490 2 6 0 -1.412501 0.007430 0.277688 3 1 0 -1.301855 -2.124119 0.196380 4 1 0 -0.833776 -1.280252 -1.320154 5 6 0 -0.999376 1.203047 -0.260084 6 1 0 -1.804240 0.003679 1.279692 7 1 0 -1.300140 2.127325 0.200547 8 1 0 -0.812107 1.275768 -1.314852 9 6 0 0.953810 -1.210006 0.253487 10 6 0 1.412620 0.006462 -0.277615 11 1 0 1.300082 -2.125122 -0.196479 12 1 0 0.833099 -1.280697 1.320247 13 6 0 1.000278 1.202327 0.260031 14 1 0 1.804611 0.002277 -1.279514 15 1 0 1.301750 2.126304 -0.200634 16 1 0 0.812292 1.275584 1.314563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404321 0.000000 3 H 1.076884 2.135967 0.000000 4 H 1.075849 2.132170 1.797521 0.000000 5 C 2.412789 1.374544 3.371926 2.705170 0.000000 6 H 2.131561 1.075865 2.439976 3.057691 2.111208 7 H 3.385057 2.124271 4.251446 3.760532 1.075607 8 H 2.706016 2.122578 3.752720 2.556117 1.073729 9 C 1.974803 2.661234 2.434521 2.382592 3.146667 10 C 2.661470 2.879179 3.483162 2.790845 2.692554 11 H 2.434434 3.482919 2.631429 2.555348 4.045770 12 H 2.382929 2.790864 2.555869 3.122529 3.467621 13 C 3.146762 2.692507 4.045876 3.467555 2.066189 14 H 3.183565 3.574174 4.043508 2.933875 3.216120 15 H 4.027560 3.476432 5.000248 4.173538 2.480145 16 H 3.428729 2.762794 4.156673 4.022881 2.401441 6 7 8 9 10 6 H 0.000000 7 H 2.434860 0.000000 8 H 3.055192 1.805480 0.000000 9 C 3.183233 4.027514 3.428881 0.000000 10 C 3.573989 3.476458 2.763405 1.404411 0.000000 11 H 4.043228 5.000209 4.156700 1.076945 2.136094 12 H 2.933739 4.173614 4.023178 1.075892 2.132085 13 C 3.215865 2.480137 2.402164 2.412790 1.374476 14 H 4.424177 4.043005 2.910368 2.131569 1.075860 15 H 4.042781 2.632637 2.536393 3.385004 2.124135 16 H 2.909501 2.535520 3.090712 2.706302 2.122757 11 12 13 14 15 11 H 0.000000 12 H 1.797660 0.000000 13 C 3.371973 2.705072 0.000000 14 H 2.439946 3.057550 2.111225 0.000000 15 H 4.251428 3.760368 1.075561 2.434819 0.000000 16 H 3.753131 2.556372 1.073659 3.055363 1.805303 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): 4.5906037 4.0325839 2.4712139 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 231.7546177791 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) = -231.620547940 A.U. after 10 cycles Convg = 0.7777D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 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 0.012703679 -0.002346954 0.001540433 2 6 -0.000032921 0.003648551 0.000324976 3 1 0.000009948 0.000168209 -0.000143439 4 1 -0.000413729 -0.000047856 0.000241644 5 6 -0.012595420 -0.001278865 -0.002208858 6 1 -0.000050574 0.000118372 -0.000026602 7 1 -0.000034770 -0.000094793 0.000004360 8 1 0.000508204 -0.000154766 0.000538894 9 6 -0.012636612 -0.002318324 -0.001521370 10 6 0.000004968 0.003507174 -0.000320958 11 1 -0.000010260 0.000207132 0.000173019 12 1 0.000381511 -0.000075967 -0.000277446 13 6 0.012528069 -0.001220154 0.002154662 14 1 0.000048915 0.000142461 0.000024646 15 1 0.000048697 -0.000061871 -0.000020986 16 1 -0.000459707 -0.000192349 -0.000482976 ------------------------------------------------------------------- Cartesian Forces: Max 0.012703679 RMS 0.003798016 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 0.31435 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931887 -1.213118 -0.250154 2 6 0 -1.412460 0.014131 0.277995 3 1 0 -1.302169 -2.122927 0.193943 4 1 0 -0.842473 -1.282261 -1.321688 5 6 0 -1.022181 1.200146 -0.263371 6 1 0 -1.805594 0.006343 1.279395 7 1 0 -1.301755 2.128332 0.201882 8 1 0 -0.800695 1.273164 -1.311035 9 6 0 0.930950 -1.213787 0.250170 10 6 0 1.412530 0.013102 -0.277940 11 1 0 1.300582 -2.123869 -0.193927 12 1 0 0.841435 -1.282889 1.321674 13 6 0 1.023043 1.199445 0.263308 14 1 0 1.805894 0.004992 -1.279246 15 1 0 1.303370 2.127385 -0.201988 16 1 0 0.801444 1.272711 1.310893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419871 0.000000 3 H 1.077999 2.141552 0.000000 4 H 1.077479 2.136470 1.793092 0.000000 5 C 2.414989 1.360892 3.366057 2.704565 0.000000 6 H 2.142422 1.075833 2.442424 3.058389 2.102149 7 H 3.392113 2.118465 4.251266 3.763556 1.075246 8 H 2.706341 2.117650 3.748316 2.555789 1.073307 9 C 1.928856 2.645775 2.411746 2.370750 3.147303 10 C 2.645880 2.879173 3.486386 2.802216 2.708709 11 H 2.411752 3.486309 2.631494 2.563754 4.055752 12 H 2.370692 2.802065 2.563685 3.134152 3.485813 13 C 3.147357 2.708663 4.055807 3.485861 2.111950 14 H 3.168322 3.575316 4.044549 2.944939 3.233945 15 H 4.019659 3.474473 5.001075 4.181394 2.504342 16 H 3.408908 2.748140 4.147665 4.020054 2.410225 6 7 8 9 10 6 H 0.000000 7 H 2.432637 0.000000 8 H 3.053685 1.808672 0.000000 9 C 3.168075 4.019585 3.408942 0.000000 10 C 3.575146 3.474446 2.748347 1.419886 0.000000 11 H 4.044356 5.001004 4.147666 1.078007 2.141550 12 H 2.944600 4.181343 4.020094 1.077455 2.136471 13 C 3.233746 2.504255 2.410397 2.415024 1.360904 14 H 4.426002 4.044725 2.898893 2.142443 1.075832 15 H 4.044623 2.636246 2.527206 3.392135 2.118462 16 H 2.898505 2.526943 3.072680 2.706396 2.117649 11 12 13 14 15 11 H 0.000000 12 H 1.793073 0.000000 13 C 3.366082 2.704644 0.000000 14 H 2.442397 3.058366 2.102153 0.000000 15 H 4.251263 3.763629 1.075248 2.432606 0.000000 16 H 3.748384 2.555936 1.073270 3.053662 1.808648 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): 4.5887889 4.0303549 2.4696414 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 231.7429611842 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) = -231.623963635 A.U. after 11 cycles Convg = 0.3664D-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 Calling FoFJK, ICntrl= 2147 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 0.022927875 -0.004028813 0.003097465 2 6 -0.000081151 0.005358351 0.000887682 3 1 0.000125549 0.000392436 -0.000294621 4 1 -0.000504787 -0.000105123 0.000540002 5 6 -0.022625718 -0.001395936 -0.004379663 6 1 -0.000164296 0.000221047 -0.000039056 7 1 -0.000347016 -0.000142010 -0.000058495 8 1 0.000783271 -0.000294487 0.001025607 9 6 -0.022917200 -0.004014898 -0.003118467 10 6 0.000072913 0.005359023 -0.000884548 11 1 -0.000124952 0.000396079 0.000298371 12 1 0.000503422 -0.000106060 -0.000522424 13 6 0.022629231 -0.001424411 0.004350675 14 1 0.000159151 0.000220003 0.000036472 15 1 0.000346118 -0.000142281 0.000060091 16 1 -0.000782410 -0.000292920 -0.000999094 ------------------------------------------------------------------- Cartesian Forces: Max 0.022927875 RMS 0.006820867 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 0.62857 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908762 -1.216900 -0.246521 2 6 0 -1.412404 0.019754 0.278738 3 1 0 -1.301097 -2.121452 0.191577 4 1 0 -0.847588 -1.283942 -1.321260 5 6 0 -1.045119 1.198305 -0.267062 6 1 0 -1.808161 0.008529 1.279014 7 1 0 -1.307459 2.129112 0.201781 8 1 0 -0.790370 1.270445 -1.306461 9 6 0 0.907829 -1.217551 0.246535 10 6 0 1.412471 0.018725 -0.278683 11 1 0 1.299516 -2.122390 -0.191546 12 1 0 0.846575 -1.284565 1.321282 13 6 0 1.045982 1.197579 0.266995 14 1 0 1.808394 0.007170 -1.278890 15 1 0 1.309071 2.128163 -0.201875 16 1 0 0.791147 1.269995 1.306366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434875 0.000000 3 H 1.078922 2.145868 0.000000 4 H 1.078564 2.139774 1.787671 0.000000 5 C 2.419138 1.349732 3.361050 2.704053 0.000000 6 H 2.153568 1.075779 2.444679 3.058530 2.094791 7 H 3.399372 2.113369 4.250582 3.765644 1.074727 8 H 2.706358 2.112821 3.742984 2.555070 1.072592 9 C 1.882314 2.629723 2.387344 2.354544 3.148674 10 C 2.629815 2.879347 3.487830 2.809231 2.726040 11 H 2.387346 3.487758 2.628682 2.566964 4.065714 12 H 2.354526 2.809116 2.566926 3.138984 3.502283 13 C 3.148719 2.726000 4.065764 3.502301 2.158222 14 H 3.153897 3.577696 4.045027 2.953474 3.253481 15 H 4.013754 3.476033 5.002700 4.188874 2.532015 16 H 3.389070 2.734001 4.137892 4.014034 2.419233 6 7 8 9 10 6 H 0.000000 7 H 2.430639 0.000000 8 H 3.051723 1.810935 0.000000 9 C 3.153711 4.013684 3.389070 0.000000 10 C 3.577569 3.476003 2.734161 1.434885 0.000000 11 H 4.044876 5.002629 4.137872 1.078919 2.145863 12 H 2.953219 4.188835 4.014063 1.078576 2.139789 13 C 3.253331 2.531934 2.419352 2.419165 1.349732 14 H 4.429712 4.050132 2.889671 2.153573 1.075780 15 H 4.050064 2.647483 2.522587 3.399392 2.113367 16 H 2.889368 2.522368 3.054188 2.706426 2.112842 11 12 13 14 15 11 H 0.000000 12 H 1.787667 0.000000 13 C 3.361062 2.704132 0.000000 14 H 2.444648 3.058525 2.094781 0.000000 15 H 4.250576 3.765717 1.074728 2.430616 0.000000 16 H 3.743054 2.555205 1.072603 3.051732 1.810936 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): 4.5849991 4.0263567 2.4666648 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 231.7162566120 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) = -231.628957255 A.U. after 11 cycles Convg = 0.3450D-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 Calling FoFJK, ICntrl= 2147 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 0.029359254 -0.004584881 0.004658688 2 6 0.000062011 0.005671636 0.001292362 3 1 0.000331885 0.000410148 -0.000309509 4 1 -0.000331410 -0.000130387 0.000515968 5 6 -0.029144853 -0.001261450 -0.005790598 6 1 -0.000310826 0.000209259 -0.000061314 7 1 -0.000906434 0.000002835 -0.000150679 8 1 0.000854054 -0.000312127 0.001133585 9 6 -0.029353802 -0.004565366 -0.004645386 10 6 -0.000067408 0.005664904 -0.001302227 11 1 -0.000329342 0.000408712 0.000309061 12 1 0.000330880 -0.000130046 -0.000524165 13 6 0.029139365 -0.001280249 0.005805607 14 1 0.000308269 0.000208725 0.000060294 15 1 0.000905950 0.000001723 0.000150213 16 1 -0.000847592 -0.000313436 -0.001141899 ------------------------------------------------------------------- Cartesian Forces: Max 0.029359254 RMS 0.008723924 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 0.94278 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885636 -1.220300 -0.242552 2 6 0 -1.412263 0.024232 0.279724 3 1 0 -1.297762 -2.119880 0.189671 4 1 0 -0.849565 -1.285238 -1.319614 5 6 0 -1.068253 1.197224 -0.271113 6 1 0 -1.811627 0.009940 1.278467 7 1 0 -1.317727 2.129888 0.200179 8 1 0 -0.781890 1.268052 -1.301685 9 6 0 0.884709 -1.220936 0.242569 10 6 0 1.412326 0.023199 -0.279675 11 1 0 1.296199 -2.120818 -0.189635 12 1 0 0.848533 -1.285862 1.319625 13 6 0 1.069113 1.196482 0.271052 14 1 0 1.811843 0.008573 -1.278353 15 1 0 1.319335 2.128928 -0.200279 16 1 0 0.782712 1.267601 1.301587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448781 0.000000 3 H 1.079773 2.149055 0.000000 4 H 1.079620 2.142247 1.781978 0.000000 5 C 2.424579 1.340774 3.356810 2.703664 0.000000 6 H 2.164359 1.075726 2.446562 3.058280 2.088887 7 H 3.406827 2.109277 4.249828 3.767232 1.074345 8 H 2.706366 2.108390 3.737425 2.554250 1.071960 9 C 1.835609 2.613025 2.360948 2.335006 3.150464 10 C 2.613100 2.879449 3.486782 2.812407 2.744390 11 H 2.360961 3.486732 2.621546 2.565024 4.075129 12 H 2.334960 2.812284 2.564949 3.138330 3.517134 13 C 3.150502 2.744353 4.075166 3.517169 2.205057 14 H 3.139969 3.580881 4.044138 2.959518 3.274504 15 H 4.010113 3.481634 5.005359 4.196852 2.563916 16 H 3.370074 2.721780 4.127924 4.006496 2.429899 6 7 8 9 10 6 H 0.000000 7 H 2.429161 0.000000 8 H 3.049654 1.812589 0.000000 9 C 3.139804 4.010055 3.370064 0.000000 10 C 3.580762 3.481607 2.721901 1.448789 0.000000 11 H 4.044012 5.005304 4.127899 1.079774 2.149047 12 H 2.959265 4.196807 4.006497 1.079618 2.142257 13 C 3.274360 2.563840 2.429987 2.424609 1.340779 14 H 4.434734 4.059587 2.883450 2.164364 1.075725 15 H 4.059522 2.667295 2.523757 3.406846 2.109276 16 H 2.883199 2.523585 3.037270 2.706426 2.108398 11 12 13 14 15 11 H 0.000000 12 H 1.781971 0.000000 13 C 3.356826 2.703737 0.000000 14 H 2.446529 3.058270 2.088883 0.000000 15 H 4.249822 3.767301 1.074346 2.429138 0.000000 16 H 3.737485 2.554375 1.071955 3.049648 1.812581 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): 4.5804862 4.0202593 2.4626000 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 231.6818624384 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) = -231.634826448 A.U. after 11 cycles Convg = 0.3003D-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 Calling FoFJK, ICntrl= 2147 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 0.031987333 -0.004314251 0.005652936 2 6 0.000274634 0.004808535 0.001669827 3 1 0.000593875 0.000347696 -0.000247453 4 1 0.000027461 -0.000117462 0.000539794 5 6 -0.032313793 -0.000690794 -0.006684498 6 1 -0.000457799 0.000115668 -0.000085819 7 1 -0.001615064 0.000115557 -0.000308127 8 1 0.000701468 -0.000260964 0.001108245 9 6 -0.031983670 -0.004293354 -0.005652833 10 6 -0.000279451 0.004808880 -0.001674724 11 1 -0.000593503 0.000347935 0.000248120 12 1 -0.000025711 -0.000117006 -0.000537326 13 6 0.032316046 -0.000718400 0.006684550 14 1 0.000454765 0.000114831 0.000084408 15 1 0.001614804 0.000114055 0.000308249 16 1 -0.000701396 -0.000260927 -0.001105350 ------------------------------------------------------------------- Cartesian Forces: Max 0.032316046 RMS 0.009562405 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.25700 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862856 -1.223183 -0.238311 2 6 0 -1.411990 0.027540 0.280933 3 1 0 -1.292015 -2.118404 0.188306 4 1 0 -0.848155 -1.286152 -1.316872 5 6 0 -1.091629 1.196818 -0.275509 6 1 0 -1.816102 0.010351 1.277687 7 1 0 -1.333595 2.130588 0.196855 8 1 0 -0.775783 1.266199 -1.296982 9 6 0 0.861932 -1.223804 0.238328 10 6 0 1.412049 0.026507 -0.280888 11 1 0 1.290452 -2.119340 -0.188267 12 1 0 0.847145 -1.286770 1.316893 13 6 0 1.092491 1.196056 0.275449 14 1 0 1.816292 0.008978 -1.277583 15 1 0 1.335203 2.129615 -0.196951 16 1 0 0.776597 1.265748 1.296889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461325 0.000000 3 H 1.080555 2.151290 0.000000 4 H 1.080498 2.143986 1.776293 0.000000 5 C 2.431075 1.333967 3.353501 2.703489 0.000000 6 H 2.174519 1.075696 2.448063 3.057708 2.084462 7 H 3.414490 2.106187 4.249203 3.768439 1.074059 8 H 2.706546 2.104483 3.732038 2.553454 1.071438 9 C 1.789435 2.595842 2.332873 2.312343 3.152751 10 C 2.595908 2.879382 3.483210 2.811558 2.763704 11 H 2.332882 3.483164 2.609779 2.557653 4.083971 12 H 2.312317 2.811462 2.557603 3.132214 3.530269 13 C 3.152785 2.763672 4.084006 3.530290 2.252539 14 H 3.126683 3.584845 4.041801 2.962799 3.297138 15 H 4.009293 3.492014 5.009627 4.205798 2.601115 16 H 3.352525 2.712054 4.118324 3.997969 2.442837 6 7 8 9 10 6 H 0.000000 7 H 2.428253 0.000000 8 H 3.047677 1.813801 0.000000 9 C 3.126542 4.009240 3.352521 0.000000 10 C 3.584742 3.491985 2.712175 1.461333 0.000000 11 H 4.041693 5.009573 4.118306 1.080554 2.151284 12 H 2.962591 4.205764 3.997986 1.080503 2.143996 13 C 3.297012 2.601042 2.442930 2.431102 1.333969 14 H 4.441136 4.073940 2.880943 2.174521 1.075696 15 H 4.073888 2.697697 2.532157 3.414509 2.106184 16 H 2.880708 2.531982 3.022920 2.706603 2.104494 11 12 13 14 15 11 H 0.000000 12 H 1.776288 0.000000 13 C 3.353516 2.703559 0.000000 14 H 2.448031 3.057698 2.084454 0.000000 15 H 4.249199 3.768503 1.074059 2.428232 0.000000 16 H 3.732098 2.553572 1.071441 3.047678 1.813799 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): 4.5756648 4.0113249 2.4573486 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 231.6361397238 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) = -231.640982310 A.U. after 11 cycles Convg = 0.2396D-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 Calling FoFJK, ICntrl= 2147 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 0.031373006 -0.003471531 0.006064835 2 6 0.000508439 0.003503150 0.001871601 3 1 0.000833834 0.000249634 -0.000155072 4 1 0.000396344 -0.000075759 0.000497758 5 6 -0.032975082 -0.000229503 -0.007034433 6 1 -0.000572391 -0.000032351 -0.000120869 7 1 -0.002344172 0.000203468 -0.000478407 8 1 0.000401244 -0.000142937 0.000988734 9 6 -0.031369282 -0.003450083 -0.006058222 10 6 -0.000513010 0.003500470 -0.001878454 11 1 -0.000832974 0.000249476 0.000154862 12 1 -0.000395617 -0.000075064 -0.000500355 13 6 0.032973388 -0.000254149 0.007041609 14 1 0.000570397 -0.000033002 0.000119757 15 1 0.002344193 0.000201740 0.000478301 16 1 -0.000398314 -0.000143561 -0.000991647 ------------------------------------------------------------------- Cartesian Forces: Max 0.032975082 RMS 0.009561773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 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 = 1.57120 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840924 -1.225437 -0.233956 2 6 0 -1.411579 0.029800 0.282294 3 1 0 -1.284028 -2.117121 0.187453 4 1 0 -0.843780 -1.286577 -1.313440 5 6 0 -1.115395 1.196854 -0.280183 6 1 0 -1.821572 0.009531 1.276589 7 1 0 -1.355873 2.131067 0.191721 8 1 0 -0.772514 1.265208 -1.292517 9 6 0 0.840002 -1.226043 0.233977 10 6 0 1.411635 0.028766 -0.282254 11 1 0 1.282471 -2.118053 -0.187412 12 1 0 0.842771 -1.287191 1.313459 13 6 0 1.116256 1.196074 0.280126 14 1 0 1.821746 0.008150 -1.276494 15 1 0 1.357479 2.130077 -0.191818 16 1 0 0.773348 1.264756 1.292422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472339 0.000000 3 H 1.081216 2.152797 0.000000 4 H 1.081218 2.145137 1.770961 0.000000 5 C 2.438229 1.328954 3.351052 2.703484 0.000000 6 H 2.183704 1.075699 2.449044 3.056833 2.081337 7 H 3.422352 2.103956 4.248798 3.769356 1.073908 8 H 2.707128 2.101110 3.727212 2.552866 1.071009 9 C 1.744843 2.578584 2.303843 2.287638 3.155688 10 C 2.578639 2.879106 3.477364 2.807200 2.783938 11 H 2.303853 3.477327 2.593732 2.545631 4.092307 12 H 2.287605 2.807109 2.545574 3.121707 3.541834 13 C 3.155717 2.783909 4.092337 3.541857 2.300916 14 H 3.114231 3.589523 4.038039 2.963565 3.321513 15 H 4.011761 3.507652 5.015984 4.216290 2.644583 16 H 3.337180 2.705436 4.109848 3.989352 2.458668 6 7 8 9 10 6 H 0.000000 7 H 2.427907 0.000000 8 H 3.045908 1.814657 0.000000 9 C 3.114107 4.011713 3.337173 0.000000 10 C 3.589428 3.507623 2.705536 1.472346 0.000000 11 H 4.037945 5.015937 4.109827 1.081217 2.152791 12 H 2.963372 4.216257 3.989360 1.081216 2.145145 13 C 3.321395 2.644513 2.458747 2.438257 1.328957 14 H 4.448820 4.093860 2.882817 2.183706 1.075699 15 H 4.093812 2.740325 2.548804 3.422371 2.103953 16 H 2.882613 2.548651 3.011909 2.707181 2.101115 11 12 13 14 15 11 H 0.000000 12 H 1.770956 0.000000 13 C 3.351068 2.703549 0.000000 14 H 2.449012 3.056821 2.081331 0.000000 15 H 4.248794 3.769417 1.073909 2.427887 0.000000 16 H 3.727267 2.552978 1.071003 3.045903 1.814650 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): 4.5712493 3.9983422 2.4507228 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 231.5746472763 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) = -231.646992896 A.U. after 11 cycles Convg = 0.1855D-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 Calling FoFJK, ICntrl= 2147 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 0.028251690 -0.002323138 0.005826554 2 6 0.000656743 0.002194245 0.001889876 3 1 0.000953072 0.000132444 -0.000065528 4 1 0.000654114 -0.000020087 0.000403742 5 6 -0.032016561 -0.000016339 -0.006891060 6 1 -0.000643547 -0.000189898 -0.000166083 7 1 -0.002968916 0.000218482 -0.000630324 8 1 0.000053548 0.000008784 0.000796587 9 6 -0.028248274 -0.002304103 -0.005825352 10 6 -0.000661253 0.002194451 -0.001894288 11 1 -0.000953122 0.000133037 0.000065810 12 1 -0.000652526 -0.000019304 -0.000402130 13 6 0.032018870 -0.000042596 0.006889968 14 1 0.000641285 -0.000190559 0.000165042 15 1 0.002968867 0.000216166 0.000630546 16 1 -0.000053989 0.000008416 -0.000793359 ------------------------------------------------------------------- Cartesian Forces: Max 0.032018870 RMS 0.008969137 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= -0.0013178161 Current lowest Hessian eigenvalue = 0.0009920239 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.88539 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820520 -1.226974 -0.229739 2 6 0 -1.411092 0.031162 0.283738 3 1 0 -1.274561 -2.116059 0.186938 4 1 0 -0.837213 -1.286411 -1.309755 5 6 0 -1.139823 1.197102 -0.285077 6 1 0 -1.828038 0.007336 1.275092 7 1 0 -1.385184 2.131053 0.184805 8 1 0 -0.772425 1.265351 -1.288446 9 6 0 0.819601 -1.227566 0.229761 10 6 0 1.411145 0.030127 -0.283702 11 1 0 1.273003 -2.116986 -0.186895 12 1 0 0.836223 -1.287017 1.309780 13 6 0 1.140687 1.196302 0.285021 14 1 0 1.828190 0.005950 -1.275005 15 1 0 1.386791 2.130040 -0.184897 16 1 0 0.773253 1.264895 1.288356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481668 0.000000 3 H 1.081779 2.153734 0.000000 4 H 1.081778 2.145823 1.766261 0.000000 5 C 2.445641 1.325350 3.349327 2.703586 0.000000 6 H 2.191605 1.075730 2.449332 3.055642 2.079257 7 H 3.430311 2.102379 4.248553 3.770019 1.073897 8 H 2.708294 2.098304 3.723283 2.552674 1.070696 9 C 1.703273 2.561893 2.275251 2.262434 3.159654 10 C 2.561941 2.878716 3.469962 2.800209 2.805222 11 H 2.275257 3.469928 2.574846 2.530549 4.100555 12 H 2.262416 2.800140 2.530513 3.108433 3.552348 13 C 3.159680 2.805196 4.100583 3.552361 2.350689 14 H 3.102958 3.594894 4.033270 2.962395 3.347821 15 H 4.017931 3.528888 5.024979 4.228905 2.695216 16 H 3.324776 2.702353 4.103354 3.981576 2.477932 6 7 8 9 10 6 H 0.000000 7 H 2.427965 0.000000 8 H 3.044446 1.815319 0.000000 9 C 3.102852 4.017887 3.324776 0.000000 10 C 3.594811 3.528858 2.702455 1.481675 0.000000 11 H 4.033188 5.024933 4.103339 1.081778 2.153729 12 H 2.962236 4.228880 3.981597 1.081782 2.145831 13 C 3.347717 2.695149 2.478016 2.445667 1.325352 14 H 4.457690 4.119816 2.889545 2.191606 1.075729 15 H 4.119777 2.796520 2.574436 3.430330 2.102377 16 H 2.889350 2.574278 3.004835 2.708344 2.098314 11 12 13 14 15 11 H 0.000000 12 H 1.766257 0.000000 13 C 3.349342 2.703647 0.000000 14 H 2.449301 3.055631 2.079250 0.000000 15 H 4.248550 3.770075 1.073897 2.427947 0.000000 16 H 3.723337 2.552779 1.070698 3.044447 1.815318 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): 4.5679117 3.9794532 2.4422955 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 231.4835605207 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) = -231.652568969 A.U. after 11 cycles Convg = 0.1617D-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 Calling FoFJK, ICntrl= 2147 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 0.023380946 -0.001135622 0.005013724 2 6 0.000602440 0.001137777 0.001737563 3 1 0.000922351 0.000037065 -0.000012927 4 1 0.000743071 0.000042824 0.000262733 5 6 -0.030099237 -0.000053893 -0.006367072 6 1 -0.000670741 -0.000324940 -0.000212204 7 1 -0.003400927 0.000139311 -0.000746045 8 1 -0.000281678 0.000163006 0.000586134 9 6 -0.023377236 -0.001119457 -0.005008501 10 6 -0.000606838 0.001136336 -0.001742866 11 1 -0.000921930 0.000037265 0.000012713 12 1 -0.000742417 0.000043645 -0.000264520 13 6 0.030097639 -0.000076733 0.006372487 14 1 0.000669300 -0.000325553 0.000211310 15 1 0.003400883 0.000136897 0.000746083 16 1 0.000284373 0.000162071 -0.000588612 ------------------------------------------------------------------- Cartesian Forces: Max 0.030099237 RMS 0.008007324 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 2.19953 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802483 -1.227737 -0.225988 2 6 0 -1.410706 0.031796 0.285184 3 1 0 -1.264721 -2.115154 0.186444 4 1 0 -0.829606 -1.285496 -1.306332 5 6 0 -1.165235 1.197335 -0.290122 6 1 0 -1.835458 0.003724 1.273156 7 1 0 -1.421747 2.130157 0.176299 8 1 0 -0.775845 1.266837 -1.284871 9 6 0 0.801567 -1.228316 0.226012 10 6 0 1.410755 0.030760 -0.285152 11 1 0 1.263168 -2.116075 -0.186400 12 1 0 0.828618 -1.286094 1.306356 13 6 0 1.166097 1.196516 0.290068 14 1 0 1.835595 0.002330 -1.273076 15 1 0 1.423350 2.129116 -0.176391 16 1 0 0.776697 1.266375 1.284780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489179 0.000000 3 H 1.082254 2.154172 0.000000 4 H 1.082227 2.146126 1.762395 0.000000 5 C 2.452891 1.322768 3.348074 2.703660 0.000000 6 H 2.197945 1.075775 2.448740 3.054109 2.077919 7 H 3.438135 2.101213 4.248227 3.770346 1.074013 8 H 2.710137 2.096055 3.720434 2.552989 1.070505 9 C 1.666517 2.546671 2.248909 2.238766 3.165199 10 C 2.546711 2.878529 3.462011 2.791874 2.827834 11 H 2.248916 3.461985 2.555237 2.514719 4.109329 12 H 2.238743 2.791809 2.514679 3.094486 3.562529 13 C 3.165221 2.827811 4.109353 3.562543 2.402442 14 H 3.093366 3.601043 4.028138 2.960219 3.376272 15 H 4.028058 3.555794 5.036984 4.244072 2.753528 16 H 3.316146 2.703352 4.099814 3.975690 2.501236 6 7 8 9 10 6 H 0.000000 7 H 2.428162 0.000000 8 H 3.043310 1.815910 0.000000 9 C 3.093273 4.028019 3.316140 0.000000 10 C 3.600966 3.555766 2.703432 1.489185 0.000000 11 H 4.028068 5.036944 4.099793 1.082255 2.154167 12 H 2.960073 4.244048 3.975703 1.082226 2.146132 13 C 3.376174 2.753465 2.501303 2.452916 1.322771 14 H 4.467654 4.151941 2.901506 2.197946 1.075775 15 H 4.151904 2.866874 2.609351 3.438152 2.101211 16 H 2.901341 2.609216 3.002248 2.710183 2.096058 11 12 13 14 15 11 H 0.000000 12 H 1.762391 0.000000 13 C 3.348090 2.703717 0.000000 14 H 2.448709 3.054097 2.077914 0.000000 15 H 4.248224 3.770398 1.074013 2.428145 0.000000 16 H 3.720483 2.553089 1.070497 3.043305 1.815902 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): 4.5663049 3.9523839 2.4314626 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 231.3409256264 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) = -231.657545863 A.U. after 11 cycles Convg = 0.1701D-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 Calling FoFJK, ICntrl= 2147 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 0.017614323 -0.000097183 0.003788659 2 6 0.000251167 0.000379279 0.001475504 3 1 0.000757631 -0.000017744 -0.000006739 4 1 0.000682724 0.000107336 0.000118240 5 6 -0.027661804 -0.000208809 -0.005595549 6 1 -0.000659070 -0.000416601 -0.000248931 7 1 -0.003594860 -0.000031392 -0.000818383 8 1 -0.000571842 0.000291790 0.000390301 9 6 -0.017610857 -0.000085423 -0.003787879 10 6 -0.000255073 0.000379830 -0.001478609 11 1 -0.000757883 -0.000017103 0.000007013 12 1 -0.000681326 0.000108061 -0.000116759 13 6 0.027664662 -0.000231935 0.005592277 14 1 0.000657206 -0.000417077 0.000248171 15 1 0.003594543 -0.000034123 0.000818638 16 1 0.000570459 0.000291094 -0.000385954 ------------------------------------------------------------------- Cartesian Forces: Max 0.027664662 RMS 0.006890319 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 = 2.51356 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787741 -1.227703 -0.223057 2 6 0 -1.410747 0.031846 0.286547 3 1 0 -1.255821 -2.114296 0.185574 4 1 0 -0.822122 -1.283653 -1.303618 5 6 0 -1.191812 1.197387 -0.295219 6 1 0 -1.843762 -0.001225 1.270817 7 1 0 -1.465158 2.127960 0.166563 8 1 0 -0.783084 1.269741 -1.281878 9 6 0 0.786828 -1.228272 0.223084 10 6 0 1.410793 0.030810 -0.286518 11 1 0 1.254265 -2.115212 -0.185530 12 1 0 0.821154 -1.284243 1.303649 13 6 0 1.192677 1.196546 0.295165 14 1 0 1.843876 -0.002625 -1.270745 15 1 0 1.466759 2.126887 -0.166648 16 1 0 0.783920 1.269269 1.281792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494757 0.000000 3 H 1.082648 2.154095 0.000000 4 H 1.082555 2.146076 1.759476 0.000000 5 C 2.459582 1.320935 3.347014 2.703535 0.000000 6 H 2.202519 1.075817 2.447141 3.052226 2.077059 7 H 3.445457 2.100250 4.247461 3.770150 1.074210 8 H 2.712628 2.094350 3.718683 2.553785 1.070416 9 C 1.636553 2.534020 2.226849 2.218694 3.172929 10 C 2.534054 2.879147 3.454733 2.783561 2.852110 11 H 2.226851 3.454707 2.537371 2.500598 4.119301 12 H 2.218686 2.783517 2.500581 3.081914 3.573080 13 C 3.172947 2.852090 4.119324 3.573081 2.456490 14 H 3.086077 3.608174 4.023449 2.957982 3.406917 15 H 4.042181 3.588122 5.052142 4.261861 2.819309 16 H 3.312032 2.708928 4.100092 3.972546 2.528962 6 7 8 9 10 6 H 0.000000 7 H 2.428197 0.000000 8 H 3.042473 1.816520 0.000000 9 C 3.085999 4.042144 3.312039 0.000000 10 C 3.608108 3.588094 2.709019 1.494762 0.000000 11 H 4.023389 5.052102 4.100083 1.082647 2.154091 12 H 2.957869 4.261844 3.972576 1.082558 2.146082 13 C 3.406833 2.819248 2.529042 2.459605 1.320936 14 H 4.478639 4.189863 2.918897 2.202518 1.075816 15 H 4.189834 2.950791 2.653343 3.445474 2.100248 16 H 2.918730 2.653194 3.004647 2.712671 2.094361 11 12 13 14 15 11 H 0.000000 12 H 1.759474 0.000000 13 C 3.347029 2.703587 0.000000 14 H 2.447112 3.052214 2.077052 0.000000 15 H 4.247460 3.770197 1.074210 2.428181 0.000000 16 H 3.718732 2.553877 1.070422 3.042477 1.816523 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): 4.5669302 3.9149981 2.4175710 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 231.1186429818 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) = -231.661878211 A.U. after 11 cycles Convg = 0.1845D-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 Calling FoFJK, ICntrl= 2147 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 0.012014945 0.000672682 0.002465168 2 6 -0.000413059 -0.000071174 0.001141664 3 1 0.000521480 -0.000032670 -0.000039950 4 1 0.000529322 0.000165652 -0.000019836 5 6 -0.025002326 -0.000391261 -0.004674368 6 1 -0.000619036 -0.000458168 -0.000263068 7 1 -0.003541190 -0.000255966 -0.000842879 8 1 -0.000797829 0.000378875 0.000216790 9 6 -0.012011335 0.000681089 -0.002460261 10 6 0.000409589 -0.000073093 -0.001146000 11 1 -0.000520981 -0.000032693 0.000039727 12 1 -0.000529171 0.000166205 0.000017713 13 6 0.024998488 -0.000409820 0.004681663 14 1 0.000618281 -0.000458739 0.000262370 15 1 0.003540769 -0.000258474 0.000842920 16 1 0.000802054 0.000377557 -0.000221652 ------------------------------------------------------------------- Cartesian Forces: Max 0.025002326 RMS 0.005826579 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 = 0.31389 NET REACTION COORDINATE UP TO THIS POINT = 2.82745 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776775 -1.226923 -0.221178 2 6 0 -1.411657 0.031484 0.287721 3 1 0 -1.248964 -2.113374 0.183946 4 1 0 -0.815763 -1.280762 -1.301967 5 6 0 -1.219392 1.197124 -0.300192 6 1 0 -1.852723 -0.007254 1.268225 7 1 0 -1.513661 2.124185 0.156274 8 1 0 -0.794262 1.273980 -1.279523 9 6 0 0.775866 -1.227484 0.221207 10 6 0 1.411699 0.030446 -0.287697 11 1 0 1.247416 -2.114285 -0.183900 12 1 0 0.814792 -1.281345 1.301994 13 6 0 1.220254 1.196262 0.300142 14 1 0 1.852825 -0.008663 -1.268159 15 1 0 1.515252 2.123074 -0.156362 16 1 0 0.795143 1.273497 1.279435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498546 0.000000 3 H 1.082998 2.153522 0.000000 4 H 1.082831 2.145737 1.757510 0.000000 5 C 2.465391 1.319592 3.345842 2.703032 0.000000 6 H 2.205352 1.075838 2.444571 3.050081 2.076431 7 H 3.451868 2.099305 4.245909 3.769243 1.074430 8 H 2.715679 2.093138 3.717884 2.554930 1.070388 9 C 1.614435 2.524814 2.210459 2.203674 3.183023 10 C 2.524840 2.881396 3.449281 2.776616 2.878182 11 H 2.210464 3.449264 2.523336 2.490289 4.130871 12 H 2.203656 2.776571 2.490260 3.072347 3.584371 13 C 3.183037 2.878162 4.130888 3.584378 2.512424 14 H 3.081416 3.616520 4.019890 2.956474 3.439390 15 H 4.059565 3.624742 5.069931 4.281605 2.890735 16 H 3.312833 2.719569 4.104798 3.972768 2.561134 6 7 8 9 10 6 H 0.000000 7 H 2.427845 0.000000 8 H 3.041861 1.817113 0.000000 9 C 3.081346 4.059537 3.312826 0.000000 10 C 3.616457 3.624719 2.719625 1.498551 0.000000 11 H 4.019839 5.069901 4.104775 1.082999 2.153517 12 H 2.956363 4.281589 3.972778 1.082828 2.145742 13 C 3.439306 2.890681 2.561183 2.465412 1.319596 14 H 4.490471 4.232173 2.941492 2.205352 1.075838 15 H 4.232139 3.045006 2.704867 3.451883 2.099301 16 H 2.941367 2.704762 3.012387 2.715718 2.093136 11 12 13 14 15 11 H 0.000000 12 H 1.757507 0.000000 13 C 3.345857 2.703081 0.000000 14 H 2.444542 3.050068 2.076429 0.000000 15 H 4.245906 3.769286 1.074430 2.427829 0.000000 16 H 3.717925 2.555018 1.070374 3.041852 1.817100 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): 4.5701166 3.8667707 2.4004025 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 230.7997862661 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) = -231.665620013 A.U. after 11 cycles Convg = 0.1811D-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 Calling FoFJK, ICntrl= 2147 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 0.007519582 0.001132991 0.001317791 2 6 -0.001267035 -0.000337464 0.000809491 3 1 0.000314640 -0.000007885 -0.000098491 4 1 0.000373905 0.000209995 -0.000095265 5 6 -0.022338751 -0.000462691 -0.003715902 6 1 -0.000567699 -0.000451508 -0.000245866 7 1 -0.003288758 -0.000481329 -0.000819510 8 1 -0.000941570 0.000406454 0.000052242 9 6 -0.007516512 0.001137625 -0.001319055 10 6 0.001264353 -0.000336973 -0.000810587 11 1 -0.000315167 -0.000007298 0.000098992 12 1 -0.000372460 0.000210484 0.000097725 13 6 0.022344922 -0.000482707 0.003706378 14 1 0.000565773 -0.000451616 0.000245419 15 1 0.003287991 -0.000483837 0.000819771 16 1 0.000936788 0.000405759 -0.000043133 ------------------------------------------------------------------- Cartesian Forces: Max 0.022344922 RMS 0.004952813 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 = 0.31384 NET REACTION COORDINATE UP TO THIS POINT = 3.14129 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769225 -1.225503 -0.220317 2 6 0 -1.413816 0.030826 0.288640 3 1 0 -1.244249 -2.112344 0.181369 4 1 0 -0.810662 -1.276838 -1.301343 5 6 0 -1.247536 1.196536 -0.304866 6 1 0 -1.862111 -0.014000 1.265596 7 1 0 -1.564801 2.118848 0.146125 8 1 0 -0.809079 1.279172 -1.277857 9 6 0 0.768319 -1.226060 0.220348 10 6 0 1.413856 0.029786 -0.288617 11 1 0 1.242693 -2.113253 -0.181323 12 1 0 0.809720 -1.277414 1.301380 13 6 0 1.248402 1.195651 0.304813 14 1 0 1.862190 -0.015412 -1.265537 15 1 0 1.566390 2.117702 -0.146200 16 1 0 0.809905 1.278669 1.277779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500966 0.000000 3 H 1.083276 2.152541 0.000000 4 H 1.083037 2.145186 1.756275 0.000000 5 C 2.470264 1.318628 3.344417 2.702111 0.000000 6 H 2.206825 1.075834 2.441382 3.047864 2.075921 7 H 3.457153 2.098319 4.243463 3.767568 1.074573 8 H 2.719076 2.092365 3.717673 2.556118 1.070414 9 C 1.599446 2.519154 2.199420 2.193468 3.195073 10 C 2.519178 2.885994 3.446031 2.771527 2.905956 11 H 2.199417 3.446009 2.513250 2.484009 4.143816 12 H 2.193473 2.771506 2.484012 3.065909 3.596214 13 C 3.195085 2.905940 4.143836 3.596204 2.569322 14 H 3.079147 3.626268 4.017539 2.955776 3.473054 15 H 4.078922 3.664119 5.089231 4.302049 2.965114 16 H 3.317954 2.735040 4.113469 3.976018 2.597032 6 7 8 9 10 6 H 0.000000 7 H 2.427066 0.000000 8 H 3.041434 1.817662 0.000000 9 C 3.079089 4.078892 3.317979 0.000000 10 C 3.626218 3.664093 2.735142 1.500970 0.000000 11 H 4.017492 5.089196 4.113478 1.083274 2.152539 12 H 2.955702 4.302041 3.976067 1.083042 2.145190 13 C 3.472988 2.965060 2.597123 2.470282 1.318626 14 H 4.503004 4.276928 2.968463 2.206824 1.075834 15 H 4.276907 3.144806 2.761636 3.457169 2.098319 16 H 2.968301 2.761479 3.025291 2.719109 2.092382 11 12 13 14 15 11 H 0.000000 12 H 1.756274 0.000000 13 C 3.344429 2.702154 0.000000 14 H 2.441359 3.047852 2.075911 0.000000 15 H 4.243465 3.767605 1.074573 2.427053 0.000000 16 H 3.717717 2.556192 1.070436 3.041447 1.817680 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): 4.5758251 3.8094467 2.3803821 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 230.3903381070 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) = -231.668870443 A.U. after 10 cycles Convg = 0.9533D-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 Calling FoFJK, ICntrl= 2147 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 0.004529287 0.001373471 0.000503768 2 6 -0.002093273 -0.000465111 0.000494034 3 1 0.000174371 0.000015930 -0.000157343 4 1 0.000252707 0.000233855 -0.000134324 5 6 -0.019829385 -0.000486401 -0.002815063 6 1 -0.000519412 -0.000414481 -0.000201659 7 1 -0.002925862 -0.000630171 -0.000744894 8 1 -0.001006338 0.000382041 -0.000093509 9 6 -0.004526388 0.001377109 -0.000497681 10 6 0.002091062 -0.000469529 -0.000498848 11 1 -0.000173153 0.000015337 0.000156919 12 1 -0.000253480 0.000234116 0.000130576 13 6 0.019817739 -0.000498735 0.002833397 14 1 0.000519921 -0.000415416 0.000201043 15 1 0.002925104 -0.000632252 0.000744942 16 1 0.001017100 0.000380238 0.000078640 ------------------------------------------------------------------- Cartesian Forces: Max 0.019829385 RMS 0.004281941 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 = 0.31394 NET REACTION COORDINATE UP TO THIS POINT = 3.45523 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764049 -1.223562 -0.220279 2 6 0 -1.417398 0.029972 0.289266 3 1 0 -1.241124 -2.111245 0.177754 4 1 0 -0.806552 -1.271995 -1.301601 5 6 0 -1.275894 1.195645 -0.309091 6 1 0 -1.871795 -0.021173 1.263084 7 1 0 -1.616412 2.112223 0.136664 8 1 0 -0.826955 1.284830 -1.276822 9 6 0 0.763148 -1.224114 0.220312 10 6 0 1.417433 0.028928 -0.289250 11 1 0 1.239586 -2.112153 -0.177702 12 1 0 0.805588 -1.272567 1.301627 13 6 0 1.276751 1.194739 0.309046 14 1 0 1.871869 -0.022600 -1.263031 15 1 0 1.617977 2.111034 -0.136754 16 1 0 0.827911 1.284317 1.276735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502614 0.000000 3 H 1.083519 2.151352 0.000000 4 H 1.083240 2.144553 1.755473 0.000000 5 C 2.474355 1.317896 3.342716 2.700853 0.000000 6 H 2.207534 1.075831 2.438050 3.045802 2.075446 7 H 3.461415 2.097300 4.240308 3.765291 1.074600 8 H 2.722548 2.091871 3.717614 2.557027 1.070515 9 C 1.589481 2.516399 2.192240 2.186885 3.208301 10 C 2.516416 2.893259 3.444758 2.768278 2.935240 11 H 2.192250 3.444752 2.506047 2.481067 4.157695 12 H 2.186861 2.768239 2.481029 3.061992 3.608192 13 C 3.208306 2.935220 4.157700 3.608201 2.626422 14 H 3.078588 3.637536 4.016096 2.955742 3.507497 15 H 4.098847 3.704836 5.108915 4.322047 3.040087 16 H 3.326386 2.754975 4.125349 3.981711 2.636039 6 7 8 9 10 6 H 0.000000 7 H 2.425988 0.000000 8 H 3.041127 1.818175 0.000000 9 C 3.078533 4.098835 3.326355 0.000000 10 C 3.637481 3.704826 2.754972 1.502617 0.000000 11 H 4.016062 5.108904 4.125306 1.083522 2.151348 12 H 2.955648 4.322040 3.981693 1.083233 2.144559 13 C 3.507417 3.040047 2.636034 2.474372 1.317902 14 H 4.516224 4.322582 2.998869 2.207533 1.075833 15 H 4.322541 3.245926 2.821358 3.461422 2.097293 16 H 2.998817 2.821331 3.042899 2.722582 2.091853 11 12 13 14 15 11 H 0.000000 12 H 1.755470 0.000000 13 C 3.342729 2.700891 0.000000 14 H 2.438022 3.045791 2.075453 0.000000 15 H 4.240302 3.765324 1.074601 2.425974 0.000000 16 H 3.717644 2.557103 1.070469 3.041100 1.818135 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): 4.5838853 3.7459000 2.3583000 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 229.9141326327 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) = -231.671719239 A.U. after 10 cycles Convg = 0.8814D-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 Calling FoFJK, ICntrl= 2147 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 0.002707957 0.001493379 -0.000047959 2 6 -0.002708390 -0.000583602 0.000258122 3 1 0.000115384 0.000037171 -0.000204869 4 1 0.000196676 0.000243216 -0.000118932 5 6 -0.017522737 -0.000461308 -0.002084343 6 1 -0.000474783 -0.000368946 -0.000152173 7 1 -0.002540936 -0.000678277 -0.000631856 8 1 -0.001013158 0.000326968 -0.000194881 9 6 -0.002704683 0.001493498 0.000041955 10 6 0.002706628 -0.000581263 -0.000255050 11 1 -0.000117242 0.000038504 0.000206008 12 1 -0.000194328 0.000243696 0.000124641 13 6 0.017543919 -0.000482339 0.002051345 14 1 0.000471270 -0.000367973 0.000152169 15 1 0.002539954 -0.000680091 0.000631954 16 1 0.000994467 0.000327369 0.000223869 ------------------------------------------------------------------- Cartesian Forces: Max 0.017543919 RMS 0.003754078 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 = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 3.76933 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760480 -1.221148 -0.220911 2 6 0 -1.422325 0.028904 0.289641 3 1 0 -1.238668 -2.110170 0.173138 4 1 0 -0.802669 -1.266328 -1.302458 5 6 0 -1.304262 1.194532 -0.312847 6 1 0 -1.881720 -0.028668 1.260769 7 1 0 -1.667387 2.104668 0.128115 8 1 0 -0.847348 1.290536 -1.276362 9 6 0 0.759582 -1.221700 0.220944 10 6 0 1.422363 0.027857 -0.289620 11 1 0 1.237103 -2.111078 -0.173092 12 1 0 0.801765 -1.266894 1.302505 13 6 0 1.305132 1.193600 0.312790 14 1 0 1.881762 -0.030083 -1.260720 15 1 0 1.668967 2.103451 -0.128170 16 1 0 0.848073 1.289987 1.276297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503773 0.000000 3 H 1.083651 2.150103 0.000000 4 H 1.083312 2.143917 1.754864 0.000000 5 C 2.477835 1.317430 3.340890 2.699400 0.000000 6 H 2.207841 1.075847 2.434976 3.044057 2.075077 7 H 3.464874 2.096412 4.236825 3.762697 1.074548 8 H 2.725818 2.091574 3.717390 2.557387 1.070676 9 C 1.582980 2.515839 2.187389 2.182516 3.222199 10 C 2.515857 2.903066 3.444763 2.766138 2.965831 11 H 2.187373 3.444736 2.499864 2.479867 4.171946 12 H 2.182543 2.766145 2.479910 3.059418 3.619852 13 C 3.222204 2.965818 4.171968 3.619820 2.683349 14 H 3.079169 3.650218 4.014947 2.955708 3.542442 15 H 4.118710 3.746251 5.128327 4.340892 3.114535 16 H 3.336896 2.778224 4.139146 3.988693 2.677133 6 7 8 9 10 6 H 0.000000 7 H 2.424864 0.000000 8 H 3.040930 1.818744 0.000000 9 C 3.079129 4.118679 3.336986 0.000000 10 C 3.650187 3.746225 2.778417 1.503777 0.000000 11 H 4.014904 5.128285 4.139217 1.083644 2.150103 12 H 2.955679 4.340891 3.988806 1.083325 2.143918 13 C 3.542405 3.114486 2.677306 2.477848 1.317420 14 H 4.530089 4.368350 3.031884 2.207842 1.075844 15 H 4.368348 3.346183 2.882883 3.464894 2.096418 16 H 3.031644 2.882632 3.064395 2.725834 2.091621 11 12 13 14 15 11 H 0.000000 12 H 1.754865 0.000000 13 C 3.340899 2.699434 0.000000 14 H 2.434966 3.044046 2.075051 0.000000 15 H 4.236836 3.762724 1.074547 2.424855 0.000000 16 H 3.717435 2.557435 1.070766 3.040979 1.818823 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): 4.5940192 3.6785589 2.3348404 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 229.3928142874 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) = -231.674228273 A.U. after 10 cycles Convg = 0.8159D-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 Calling FoFJK, ICntrl= 2147 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 0.001809144 0.001587162 -0.000338363 2 6 -0.003085431 -0.000596853 0.000044176 3 1 0.000059589 0.000016611 -0.000230664 4 1 0.000149007 0.000242653 -0.000156689 5 6 -0.015464578 -0.000529836 -0.001476736 6 1 -0.000424024 -0.000328080 -0.000112668 7 1 -0.002164043 -0.000656332 -0.000505343 8 1 -0.000979965 0.000273022 -0.000253058 9 6 -0.001808652 0.001591584 0.000350798 10 6 0.003084703 -0.000608620 -0.000055311 11 1 -0.000055678 0.000014309 0.000229100 12 1 -0.000151912 0.000242453 0.000147354 13 6 0.015420699 -0.000527444 0.001544454 14 1 0.000428541 -0.000331238 0.000111704 15 1 0.002163096 -0.000658296 0.000505724 16 1 0.001019504 0.000268904 0.000195522 ------------------------------------------------------------------- Cartesian Forces: Max 0.015464578 RMS 0.003315341 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 4.08354 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757552 -1.218325 -0.222080 2 6 0 -1.428442 0.027709 0.289754 3 1 0 -1.236807 -2.109139 0.167333 4 1 0 -0.799004 -1.259835 -1.304009 5 6 0 -1.332590 1.193153 -0.316052 6 1 0 -1.891680 -0.036479 1.258671 7 1 0 -1.716713 2.096441 0.120857 8 1 0 -0.869734 1.296193 -1.276250 9 6 0 0.756660 -1.218871 0.222114 10 6 0 1.428467 0.026654 -0.289753 11 1 0 1.235299 -2.110044 -0.167266 12 1 0 0.798020 -1.260392 1.304025 13 6 0 1.333432 1.192207 0.316024 14 1 0 1.891732 -0.037942 -1.258637 15 1 0 1.718218 2.095167 -0.120978 16 1 0 0.870974 1.295651 1.276157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504880 0.000000 3 H 1.083917 2.148913 0.000000 4 H 1.083519 2.143371 1.754376 0.000000 5 C 2.480872 1.316984 3.338857 2.697763 0.000000 6 H 2.208082 1.075877 2.432241 3.042675 2.074687 7 H 3.467746 2.095538 4.233128 3.759923 1.074415 8 H 2.728857 2.091309 3.716848 2.557157 1.070903 9 C 1.578020 2.516585 2.183915 2.179638 3.236116 10 C 2.516591 2.915091 3.445899 2.765031 2.997474 11 H 2.183947 3.445920 2.494647 2.480611 4.186562 12 H 2.179580 2.764974 2.480515 3.058157 3.630982 13 C 3.236114 2.997448 4.186540 3.631019 2.739926 14 H 3.080010 3.664065 4.013851 2.955527 3.577753 15 H 4.137498 3.787420 5.146988 4.357983 3.187337 16 H 3.349162 2.804992 4.155096 3.997073 2.720538 6 7 8 9 10 6 H 0.000000 7 H 2.423754 0.000000 8 H 3.040758 1.819251 0.000000 9 C 3.079968 4.137525 3.349000 0.000000 10 C 3.664011 3.787450 2.804752 1.504880 0.000000 11 H 4.013847 5.147029 4.154932 1.083929 2.148905 12 H 2.955420 4.357992 3.996917 1.083497 2.143380 13 C 3.577653 3.187337 2.720311 2.480883 1.317008 14 H 4.544342 4.413555 3.066908 2.208077 1.075883 15 H 4.413470 3.443434 2.944573 3.467730 2.095516 16 H 3.067105 2.944844 3.089473 2.728899 2.091226 11 12 13 14 15 11 H 0.000000 12 H 1.754371 0.000000 13 C 3.338871 2.697787 0.000000 14 H 2.432200 3.042667 2.074734 0.000000 15 H 4.233102 3.759944 1.074415 2.423743 0.000000 16 H 3.716848 2.557236 1.070712 3.040657 1.819075 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): 4.6062156 3.6095813 2.3107011 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 228.8517824004 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) = -231.676441171 A.U. after 10 cycles Convg = 0.7589D-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 Calling FoFJK, ICntrl= 2147 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 0.001068965 0.001602633 -0.000611754 2 6 -0.003166539 -0.000772062 -0.000041590 3 1 0.000108842 0.000063044 -0.000264479 4 1 0.000185230 0.000244323 -0.000090824 5 6 -0.013571960 -0.000479365 -0.001090821 6 1 -0.000370112 -0.000292549 -0.000081330 7 1 -0.001860507 -0.000574885 -0.000376682 8 1 -0.000931593 0.000215493 -0.000267619 9 6 -0.001062245 0.001596652 0.000592671 10 6 0.003162921 -0.000754705 0.000061736 11 1 -0.000116122 0.000067575 0.000267817 12 1 -0.000179365 0.000245481 0.000106780 13 6 0.013663129 -0.000523810 0.000949867 14 1 0.000358831 -0.000285960 0.000082340 15 1 0.001861295 -0.000573490 0.000375138 16 1 0.000849229 0.000221625 0.000388751 ------------------------------------------------------------------- Cartesian Forces: Max 0.013663129 RMS 0.002934690 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 4.39780 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755671 -1.215008 -0.223856 2 6 0 -1.435395 0.026169 0.289721 3 1 0 -1.234197 -2.108219 0.160631 4 1 0 -0.794345 -1.252521 -1.305861 5 6 0 -1.360756 1.191668 -0.318895 6 1 0 -1.901436 -0.044644 1.256864 7 1 0 -1.764909 2.087798 0.114532 8 1 0 -0.893877 1.301536 -1.276637 9 6 0 0.754781 -1.215560 0.223894 10 6 0 1.435441 0.025115 -0.289679 11 1 0 1.232582 -2.109126 -0.160604 12 1 0 0.793531 -1.253086 1.305935 13 6 0 1.361653 1.190680 0.318802 14 1 0 1.901443 -0.046017 -1.256804 15 1 0 1.766552 2.086536 -0.114508 16 1 0 0.894014 1.300916 1.276604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505426 0.000000 3 H 1.083810 2.147733 0.000000 4 H 1.083346 2.142867 1.753936 0.000000 5 C 2.483395 1.316955 3.336946 2.696105 0.000000 6 H 2.207955 1.075906 2.430077 3.041740 2.074564 7 H 3.470100 2.095133 4.229697 3.757291 1.074359 8 H 2.731381 2.091239 3.715909 2.556162 1.071129 9 C 1.575419 2.518551 2.181027 2.177454 3.250364 10 C 2.518573 2.928721 3.446862 2.763499 3.029920 11 H 2.180962 3.446792 2.487608 2.480689 4.200678 12 H 2.177553 2.763566 2.480858 3.056605 3.641133 13 C 3.250365 3.029919 4.200736 3.641028 2.796099 14 H 3.081197 3.678511 4.011738 2.953867 3.612961 15 H 4.156171 3.828966 5.164897 4.373421 3.259236 16 H 3.361950 2.832854 4.170956 4.004961 2.764333 6 7 8 9 10 6 H 0.000000 7 H 2.422988 0.000000 8 H 3.040724 1.819961 0.000000 9 C 3.081163 4.156077 3.362356 0.000000 10 C 3.678507 3.828876 2.833559 1.505433 0.000000 11 H 4.011655 5.164767 4.171327 1.083785 2.147742 12 H 2.953911 4.373393 4.005386 1.083385 2.142856 13 C 3.612995 3.259131 2.764983 2.483403 1.316903 14 H 4.558555 4.458236 3.103242 2.207970 1.075895 15 H 4.458332 3.538882 3.007433 3.470163 2.095179 16 H 3.102492 3.006570 3.116984 2.731343 2.091423 11 12 13 14 15 11 H 0.000000 12 H 1.753940 0.000000 13 C 3.336946 2.696143 0.000000 14 H 2.430113 3.041730 2.074446 0.000000 15 H 4.229754 3.757327 1.074364 2.422977 0.000000 16 H 3.715989 2.556146 1.071552 3.040937 1.820361 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): 4.6201516 3.5398233 2.2861409 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 228.2950162427 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) = -231.678391198 A.U. after 10 cycles Convg = 0.6935D-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 Calling FoFJK, ICntrl= 2147 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 0.001289108 0.001681594 -0.000570432 2 6 -0.003183924 -0.000513346 -0.000279271 3 1 -0.000042639 -0.000047022 -0.000259074 4 1 0.000097295 0.000238415 -0.000252927 5 6 -0.011973403 -0.000744018 -0.000611620 6 1 -0.000313330 -0.000262994 -0.000051612 7 1 -0.001527481 -0.000533469 -0.000277735 8 1 -0.000871474 0.000188343 -0.000275920 9 6 -0.001298834 0.001697608 0.000605881 10 6 0.003190218 -0.000561220 0.000228634 11 1 0.000057833 -0.000056141 0.000253029 12 1 -0.000107078 0.000236695 0.000224186 13 6 0.011771735 -0.000672839 0.000925417 14 1 0.000335320 -0.000279867 0.000049284 15 1 0.001521512 -0.000543172 0.000283362 16 1 0.001055142 0.000171432 0.000008798 ------------------------------------------------------------------- Cartesian Forces: Max 0.011973403 RMS 0.002594463 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 4.71206 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.752460 -1.211444 -0.225977 2 6 0 -1.443123 0.024760 0.289359 3 1 0 -1.233399 -2.107249 0.151855 4 1 0 -0.790248 -1.244097 -1.308820 5 6 0 -1.388855 1.189733 -0.320921 6 1 0 -1.910842 -0.053226 1.255222 7 1 0 -1.810087 2.078617 0.110417 8 1 0 -0.919551 1.307160 -1.276791 9 6 0 0.751574 -1.211970 0.226011 10 6 0 1.443110 0.023687 -0.289430 11 1 0 1.232005 -2.108150 -0.151727 12 1 0 0.789136 -1.244603 1.308791 13 6 0 1.389634 1.188768 0.320989 14 1 0 1.910840 -0.054833 -1.255271 15 1 0 1.811346 2.077224 -0.110703 16 1 0 0.922232 1.306622 1.276665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506913 0.000000 3 H 1.084678 2.146707 0.000000 4 H 1.083994 2.142526 1.753564 0.000000 5 C 2.485893 1.316264 3.334333 2.694031 0.000000 6 H 2.208454 1.075981 2.428036 3.041088 2.074041 7 H 3.472209 2.094042 4.225607 3.754295 1.074059 8 H 2.734135 2.090814 3.714528 2.554732 1.071318 9 C 1.570481 2.519962 2.178794 2.175764 3.263242 10 C 2.519941 2.943695 3.449540 2.763027 3.062790 11 H 2.178921 3.449663 2.484025 2.484946 4.215871 12 H 2.175576 2.762880 2.484614 3.057178 3.650425 13 C 3.263243 3.062749 4.215761 3.650616 2.851675 14 H 3.080643 3.693411 4.009820 2.951795 3.648279 15 H 4.171538 3.868363 5.181624 4.385767 3.327630 16 H 3.376860 2.865808 4.191237 4.015407 2.811952 6 7 8 9 10 6 H 0.000000 7 H 2.421876 0.000000 8 H 3.040460 1.820040 0.000000 9 C 3.080653 4.171742 3.375958 0.000000 10 C 3.693354 3.868579 2.864325 1.506901 0.000000 11 H 4.009951 5.181897 4.190383 1.084729 2.146685 12 H 2.951632 4.385869 4.014516 1.083923 2.142558 13 C 3.648079 3.327820 2.810561 2.485898 1.316391 14 H 4.572508 4.501334 3.141115 2.208407 1.076004 15 H 4.501028 3.628178 3.067664 3.472074 2.093933 16 H 3.142604 3.069475 3.148382 2.734284 2.090429 11 12 13 14 15 11 H 0.000000 12 H 1.753556 0.000000 13 C 3.334363 2.694002 0.000000 14 H 2.427908 3.041083 2.074318 0.000000 15 H 4.225480 3.754253 1.074036 2.421900 0.000000 16 H 3.714422 2.554897 1.070360 3.040001 1.819105 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): 4.6363926 3.4718232 2.2621361 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 227.7673528546 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) = -231.680106166 A.U. after 10 cycles Convg = 0.6713D-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 Calling FoFJK, ICntrl= 2147 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 -0.000319159 0.001461055 -0.001101035 2 6 -0.002729030 -0.001257345 -0.000035951 3 1 0.000350393 0.000276351 -0.000351726 4 1 0.000329036 0.000250788 0.000099234 5 6 -0.010406662 -0.000266453 -0.000623925 6 1 -0.000239877 -0.000230567 -0.000045661 7 1 -0.001434809 -0.000349846 -0.000153388 8 1 -0.000760193 0.000120258 -0.000310155 9 6 0.000348855 0.001424517 0.001039804 10 6 0.002706384 -0.001147567 0.000156138 11 1 -0.000381226 0.000295469 0.000364180 12 1 -0.000310595 0.000255164 -0.000047431 13 6 0.010858446 -0.000476190 -0.000091175 14 1 0.000190958 -0.000189216 0.000048949 15 1 0.001452091 -0.000324852 0.000135976 16 1 0.000345388 0.000158435 0.000916166 ------------------------------------------------------------------- Cartesian Forces: Max 0.010858446 RMS 0.002321127 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753514 -1.211224 -0.226077 2 6 0 -1.443033 0.024457 0.289392 3 1 0 -1.231840 -2.107109 0.152368 4 1 0 -0.789214 -1.244264 -1.308383 5 6 0 -1.388790 1.189864 -0.321127 6 1 0 -1.910318 -0.053021 1.255415 7 1 0 -1.810720 2.078517 0.109952 8 1 0 -0.919804 1.306668 -1.277564 9 6 0 0.752632 -1.211771 0.226110 10 6 0 1.443051 0.023408 -0.289362 11 1 0 1.230257 -2.108013 -0.152302 12 1 0 0.788341 -1.244791 1.308449 13 6 0 1.389716 1.188844 0.321043 14 1 0 1.910213 -0.054367 -1.255400 15 1 0 1.812277 2.077210 -0.110037 16 1 0 0.920043 1.306096 1.277759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506005 0.000000 3 H 1.083802 2.146381 0.000000 4 H 1.083399 2.142432 1.753343 0.000000 5 C 2.485525 1.316757 3.334496 2.694280 0.000000 6 H 2.207815 1.075899 2.428235 3.041216 2.074184 7 H 3.471742 2.094410 4.225679 3.754467 1.074038 8 H 2.733690 2.091216 3.714290 2.554459 1.071616 9 C 1.572561 2.520557 2.178348 2.175549 3.263894 10 C 2.520559 2.943541 3.448083 2.761956 3.062834 11 H 2.178306 3.448043 2.480876 2.482105 4.214724 12 H 2.175594 2.761973 2.482186 3.055566 3.650063 13 C 3.263909 3.062885 4.214774 3.650038 2.851750 14 H 3.081114 3.692810 4.008498 2.950520 3.647519 15 H 4.172594 3.869157 5.181122 4.385883 3.328478 16 H 3.376273 2.864192 4.188924 4.014228 2.810811 6 7 8 9 10 6 H 0.000000 7 H 2.421871 0.000000 8 H 3.040700 1.820627 0.000000 9 C 3.081148 4.172560 3.376479 0.000000 10 C 3.692866 3.869102 2.864679 1.506007 0.000000 11 H 4.008475 5.181057 4.189156 1.083776 2.146398 12 H 2.950574 4.385873 4.014370 1.083431 2.142422 13 C 3.647672 3.328493 2.811283 2.485526 1.316693 14 H 4.571723 4.500969 3.140367 2.207815 1.075880 15 H 4.501117 3.629669 3.069384 3.471777 2.094418 16 H 3.139848 3.068790 3.148764 2.733797 2.091577 11 12 13 14 15 11 H 0.000000 12 H 1.753350 0.000000 13 C 3.334479 2.694291 0.000000 14 H 2.428297 3.041221 2.074045 0.000000 15 H 4.225710 3.754495 1.074048 2.421790 0.000000 16 H 3.714492 2.554469 1.072216 3.041084 1.821174 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): 4.6365773 3.4711895 2.2620283 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 227.7600636891 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) = -231.680109154 A.U. after 9 cycles Convg = 0.4489D-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 Calling FoFJK, ICntrl= 2147 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 0.001086953 0.001662082 -0.000787412 2 6 -0.002926965 -0.000477415 -0.000321503 3 1 -0.000090981 -0.000137129 -0.000234324 4 1 0.000083279 0.000254534 -0.000278791 5 6 -0.010397689 -0.000867984 -0.000594179 6 1 -0.000280021 -0.000258826 0.000002528 7 1 -0.001344704 -0.000322845 -0.000143214 8 1 -0.000869642 0.000152628 -0.000102061 9 6 -0.001101324 0.001681707 0.000819707 10 6 0.002930420 -0.000542535 0.000279713 11 1 0.000104484 -0.000146862 0.000227063 12 1 -0.000086743 0.000252903 0.000255314 13 6 0.010143339 -0.000755989 0.001014831 14 1 0.000301544 -0.000275008 -0.000011528 15 1 0.001340480 -0.000332261 0.000158214 16 1 0.001107570 0.000113001 -0.000284360 ------------------------------------------------------------------- Cartesian Forces: Max 0.010397689 RMS 0.002271115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000048360 Magnitude of corrector gradient = 0.0157933265 Magnitude of analytic gradient = 0.0157347482 Magnitude of difference = 0.0018649272 Angle between gradients (degrees)= 6.7789 Pt 16 Step number 2 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 = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 5.02606 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749926 -1.207489 -0.228560 2 6 0 -1.450886 0.022958 0.288905 3 1 0 -1.231690 -2.106103 0.142296 4 1 0 -0.784924 -1.235124 -1.311851 5 6 0 -1.416727 1.187804 -0.322881 6 1 0 -1.919199 -0.061825 1.254028 7 1 0 -1.854650 2.069349 0.106783 8 1 0 -0.947037 1.312074 -1.278002 9 6 0 0.749060 -1.207988 0.228605 10 6 0 1.450788 0.021899 -0.289060 11 1 0 1.230339 -2.106996 -0.142047 12 1 0 0.783793 -1.235501 1.311878 13 6 0 1.417527 1.186813 0.322999 14 1 0 1.918762 -0.063449 -1.254315 15 1 0 1.855574 2.067946 -0.107287 16 1 0 0.950962 1.311424 1.278430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507685 0.000000 3 H 1.084960 2.145331 0.000000 4 H 1.084209 2.142124 1.752926 0.000000 5 C 2.488162 1.316174 3.331734 2.692177 0.000000 6 H 2.208577 1.076089 2.426456 3.040879 2.073812 7 H 3.474267 2.093778 4.221817 3.751849 1.074015 8 H 2.736491 2.090665 3.712440 2.552576 1.071591 9 C 1.567150 2.521632 2.176564 2.174131 3.276369 10 C 2.521547 2.958675 3.451108 2.761270 3.095662 11 H 2.176705 3.451288 2.478394 2.487948 4.230291 12 H 2.173942 2.761156 2.487577 3.056930 3.658843 13 C 3.276393 3.095725 4.230165 3.659139 2.906916 14 H 3.079431 3.707225 4.006034 2.947210 3.682212 15 H 4.187101 3.907892 5.197709 4.396984 3.395451 16 H 3.392486 2.899686 4.211207 4.025886 2.861019 6 7 8 9 10 6 H 0.000000 7 H 2.421206 0.000000 8 H 3.040374 1.820674 0.000000 9 C 3.079739 4.187491 3.390771 0.000000 10 C 3.707418 3.908281 2.896917 1.507654 0.000000 11 H 4.006412 5.198165 4.209680 1.085001 2.145321 12 H 2.947376 4.397234 4.024101 1.084179 2.142181 13 C 3.682343 3.395992 2.858332 2.488138 1.316338 14 H 4.584946 4.543131 3.178904 2.208443 1.076104 15 H 4.542908 3.716395 3.129944 3.474038 2.093610 16 H 3.181860 3.133475 3.183983 2.736848 2.090390 11 12 13 14 15 11 H 0.000000 12 H 1.752942 0.000000 13 C 3.331738 2.692045 0.000000 14 H 2.426345 3.040922 2.074200 0.000000 15 H 4.221642 3.751734 1.073977 2.421261 0.000000 16 H 3.712331 2.552625 1.070542 3.040018 1.819577 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): 4.6536308 3.4049457 2.2384216 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 227.2405122339 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) = -231.681612760 A.U. after 10 cycles Convg = 0.6562D-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 Calling FoFJK, ICntrl= 2147 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 -0.001075440 0.001365600 -0.001412651 2 6 -0.002430593 -0.001175355 -0.000024213 3 1 0.000474853 0.000313977 -0.000341626 4 1 0.000416969 0.000274156 0.000174733 5 6 -0.009152358 -0.000342835 -0.000448100 6 1 -0.000141986 -0.000223146 -0.000055899 7 1 -0.001218136 -0.000326155 -0.000098132 8 1 -0.000665929 0.000118162 -0.000266431 9 6 0.001113237 0.001322721 0.001396774 10 6 0.002378388 -0.001039486 0.000196408 11 1 -0.000504089 0.000326634 0.000348944 12 1 -0.000397374 0.000279273 -0.000149154 13 6 0.009715031 -0.000603172 -0.000349760 14 1 0.000077419 -0.000155000 0.000044463 15 1 0.001247691 -0.000286777 0.000076974 16 1 0.000162317 0.000151402 0.000907669 ------------------------------------------------------------------- Cartesian Forces: Max 0.009715031 RMS 0.002087597 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= -0.0001602607 Current lowest Hessian eigenvalue = 0.0014156948 Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751958 -1.207115 -0.229065 2 6 0 -1.450875 0.022563 0.288975 3 1 0 -1.229211 -2.106187 0.142710 4 1 0 -0.783231 -1.234819 -1.311505 5 6 0 -1.416621 1.187897 -0.322986 6 1 0 -1.918436 -0.061856 1.254341 7 1 0 -1.855272 2.069167 0.106523 8 1 0 -0.947192 1.311654 -1.278674 9 6 0 0.751096 -1.207663 0.229108 10 6 0 1.450837 0.021526 -0.288956 11 1 0 1.227649 -2.107088 -0.142610 12 1 0 0.782349 -1.235311 1.311583 13 6 0 1.417603 1.186830 0.322885 14 1 0 1.917973 -0.063062 -1.254486 15 1 0 1.856727 2.067879 -0.106677 16 1 0 0.947687 1.310896 1.279253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506306 0.000000 3 H 1.083660 2.145252 0.000000 4 H 1.083246 2.142031 1.752975 0.000000 5 C 2.487304 1.316690 3.332114 2.692194 0.000000 6 H 2.207438 1.075951 2.426941 3.041069 2.074045 7 H 3.473319 2.094138 4.222185 3.751853 1.074025 8 H 2.735688 2.091166 3.712345 2.551957 1.071923 9 C 1.571335 2.523037 2.176333 2.174485 3.277578 10 C 2.522985 2.958706 3.449081 2.759541 3.095787 11 H 2.176297 3.449082 2.473371 2.484110 4.228667 12 H 2.174509 2.759577 2.484162 3.054772 3.657762 13 C 3.277593 3.095938 4.228717 3.657770 2.906884 14 H 3.080402 3.706580 4.003908 2.944956 3.681319 15 H 4.188771 3.908975 5.196925 4.396453 3.396463 16 H 3.391783 2.897163 4.207977 4.023527 2.858715 6 7 8 9 10 6 H 0.000000 7 H 2.421309 0.000000 8 H 3.040725 1.821320 0.000000 9 C 3.080646 4.188771 3.391836 0.000000 10 C 3.706848 3.908912 2.897329 1.506299 0.000000 11 H 4.004035 5.196881 4.208131 1.083624 2.145280 12 H 2.945253 4.396452 4.023403 1.083279 2.142018 13 C 3.681845 3.396621 2.858816 2.487293 1.316582 14 H 4.583912 4.542700 3.177987 2.207434 1.075927 15 H 4.543127 3.718116 3.131679 3.473377 2.094166 16 H 3.178008 3.131589 3.183325 2.735799 2.091630 11 12 13 14 15 11 H 0.000000 12 H 1.752987 0.000000 13 C 3.332066 2.692181 0.000000 14 H 2.427109 3.041138 2.073813 0.000000 15 H 4.222248 3.751908 1.074058 2.421183 0.000000 16 H 3.712504 2.551775 1.072778 3.041225 1.822136 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): 4.6542244 3.4035894 2.2381259 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 227.2260620673 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) = -231.681617878 A.U. after 9 cycles Convg = 0.6652D-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 Calling FoFJK, ICntrl= 2147 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 0.001511942 0.001686432 -0.000703976 2 6 -0.002745723 -0.000368914 -0.000385056 3 1 -0.000236794 -0.000261332 -0.000214767 4 1 0.000030138 0.000242869 -0.000416294 5 6 -0.009140178 -0.000894834 -0.000387480 6 1 -0.000217422 -0.000228704 0.000020231 7 1 -0.001086676 -0.000303809 -0.000088710 8 1 -0.000814762 0.000130104 -0.000045410 9 6 -0.001532125 0.001718963 0.000742546 10 6 0.002747818 -0.000468695 0.000300817 11 1 0.000253401 -0.000275197 0.000204219 12 1 -0.000029665 0.000240871 0.000392765 13 6 0.008814491 -0.000714860 0.001011825 14 1 0.000243178 -0.000256108 -0.000035157 15 1 0.001071847 -0.000328333 0.000115369 16 1 0.001130530 0.000081545 -0.000510923 ------------------------------------------------------------------- Cartesian Forces: Max 0.009140178 RMS 0.002024285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000132445 Magnitude of corrector gradient = 0.0140858784 Magnitude of analytic gradient = 0.0140246606 Magnitude of difference = 0.0032012125 Angle between gradients (degrees)= 13.0756 Pt 17 Step number 2 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 = 0.31355 NET REACTION COORDINATE UP TO THIS POINT = 5.33960 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746303 -1.203247 -0.231865 2 6 0 -1.458897 0.021084 0.288306 3 1 0 -1.230617 -2.105216 0.130009 4 1 0 -0.778416 -1.224217 -1.315916 5 6 0 -1.444187 1.185575 -0.324041 6 1 0 -1.926517 -0.071199 1.253177 7 1 0 -1.896677 2.059558 0.105473 8 1 0 -0.976157 1.317518 -1.278873 9 6 0 0.745461 -1.203715 0.231940 10 6 0 1.458679 0.020033 -0.288587 11 1 0 1.229292 -2.106111 -0.129666 12 1 0 0.777333 -1.224462 1.315981 13 6 0 1.445040 1.184560 0.324254 14 1 0 1.925418 -0.072761 -1.253866 15 1 0 1.897176 2.058183 -0.106163 16 1 0 0.981552 1.316632 1.279798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509091 0.000000 3 H 1.085846 2.144369 0.000000 4 H 1.084729 2.141811 1.752525 0.000000 5 C 2.490384 1.315761 3.328826 2.689640 0.000000 6 H 2.209024 1.076178 2.425492 3.041023 2.073581 7 H 3.476069 2.092954 4.217769 3.748870 1.073813 8 H 2.739218 2.090414 3.710095 2.549684 1.071524 9 C 1.562202 2.522400 2.174392 2.172206 3.288219 10 C 2.522217 2.974064 3.453147 2.758289 3.128319 11 H 2.174531 3.453407 2.473577 2.493154 4.245053 12 H 2.172037 2.758301 2.492814 3.057326 3.665120 13 C 3.288293 3.128548 4.244938 3.665531 2.961067 14 H 3.075805 3.720308 4.000818 2.939459 3.715135 15 H 4.200085 3.945707 5.212750 4.404139 3.460293 16 H 3.408872 2.935523 4.233764 4.036228 2.910961 6 7 8 9 10 6 H 0.000000 7 H 2.420380 0.000000 8 H 3.040229 1.820547 0.000000 9 C 3.076521 4.200694 3.406338 0.000000 10 C 3.720875 3.946309 2.931307 1.509035 0.000000 11 H 4.001531 5.213422 4.231538 1.085896 2.144379 12 H 2.940198 4.404594 4.033567 1.084709 2.141878 13 C 3.715806 3.461294 2.906869 2.490338 1.316010 14 H 4.595940 4.582903 3.217552 2.208839 1.076206 15 H 4.582870 3.799752 3.190592 3.475735 2.092752 16 H 3.222367 3.196120 3.221712 2.739689 2.090132 11 12 13 14 15 11 H 0.000000 12 H 1.752561 0.000000 13 C 3.328829 2.689376 0.000000 14 H 2.425475 3.041156 2.074146 0.000000 15 H 4.217578 3.748640 1.073734 2.420525 0.000000 16 H 3.709871 2.549544 1.070200 3.039860 1.819108 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): 4.6727240 3.3410398 2.2157907 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 226.7525906606 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) = -231.682913652 A.U. after 10 cycles Convg = 0.6557D-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 Calling FoFJK, ICntrl= 2147 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 -0.003040787 0.001153688 -0.001944859 2 6 -0.001787864 -0.001701127 0.000100494 3 1 0.000877668 0.000641880 -0.000411970 4 1 0.000625734 0.000265977 0.000438256 5 6 -0.008187619 -0.000056836 -0.000286983 6 1 -0.000053512 -0.000180063 -0.000059269 7 1 -0.001148804 -0.000195187 -0.000024121 8 1 -0.000415622 0.000076557 -0.000426863 9 6 0.003093525 0.001088082 0.001943382 10 6 0.001707514 -0.001475504 0.000139389 11 1 -0.000909043 0.000658537 0.000420732 12 1 -0.000607092 0.000271852 -0.000418535 13 6 0.008907892 -0.000456658 -0.000739810 14 1 -0.000030361 -0.000085447 0.000050722 15 1 0.001202601 -0.000128906 -0.000013004 16 1 -0.000234230 0.000123155 0.001232440 ------------------------------------------------------------------- Cartesian Forces: Max 0.008907892 RMS 0.002021828 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750540 -1.202703 -0.232782 2 6 0 -1.458647 0.020350 0.288447 3 1 0 -1.226183 -2.105326 0.131145 4 1 0 -0.775725 -1.224038 -1.315223 5 6 0 -1.444003 1.185880 -0.324319 6 1 0 -1.925574 -0.071143 1.253524 7 1 0 -1.898890 2.059473 0.104489 8 1 0 -0.975365 1.316734 -1.280002 9 6 0 0.749710 -1.203244 0.232851 10 6 0 1.458507 0.019343 -0.288477 11 1 0 1.224673 -2.106219 -0.130988 12 1 0 0.774860 -1.224456 1.315318 13 6 0 1.445075 1.184753 0.324236 14 1 0 1.924488 -0.072159 -1.253982 15 1 0 1.900110 2.058212 -0.104810 16 1 0 0.976553 1.315776 1.281066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506305 0.000000 3 H 1.083239 2.144128 0.000000 4 H 1.082944 2.141645 1.752587 0.000000 5 C 2.488895 1.316874 3.329705 2.690017 0.000000 6 H 2.206861 1.075995 2.426269 3.041345 2.074032 7 H 3.474803 2.094201 4.218863 3.749471 1.074227 8 H 2.737659 2.091460 3.710086 2.548846 1.072415 9 C 1.570848 2.525295 2.174454 2.173457 3.291007 10 C 2.525151 2.973656 3.449328 2.755358 3.128363 11 H 2.174436 3.449410 2.464834 2.486413 4.242302 12 H 2.173461 2.755460 2.486438 3.053533 3.663534 13 C 3.291040 3.128693 4.242349 3.663612 2.960979 14 H 3.078434 3.719307 3.997383 2.936277 3.713982 15 H 4.204271 3.948263 5.211951 4.404356 3.462981 16 H 3.408420 2.931488 4.228275 4.032598 2.907443 6 7 8 9 10 6 H 0.000000 7 H 2.420852 0.000000 8 H 3.041029 1.822464 0.000000 9 C 3.079053 4.204388 3.408063 0.000000 10 C 3.719941 3.948249 2.930883 1.506285 0.000000 11 H 3.997807 5.212014 4.228121 1.083205 2.144177 12 H 2.937055 4.404457 4.031950 1.082967 2.141627 13 C 3.715121 3.463456 2.906808 2.488858 1.316730 14 H 4.594623 4.583395 3.215407 2.206837 1.075970 15 H 4.584221 3.804761 3.193622 3.474843 2.094214 16 H 3.216620 3.194619 3.220102 2.737823 2.092005 11 12 13 14 15 11 H 0.000000 12 H 1.752609 0.000000 13 C 3.329610 2.689929 0.000000 14 H 2.426573 3.041502 2.073749 0.000000 15 H 4.218932 3.749515 1.074276 2.420676 0.000000 16 H 3.710190 2.548457 1.073408 3.041613 1.823410 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): 4.6729890 3.3384073 2.2149621 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 226.7103482614 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) = -231.682932487 A.U. after 10 cycles Convg = 0.1924D-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 Calling FoFJK, ICntrl= 2147 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 0.002316826 0.001803901 -0.000550012 2 6 -0.002634390 0.000033731 -0.000579737 3 1 -0.000510645 -0.000514092 -0.000145837 4 1 -0.000095740 0.000220854 -0.000645953 5 6 -0.008101915 -0.001055877 -0.000181260 6 1 -0.000162604 -0.000208571 0.000039869 7 1 -0.000734194 -0.000393843 -0.000107518 8 1 -0.000839884 0.000111362 0.000150185 9 6 -0.002334865 0.001844141 0.000586559 10 6 0.002624234 -0.000097744 0.000466301 11 1 0.000525672 -0.000527236 0.000134513 12 1 0.000099848 0.000218340 0.000629636 13 6 0.007761460 -0.000818705 0.000919571 14 1 0.000189241 -0.000240280 -0.000058034 15 1 0.000716072 -0.000426971 0.000143566 16 1 0.001180884 0.000050991 -0.000801849 ------------------------------------------------------------------- Cartesian Forces: Max 0.008101915 RMS 0.001867902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000488711 Magnitude of corrector gradient = 0.0130566523 Magnitude of analytic gradient = 0.0129412037 Magnitude of difference = 0.0059835855 Angle between gradients (degrees)= 26.6078 Pt 18 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749293 -1.202692 -0.232707 2 6 0 -1.458877 0.020675 0.288232 3 1 0 -1.228918 -2.105650 0.129870 4 1 0 -0.777182 -1.223537 -1.316279 5 6 0 -1.443794 1.185561 -0.324111 6 1 0 -1.925425 -0.071196 1.253554 7 1 0 -1.897659 2.059033 0.104966 8 1 0 -0.976951 1.316737 -1.279777 9 6 0 0.748456 -1.203226 0.232790 10 6 0 1.458744 0.019629 -0.288316 11 1 0 1.227464 -2.106543 -0.129721 12 1 0 0.776308 -1.223988 1.316366 13 6 0 1.444738 1.184499 0.324116 14 1 0 1.924518 -0.072422 -1.254021 15 1 0 1.898790 2.057752 -0.105241 16 1 0 0.979492 1.315647 1.280260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507154 0.000000 3 H 1.084820 2.144579 0.000000 4 H 1.084132 2.141781 1.753151 0.000000 5 C 2.488862 1.316111 3.329315 2.689335 0.000000 6 H 2.207383 1.076082 2.426270 3.041446 2.073748 7 H 3.474423 2.093088 4.218106 3.748423 1.073804 8 H 2.737828 2.090617 3.709895 2.548378 1.071656 9 C 1.568420 2.524546 2.175998 2.174305 3.289742 10 C 2.524399 2.974042 3.451842 2.757088 3.128164 11 H 2.176034 3.451981 2.470061 2.491230 4.243979 12 H 2.174290 2.757227 2.491190 3.056821 3.664142 13 C 3.289758 3.128379 4.243966 3.664214 2.960375 14 H 3.077314 3.719486 3.999166 2.937367 3.713863 15 H 4.202271 3.946952 5.212652 4.403895 3.461429 16 H 3.408782 2.933720 4.231517 4.034274 2.909165 6 7 8 9 10 6 H 0.000000 7 H 2.420310 0.000000 8 H 3.040349 1.821049 0.000000 9 C 3.077839 4.202452 3.408094 0.000000 10 C 3.719975 3.947060 2.932251 1.507128 0.000000 11 H 3.999600 5.212821 4.230948 1.084825 2.144586 12 H 2.938067 4.404068 4.033504 1.084132 2.141799 13 C 3.714650 3.461857 2.907668 2.488851 1.316127 14 H 4.594561 4.582465 3.216978 2.207362 1.076106 15 H 4.582942 3.802264 3.193512 3.474408 2.093108 16 H 3.219097 3.195612 3.222026 2.737753 2.090400 11 12 13 14 15 11 H 0.000000 12 H 1.753172 0.000000 13 C 3.329285 2.689269 0.000000 14 H 2.426435 3.041608 2.073777 0.000000 15 H 4.218131 3.748432 1.073816 2.420330 0.000000 16 H 3.709572 2.548005 1.071385 3.040129 1.820835 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): 4.6740212 3.3391564 2.2154583 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 226.7303210730 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) = -231.682938982 A.U. after 9 cycles Convg = 0.5100D-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 Calling FoFJK, ICntrl= 2147 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 0.000401558 0.001104592 -0.001233684 2 6 -0.002210211 -0.000986292 -0.000046633 3 1 0.000268502 0.000267295 -0.000335377 4 1 0.000273985 0.000240159 0.000123932 5 6 -0.008383828 -0.000445951 -0.000257220 6 1 -0.000128200 -0.000169934 -0.000013393 7 1 -0.000945301 -0.000129950 0.000019018 8 1 -0.000461542 0.000119279 -0.000320575 9 6 -0.000389201 0.001106647 0.001241081 10 6 0.002200318 -0.000952615 0.000021772 11 1 -0.000274095 0.000268458 0.000335644 12 1 -0.000269465 0.000241665 -0.000122478 13 6 0.008549930 -0.000514869 0.000102905 14 1 0.000109692 -0.000166997 0.000021249 15 1 0.000942335 -0.000138518 -0.000019732 16 1 0.000315522 0.000157030 0.000483490 ------------------------------------------------------------------- Cartesian Forces: Max 0.008549930 RMS 0.001852712 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000099467 Magnitude of corrector gradient = 0.0129754888 Magnitude of analytic gradient = 0.0128359631 Magnitude of difference = 0.0026616244 Angle between gradients (degrees)= 11.8213 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0008861768 Current lowest Hessian eigenvalue = 0.0002581734 Pt 18 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747689 -1.202937 -0.232241 2 6 0 -1.458712 0.020752 0.288489 3 1 0 -1.228345 -2.105113 0.130330 4 1 0 -0.776646 -1.223971 -1.315593 5 6 0 -1.444265 1.185605 -0.323947 6 1 0 -1.924761 -0.070942 1.253991 7 1 0 -1.894685 2.059825 0.106344 8 1 0 -0.975669 1.317021 -1.279421 9 6 0 0.746835 -1.203450 0.232295 10 6 0 1.458542 0.019726 -0.288621 11 1 0 1.226833 -2.106009 -0.130186 12 1 0 0.775765 -1.224360 1.315652 13 6 0 1.445260 1.184522 0.324027 14 1 0 1.923756 -0.072132 -1.254507 15 1 0 1.895715 2.058527 -0.106615 16 1 0 0.977770 1.316104 1.280110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508022 0.000000 3 H 1.084624 2.144151 0.000000 4 H 1.083942 2.141875 1.752466 0.000000 5 C 2.489731 1.316119 3.328936 2.689821 0.000000 6 H 2.208121 1.076012 2.425997 3.041448 2.073566 7 H 3.475033 2.093100 4.217973 3.749031 1.073447 8 H 2.738384 2.090930 3.709750 2.549031 1.072279 9 C 1.565055 2.523147 2.173644 2.171951 3.289059 10 C 2.523002 2.973791 3.451061 2.756359 3.128388 11 H 2.173636 3.451167 2.468961 2.489399 4.243469 12 H 2.171946 2.756494 2.489412 3.055066 3.663980 13 C 3.289137 3.128687 4.243511 3.664159 2.961288 14 H 3.075771 3.718946 3.998316 2.936432 3.713679 15 H 4.200062 3.944721 5.210739 4.402038 3.459002 16 H 3.407343 2.932183 4.230091 4.033315 2.907968 6 7 8 9 10 6 H 0.000000 7 H 2.420366 0.000000 8 H 3.040624 1.821178 0.000000 9 C 3.076339 4.200293 3.406623 0.000000 10 C 3.719491 3.944887 2.930877 1.507992 0.000000 11 H 3.998748 5.210949 4.229526 1.084621 2.144187 12 H 2.937178 4.402227 4.032436 1.083945 2.141874 13 C 3.714575 3.459591 2.906802 2.489704 1.316155 14 H 4.593871 4.580136 3.215126 2.208077 1.076010 15 H 4.580603 3.796378 3.189068 3.474951 2.093074 16 H 3.217028 3.190900 3.219802 2.738503 2.091089 11 12 13 14 15 11 H 0.000000 12 H 1.752489 0.000000 13 C 3.328906 2.689658 0.000000 14 H 2.426201 3.041583 2.073622 0.000000 15 H 4.217976 3.748931 1.073428 2.420362 0.000000 16 H 3.709693 2.548731 1.072359 3.040784 1.821214 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): 4.6732068 3.3409416 2.2160113 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 226.7592458150 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) = -231.682930066 A.U. after 8 cycles Convg = 0.5616D-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 Calling FoFJK, ICntrl= 2147 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 -0.001093803 0.001502105 -0.001463211 2 6 -0.002046670 -0.001066171 -0.000182796 3 1 0.000244449 0.000070605 -0.000293879 4 1 0.000269546 0.000253965 -0.000052093 5 6 -0.007605696 -0.000589791 -0.000611552 6 1 -0.000146254 -0.000219423 0.000039463 7 1 -0.001289272 0.000002978 0.000037226 8 1 -0.000782132 0.000047659 0.000022426 9 6 0.001091467 0.001499913 0.001473228 10 6 0.002029470 -0.001022772 0.000220555 11 1 -0.000241072 0.000070303 0.000292183 12 1 -0.000265683 0.000254066 0.000049875 13 6 0.007608261 -0.000638997 0.000632345 14 1 0.000142785 -0.000212088 -0.000044028 15 1 0.001306434 0.000015129 -0.000033753 16 1 0.000778171 0.000032518 -0.000085990 ------------------------------------------------------------------- Cartesian Forces: Max 0.007608261 RMS 0.001734188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000060863 Magnitude of corrector gradient = 0.0122037040 Magnitude of analytic gradient = 0.0120148059 Magnitude of difference = 0.0020914078 Angle between gradients (degrees)= 9.8677 Pt 18 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750683 -1.202579 -0.232798 2 6 0 -1.458745 0.020375 0.288326 3 1 0 -1.226788 -2.105371 0.131370 4 1 0 -0.776466 -1.224473 -1.315616 5 6 0 -1.443939 1.185764 -0.324414 6 1 0 -1.924621 -0.070587 1.253970 7 1 0 -1.897238 2.060098 0.104490 8 1 0 -0.975356 1.315797 -1.280226 9 6 0 0.749833 -1.203112 0.232866 10 6 0 1.458646 0.019351 -0.288368 11 1 0 1.225329 -2.106252 -0.131247 12 1 0 0.775577 -1.224941 1.315680 13 6 0 1.444908 1.184673 0.324383 14 1 0 1.923911 -0.071775 -1.254314 15 1 0 1.898516 2.058797 -0.104703 16 1 0 0.976949 1.314861 1.280639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506167 0.000000 3 H 1.083663 2.144116 0.000000 4 H 1.083347 2.141911 1.752866 0.000000 5 C 2.488610 1.316739 3.329633 2.690213 0.000000 6 H 2.206811 1.076003 2.426427 3.041790 2.073829 7 H 3.474682 2.094407 4.219165 3.749832 1.074197 8 H 2.736751 2.090966 3.709476 2.548291 1.072407 9 C 1.571112 2.525434 2.175179 2.174360 3.290885 10 C 2.525339 2.973844 3.449953 2.756459 3.128389 11 H 2.175216 3.450049 2.466140 2.487459 4.242603 12 H 2.174340 2.756531 2.487411 3.054923 3.664377 13 C 3.290904 3.128593 4.242594 3.664436 2.960806 14 H 3.078258 3.718951 3.997817 2.936752 3.713291 15 H 4.203718 3.947257 5.211866 4.404737 3.461570 16 H 3.407742 2.931379 4.227914 4.032769 2.907500 6 7 8 9 10 6 H 0.000000 7 H 2.421130 0.000000 8 H 3.040611 1.822440 0.000000 9 C 3.078631 4.203809 3.407437 0.000000 10 C 3.719326 3.947270 2.930686 1.506159 0.000000 11 H 3.998118 5.211955 4.227717 1.083668 2.144135 12 H 2.937245 4.404816 4.032350 1.083340 2.141918 13 C 3.713965 3.461887 2.906827 2.488578 1.316673 14 H 4.593766 4.581748 3.214308 2.206828 1.076024 15 H 4.582209 3.801515 3.192654 3.474691 2.094411 16 H 3.215475 3.193690 3.220175 2.736713 2.090971 11 12 13 14 15 11 H 0.000000 12 H 1.752878 0.000000 13 C 3.329565 2.690151 0.000000 14 H 2.426602 3.041929 2.073738 0.000000 15 H 4.219185 3.749856 1.074229 2.421071 0.000000 16 H 3.709330 2.548014 1.072549 3.040639 1.822609 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): 4.6732972 3.3384762 2.2151244 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 226.7121748018 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) = -231.682926207 A.U. after 9 cycles Convg = 0.5770D-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 Calling FoFJK, ICntrl= 2147 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 0.002184057 0.001439284 -0.000679864 2 6 -0.002587895 0.000027475 -0.000371420 3 1 -0.000323694 -0.000294027 -0.000215291 4 1 -0.000010050 0.000267568 -0.000364401 5 6 -0.007964988 -0.000933487 -0.000318401 6 1 -0.000188664 -0.000248933 0.000025801 7 1 -0.000802621 -0.000420115 -0.000099892 8 1 -0.000867502 0.000160301 0.000114267 9 6 -0.002177550 0.001451474 0.000675766 10 6 0.002590532 -0.000032976 0.000300057 11 1 0.000318377 -0.000291297 0.000214732 12 1 0.000014887 0.000268746 0.000369396 13 6 0.007934290 -0.000853076 0.000460428 14 1 0.000184449 -0.000260732 -0.000014546 15 1 0.000793370 -0.000442072 0.000114064 16 1 0.000903000 0.000161867 -0.000210696 ------------------------------------------------------------------- Cartesian Forces: Max 0.007964988 RMS 0.001831342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000176838 Magnitude of corrector gradient = 0.0118964496 Magnitude of analytic gradient = 0.0126879076 Magnitude of difference = 0.0037627629 Angle between gradients (degrees)= 17.2201 Pt 18 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748268 -1.202745 -0.232296 2 6 0 -1.458925 0.020766 0.288278 3 1 0 -1.229274 -2.105396 0.130069 4 1 0 -0.777260 -1.223842 -1.316000 5 6 0 -1.443652 1.185477 -0.324027 6 1 0 -1.925185 -0.070874 1.253833 7 1 0 -1.896250 2.059396 0.105520 8 1 0 -0.977467 1.316557 -1.279806 9 6 0 0.747418 -1.203264 0.232360 10 6 0 1.458791 0.019719 -0.288399 11 1 0 1.227769 -2.106296 -0.129917 12 1 0 0.776390 -1.224241 1.316072 13 6 0 1.444634 1.184408 0.324090 14 1 0 1.924315 -0.072161 -1.254283 15 1 0 1.897360 2.058066 -0.105802 16 1 0 0.979671 1.315685 1.280271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507651 0.000000 3 H 1.085105 2.144373 0.000000 4 H 1.084298 2.141827 1.752875 0.000000 5 C 2.489092 1.315941 3.328964 2.689406 0.000000 6 H 2.207905 1.076147 2.426194 3.041564 2.073628 7 H 3.474701 2.093004 4.217932 3.748668 1.073821 8 H 2.738009 2.090398 3.709571 2.548533 1.071459 9 C 1.566200 2.523753 2.175228 2.173128 3.288835 10 C 2.523623 2.974160 3.452090 2.757233 3.128008 11 H 2.175226 3.452189 2.470760 2.491117 4.243811 12 H 2.173129 2.757361 2.491130 3.056409 3.664049 13 C 3.288903 3.128259 4.243847 3.664202 2.960110 14 H 3.076586 3.719469 3.999450 2.937463 3.713520 15 H 4.200980 3.945952 5.212091 4.403304 3.459970 16 H 3.408244 2.933875 4.231572 4.034431 2.909162 6 7 8 9 10 6 H 0.000000 7 H 2.420230 0.000000 8 H 3.040142 1.820742 0.000000 9 C 3.077096 4.201193 3.407547 0.000000 10 C 3.719943 3.946107 2.932581 1.507624 0.000000 11 H 3.999853 5.212285 4.230985 1.085103 2.144394 12 H 2.938135 4.403489 4.033641 1.084303 2.141830 13 C 3.714274 3.460475 2.908009 2.489077 1.315995 14 H 4.594486 4.581410 3.217068 2.207848 1.076145 15 H 4.581794 3.799492 3.192608 3.474621 2.092974 16 H 3.218918 3.194381 3.222481 2.738095 2.090409 11 12 13 14 15 11 H 0.000000 12 H 1.752897 0.000000 13 C 3.328946 2.689270 0.000000 14 H 2.426331 3.041669 2.073721 0.000000 15 H 4.217919 3.748578 1.073800 2.420248 0.000000 16 H 3.709466 2.548300 1.071311 3.040137 1.820571 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): 4.6741751 3.3403913 2.2159800 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 226.7528261447 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) = -231.682926083 A.U. after 9 cycles Convg = 0.5537D-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 Calling FoFJK, ICntrl= 2147 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 -0.000773140 0.001056326 -0.001567124 2 6 -0.001994624 -0.001195545 0.000099505 3 1 0.000454491 0.000353364 -0.000353713 4 1 0.000331083 0.000265107 0.000196166 5 6 -0.008442662 -0.000252953 -0.000220819 6 1 -0.000096854 -0.000188904 -0.000052497 7 1 -0.001027694 -0.000161744 -0.000007686 8 1 -0.000352942 0.000126231 -0.000442882 9 6 0.000773959 0.001054320 0.001579460 10 6 0.001975270 -0.001135852 -0.000050941 11 1 -0.000452848 0.000352098 0.000352706 12 1 -0.000328604 0.000264813 -0.000199518 13 6 0.008531316 -0.000342459 0.000084852 14 1 0.000091131 -0.000176047 0.000047507 15 1 0.001044607 -0.000147552 0.000005167 16 1 0.000267512 0.000128799 0.000529818 ------------------------------------------------------------------- Cartesian Forces: Max 0.008531316 RMS 0.001868726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000168967 Magnitude of corrector gradient = 0.0128124756 Magnitude of analytic gradient = 0.0129469145 Magnitude of difference = 0.0038314748 Angle between gradients (degrees)= 17.0976 Pt 18 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749071 -1.202754 -0.232534 2 6 0 -1.458549 0.020487 0.288410 3 1 0 -1.226996 -2.105286 0.130820 4 1 0 -0.776141 -1.224106 -1.315525 5 6 0 -1.443962 1.185730 -0.324150 6 1 0 -1.924501 -0.070770 1.254011 7 1 0 -1.895832 2.059851 0.105700 8 1 0 -0.975382 1.316690 -1.280103 9 6 0 0.748215 -1.203281 0.232595 10 6 0 1.458432 0.019462 -0.288471 11 1 0 1.225485 -2.106172 -0.130713 12 1 0 0.775291 -1.224557 1.315589 13 6 0 1.444944 1.184640 0.324152 14 1 0 1.923760 -0.071964 -1.254363 15 1 0 1.897137 2.058544 -0.105856 16 1 0 0.976732 1.315799 1.280497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507004 0.000000 3 H 1.083974 2.144145 0.000000 4 H 1.083540 2.141799 1.752616 0.000000 5 C 2.489202 1.316524 3.329393 2.690004 0.000000 6 H 2.207451 1.076022 2.426382 3.041617 2.073717 7 H 3.474774 2.093706 4.218570 3.749395 1.073799 8 H 2.737921 2.091369 3.709976 2.548842 1.072643 9 C 1.567868 2.523990 2.173805 2.172733 3.289830 10 C 2.523889 2.973478 3.449910 2.755834 3.128154 11 H 2.173799 3.449983 2.466386 2.487635 4.242639 12 H 2.172750 2.755952 2.487673 3.054456 3.663784 13 C 3.289872 3.128387 4.242671 3.663853 2.960756 14 H 3.076824 3.718697 3.997548 2.936092 3.713306 15 H 4.201730 3.945852 5.210921 4.402897 3.460116 16 H 3.407458 2.931324 4.228711 4.032743 2.907158 6 7 8 9 10 6 H 0.000000 7 H 2.420534 0.000000 8 H 3.040987 1.822077 0.000000 9 C 3.077220 4.201799 3.407241 0.000000 10 C 3.719090 3.945839 2.930800 1.506990 0.000000 11 H 3.997841 5.210975 4.228581 1.083971 2.144172 12 H 2.936647 4.402961 4.032419 1.083541 2.141792 13 C 3.714008 3.460419 2.906725 2.489173 1.316484 14 H 4.593588 4.580795 3.214661 2.207448 1.076027 15 H 4.581280 3.798865 3.190701 3.474776 2.093721 16 H 3.215653 3.191455 3.219848 2.737898 2.091455 11 12 13 14 15 11 H 0.000000 12 H 1.752629 0.000000 13 C 3.329341 2.689910 0.000000 14 H 2.426557 3.041727 2.073651 0.000000 15 H 4.218601 3.749372 1.073821 2.420504 0.000000 16 H 3.709890 2.548572 1.072856 3.041095 1.822303 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): 4.6731201 3.3404356 2.2158629 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 226.7441021057 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) = -231.682927383 A.U. after 9 cycles Convg = 0.3744D-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 Calling FoFJK, ICntrl= 2147 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 0.000579938 0.001548659 -0.001065902 2 6 -0.002365632 -0.000394786 -0.000339964 3 1 -0.000146768 -0.000188692 -0.000237294 4 1 0.000088483 0.000248449 -0.000280634 5 6 -0.007706927 -0.000856578 -0.000586601 6 1 -0.000160010 -0.000238738 0.000025009 7 1 -0.001045813 -0.000184072 -0.000040739 8 1 -0.000923260 0.000065521 0.000274531 9 6 -0.000585580 0.001560000 0.001069595 10 6 0.002368555 -0.000428428 0.000300862 11 1 0.000149333 -0.000188585 0.000235298 12 1 -0.000087479 0.000248266 0.000279189 13 6 0.007630667 -0.000797693 0.000745782 14 1 0.000166803 -0.000249066 -0.000020953 15 1 0.001040541 -0.000200077 0.000054125 16 1 0.000997149 0.000055820 -0.000412303 ------------------------------------------------------------------- Cartesian Forces: Max 0.007706927 RMS 0.001734980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000057657 Magnitude of corrector gradient = 0.0124434151 Magnitude of analytic gradient = 0.0120202930 Magnitude of difference = 0.0019994377 Angle between gradients (degrees)= 9.1647 Pt 18 Step number 7 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749869 -1.202688 -0.232632 2 6 0 -1.458795 0.020599 0.288264 3 1 0 -1.228337 -2.105406 0.130785 4 1 0 -0.777166 -1.224304 -1.315891 5 6 0 -1.443734 1.185630 -0.324276 6 1 0 -1.924743 -0.070563 1.253928 7 1 0 -1.896334 2.059909 0.104876 8 1 0 -0.976154 1.315887 -1.280127 9 6 0 0.749014 -1.203208 0.232694 10 6 0 1.458684 0.019559 -0.288358 11 1 0 1.226873 -2.106294 -0.130640 12 1 0 0.776264 -1.224730 1.315948 13 6 0 1.444696 1.184556 0.324312 14 1 0 1.924028 -0.071865 -1.254298 15 1 0 1.897518 2.058565 -0.105126 16 1 0 0.978190 1.315037 1.280466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506765 0.000000 3 H 1.084391 2.144251 0.000000 4 H 1.083818 2.141895 1.752930 0.000000 5 C 2.488756 1.316331 3.329323 2.689869 0.000000 6 H 2.207237 1.076069 2.426318 3.041713 2.073672 7 H 3.474598 2.093766 4.218619 3.749289 1.073956 8 H 2.737092 2.090589 3.709383 2.548225 1.072031 9 C 1.569452 2.524918 2.175836 2.174347 3.290122 10 C 2.524816 2.973915 3.451266 2.757181 3.128104 11 H 2.175871 3.451372 2.469089 2.489759 4.243395 12 H 2.174320 2.757257 2.489704 3.056096 3.664500 13 C 3.290172 3.128314 4.243396 3.664634 2.960353 14 H 3.077708 3.719077 3.998893 2.937407 3.713227 15 H 4.202461 3.946251 5.212032 4.404216 3.460348 16 H 3.408019 2.932393 4.229653 4.033683 2.908205 6 7 8 9 10 6 H 0.000000 7 H 2.420751 0.000000 8 H 3.040312 1.821684 0.000000 9 C 3.078113 4.202634 3.407444 0.000000 10 C 3.719454 3.946366 2.931298 1.506747 0.000000 11 H 3.999239 5.212211 4.229181 1.084401 2.144263 12 H 2.937922 4.404354 4.033027 1.083810 2.141903 13 C 3.713842 3.460762 2.907230 2.488731 1.316350 14 H 4.593935 4.581155 3.215210 2.207202 1.076079 15 H 4.581472 3.799660 3.192207 3.474528 2.093727 16 H 3.216770 3.193703 3.221195 2.737134 2.090537 11 12 13 14 15 11 H 0.000000 12 H 1.752946 0.000000 13 C 3.329283 2.689759 0.000000 14 H 2.426425 3.041813 2.073732 0.000000 15 H 4.218586 3.749225 1.073944 2.420750 0.000000 16 H 3.709255 2.548029 1.071860 3.040253 1.821500 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): 4.6735449 3.3392903 2.2154793 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 226.7262417148 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) = -231.682925835 A.U. after 8 cycles Convg = 0.5236D-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 Calling FoFJK, ICntrl= 2147 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 0.001033229 0.001198384 -0.001027723 2 6 -0.002358503 -0.000557789 -0.000103225 3 1 0.000078396 0.000043143 -0.000283868 4 1 0.000169088 0.000273593 -0.000075125 5 6 -0.008097217 -0.000617147 -0.000371570 6 1 -0.000145456 -0.000226473 -0.000006660 7 1 -0.000935158 -0.000270859 -0.000037958 8 1 -0.000664573 0.000157124 -0.000110958 9 6 -0.001025249 0.001196277 0.001024278 10 6 0.002347865 -0.000539406 0.000120596 11 1 -0.000085306 0.000046975 0.000285027 12 1 -0.000164295 0.000274636 0.000081416 13 6 0.008188808 -0.000663095 0.000245514 14 1 0.000135501 -0.000216713 0.000009417 15 1 0.000947548 -0.000262643 0.000036359 16 1 0.000575323 0.000163991 0.000214480 ------------------------------------------------------------------- Cartesian Forces: Max 0.008188808 RMS 0.001801442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000013994 Magnitude of corrector gradient = 0.0121737625 Magnitude of analytic gradient = 0.0124807590 Magnitude of difference = 0.0007139127 Angle between gradients (degrees)= 2.9963 Pt 18 Step number 8 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748338 -1.202790 -0.232285 2 6 0 -1.458768 0.020688 0.288376 3 1 0 -1.228278 -2.105263 0.130549 4 1 0 -0.776787 -1.224080 -1.315686 5 6 0 -1.443721 1.185572 -0.324054 6 1 0 -1.924704 -0.070723 1.254034 7 1 0 -1.895209 2.059793 0.105870 8 1 0 -0.976612 1.316569 -1.279898 9 6 0 0.747480 -1.203311 0.232345 10 6 0 1.458647 0.019653 -0.288460 11 1 0 1.226739 -2.106156 -0.130433 12 1 0 0.775952 -1.224505 1.315757 13 6 0 1.444717 1.184490 0.324081 14 1 0 1.923935 -0.071961 -1.254405 15 1 0 1.896492 2.058470 -0.106048 16 1 0 0.978101 1.315722 1.280289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507547 0.000000 3 H 1.084643 2.144226 0.000000 4 H 1.083984 2.141859 1.752691 0.000000 5 C 2.489227 1.316150 3.329065 2.689713 0.000000 6 H 2.207841 1.076080 2.426229 3.041613 2.073640 7 H 3.474782 2.093260 4.218186 3.749068 1.073750 8 H 2.738024 2.090758 3.709668 2.548747 1.071909 9 C 1.566318 2.523657 2.174282 2.172607 3.289027 10 C 2.523550 2.973895 3.451145 2.756670 3.127998 11 H 2.174252 3.451205 2.468851 2.489377 4.243149 12 H 2.172640 2.756807 2.489456 3.055403 3.663931 13 C 3.289094 3.128248 4.243210 3.664031 2.960262 14 H 3.076451 3.719064 3.998608 2.936841 3.713226 15 H 4.200819 3.945364 5.211223 4.402815 3.459263 16 H 3.407547 2.932462 4.230030 4.033524 2.907933 6 7 8 9 10 6 H 0.000000 7 H 2.420382 0.000000 8 H 3.040439 1.821141 0.000000 9 C 3.076877 4.200910 3.407223 0.000000 10 C 3.719479 3.945379 2.931796 1.507527 0.000000 11 H 3.998917 5.211288 4.229784 1.084632 2.144252 12 H 2.937442 4.402901 4.033108 1.083993 2.141848 13 C 3.713942 3.459606 2.907409 2.489207 1.316148 14 H 4.593941 4.580457 3.215873 2.207811 1.076074 15 H 4.580920 3.797619 3.191092 3.474760 2.093265 16 H 3.217016 3.191992 3.221096 2.738047 2.090859 11 12 13 14 15 11 H 0.000000 12 H 1.752708 0.000000 13 C 3.329031 2.689595 0.000000 14 H 2.426385 3.041703 2.073629 0.000000 15 H 4.218207 3.749008 1.073756 2.420374 0.000000 16 H 3.709610 2.548504 1.072047 3.040549 1.821276 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): 4.6736357 3.3409188 2.2161177 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 226.7568298280 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) = -231.682922024 A.U. after 8 cycles Convg = 0.5859D-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 Calling FoFJK, ICntrl= 2147 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 -0.000501623 0.001304229 -0.001411945 2 6 -0.002080699 -0.000920969 -0.000086266 3 1 0.000219135 0.000114859 -0.000308124 4 1 0.000235133 0.000261121 -0.000009502 5 6 -0.008084009 -0.000491098 -0.000364282 6 1 -0.000125661 -0.000212834 -0.000009508 7 1 -0.001101776 -0.000147982 -0.000014211 8 1 -0.000576400 0.000094654 -0.000177074 9 6 0.000491684 0.001312495 0.001425547 10 6 0.002076777 -0.000916736 0.000087266 11 1 -0.000211519 0.000111649 0.000305215 12 1 -0.000235975 0.000259915 0.000002057 13 6 0.008036289 -0.000483778 0.000444501 14 1 0.000133856 -0.000215518 0.000006723 15 1 0.001104158 -0.000153328 0.000023208 16 1 0.000620629 0.000083321 0.000086395 ------------------------------------------------------------------- Cartesian Forces: Max 0.008084009 RMS 0.001785110 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000038216 Magnitude of corrector gradient = 0.0123634436 Magnitude of analytic gradient = 0.0123676060 Magnitude of difference = 0.0018009678 Angle between gradients (degrees)= 8.3522 Pt 18 Step number 9 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749730 -1.202700 -0.232609 2 6 0 -1.458606 0.020480 0.288337 3 1 0 -1.227216 -2.105358 0.131076 4 1 0 -0.776585 -1.224360 -1.315633 5 6 0 -1.443740 1.185729 -0.324268 6 1 0 -1.924465 -0.070542 1.254021 7 1 0 -1.896121 2.060036 0.105124 8 1 0 -0.975315 1.316144 -1.280263 9 6 0 0.748872 -1.203223 0.232670 10 6 0 1.458499 0.019447 -0.288412 11 1 0 1.225752 -2.106241 -0.130947 12 1 0 0.775691 -1.224805 1.315686 13 6 0 1.444696 1.184647 0.324289 14 1 0 1.923800 -0.071822 -1.254353 15 1 0 1.897378 2.058695 -0.105317 16 1 0 0.977066 1.315282 1.280564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506672 0.000000 3 H 1.083998 2.144169 0.000000 4 H 1.083573 2.141844 1.752767 0.000000 5 C 2.488904 1.316553 3.329485 2.690061 0.000000 6 H 2.207227 1.076037 2.426445 3.041717 2.073719 7 H 3.474726 2.093985 4.218840 3.749555 1.073982 8 H 2.737342 2.091129 3.709717 2.548509 1.072547 9 C 1.569169 2.524580 2.174648 2.173639 3.290109 10 C 2.524486 2.973573 3.450193 2.756418 3.128017 11 H 2.174684 3.450293 2.466923 2.488082 4.242715 12 H 2.173618 2.756494 2.488034 3.055061 3.664150 13 C 3.290147 3.128217 4.242709 3.664253 2.960354 14 H 3.077435 3.718747 3.997948 2.936695 3.713061 15 H 4.202390 3.946126 5.211364 4.403793 3.460214 16 H 3.407601 2.931471 4.228588 4.033027 2.907331 6 7 8 9 10 6 H 0.000000 7 H 2.420771 0.000000 8 H 3.040786 1.822239 0.000000 9 C 3.077799 4.202512 3.407198 0.000000 10 C 3.719091 3.946181 2.930639 1.506658 0.000000 11 H 3.998259 5.211496 4.228279 1.084009 2.144182 12 H 2.937169 4.403886 4.032541 1.083562 2.141849 13 C 3.713643 3.460549 2.906602 2.488873 1.316542 14 H 4.593592 4.580916 3.214342 2.207207 1.076048 15 H 4.581259 3.799332 3.191277 3.474681 2.093961 16 H 3.215601 3.192416 3.220191 2.737338 2.091088 11 12 13 14 15 11 H 0.000000 12 H 1.752778 0.000000 13 C 3.329433 2.689961 0.000000 14 H 2.426556 3.041812 2.073732 0.000000 15 H 4.218819 3.749507 1.073984 2.420762 0.000000 16 H 3.709586 2.548299 1.072476 3.040751 1.822170 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): 4.6731518 3.3400008 2.2157182 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 226.7334346598 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) = -231.682920529 A.U. after 8 cycles Convg = 0.9102D-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 Calling FoFJK, ICntrl= 2147 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 0.001139552 0.001409072 -0.000954247 2 6 -0.002438074 -0.000274907 -0.000277284 3 1 -0.000144837 -0.000153286 -0.000244286 4 1 0.000087546 0.000262744 -0.000239846 5 6 -0.007846781 -0.000817393 -0.000529438 6 1 -0.000166408 -0.000247039 0.000010348 7 1 -0.000936806 -0.000293340 -0.000068024 8 1 -0.000890246 0.000112993 0.000214143 9 6 -0.001133955 0.001410857 0.000946743 10 6 0.002435133 -0.000285765 0.000268739 11 1 0.000137498 -0.000148412 0.000245236 12 1 -0.000083370 0.000263951 0.000247413 13 6 0.007890994 -0.000818103 0.000487657 14 1 0.000160821 -0.000244022 -0.000005237 15 1 0.000941460 -0.000294671 0.000070876 16 1 0.000847473 0.000117320 -0.000172793 ------------------------------------------------------------------- Cartesian Forces: Max 0.007890994 RMS 0.001770441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000048827 Magnitude of corrector gradient = 0.0122242431 Magnitude of analytic gradient = 0.0122659723 Magnitude of difference = 0.0020263572 Angle between gradients (degrees)= 9.4903 Pt 18 Step number 10 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 = 0.30609 NET REACTION COORDINATE UP TO THIS POINT = 5.64569 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 10 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745107 -1.198339 -0.235953 2 6 0 -1.466634 0.018685 0.287725 3 1 0 -1.226541 -2.104343 0.117859 4 1 0 -0.769304 -1.212904 -1.319847 5 6 0 -1.471163 1.183277 -0.325172 6 1 0 -1.931050 -0.080119 1.253608 7 1 0 -1.936433 2.050208 0.105225 8 1 0 -1.007266 1.321684 -1.281081 9 6 0 0.744253 -1.198860 0.236024 10 6 0 1.466512 0.017657 -0.287794 11 1 0 1.224935 -2.105225 -0.117782 12 1 0 0.768559 -1.213332 1.319935 13 6 0 1.472231 1.182146 0.325162 14 1 0 1.930269 -0.081243 -1.253971 15 1 0 1.937890 2.048876 -0.105289 16 1 0 1.007711 1.320827 1.281481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508637 0.000000 3 H 1.085267 2.143303 0.000000 4 H 1.084262 2.141813 1.752349 0.000000 5 C 2.491428 1.316031 3.326344 2.687688 0.000000 6 H 2.208092 1.076279 2.425643 3.042290 2.073695 7 H 3.476883 2.093109 4.214783 3.747121 1.073912 8 H 2.740718 2.090449 3.707125 2.546028 1.071503 9 C 1.562356 2.524502 2.172070 2.170665 3.301149 10 C 2.524399 2.989074 3.452531 2.752869 3.160696 11 H 2.171974 3.452531 2.462775 2.493630 4.257488 12 H 2.170759 2.753073 2.493854 3.055073 3.669668 13 C 3.301233 3.161007 4.257623 3.669713 3.014382 14 H 3.072767 3.731723 3.992530 2.927915 3.745853 15 H 4.214256 3.983331 5.226150 4.409451 3.524096 16 H 3.423620 2.967408 4.251786 4.042831 2.957206 6 7 8 9 10 6 H 0.000000 7 H 2.420146 0.000000 8 H 3.040243 1.820973 0.000000 9 C 3.073159 4.214218 3.423823 0.000000 10 C 3.732145 3.983185 2.967605 1.508627 0.000000 11 H 3.992744 5.226051 4.252022 1.085233 2.143337 12 H 2.928559 4.409444 4.042913 1.084280 2.141790 13 C 3.746684 3.524328 2.957598 2.491403 1.315971 14 H 4.604100 4.619727 3.255464 2.208119 1.076267 15 H 4.620381 3.880039 3.253497 3.476932 2.093169 16 H 3.255724 3.253238 3.259886 2.740660 2.090783 11 12 13 14 15 11 H 0.000000 12 H 1.752365 0.000000 13 C 3.326284 2.687572 0.000000 14 H 2.425887 3.042398 2.073550 0.000000 15 H 4.214857 3.747079 1.073941 2.420111 0.000000 16 H 3.707150 2.545709 1.072175 3.040630 1.821654 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): 4.6934017 3.2783868 2.1936465 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 226.2715642865 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) = -231.684082010 A.U. after 10 cycles Convg = 0.5964D-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 Calling FoFJK, ICntrl= 2147 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 -0.001920090 0.001163097 -0.001763574 2 6 -0.001626658 -0.001102957 -0.000060353 3 1 0.000460921 0.000339885 -0.000363612 4 1 0.000322426 0.000268820 0.000108232 5 6 -0.007438223 -0.000348580 0.000200802 6 1 0.000012245 -0.000155988 -0.000077315 7 1 -0.000930556 -0.000255941 -0.000025960 8 1 -0.000225923 0.000092944 -0.000560222 9 6 0.001887406 0.001191550 0.001777181 10 6 0.001643262 -0.001150599 0.000014877 11 1 -0.000438514 0.000328214 0.000357395 12 1 -0.000327667 0.000266478 -0.000124386 13 6 0.007137029 -0.000221564 0.000248544 14 1 0.000018994 -0.000184126 0.000079055 15 1 0.000920309 -0.000278707 0.000051946 16 1 0.000505040 0.000047475 0.000137389 ------------------------------------------------------------------- Cartesian Forces: Max 0.007438223 RMS 0.001674364 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= -0.0002735692 Current lowest Hessian eigenvalue = 0.0008679995 Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748166 -1.198063 -0.236851 2 6 0 -1.466447 0.018286 0.287721 3 1 0 -1.224876 -2.104474 0.118071 4 1 0 -0.768915 -1.212612 -1.320016 5 6 0 -1.471208 1.183413 -0.325226 6 1 0 -1.930154 -0.079931 1.253763 7 1 0 -1.937496 2.050158 0.104590 8 1 0 -1.004878 1.321071 -1.281783 9 6 0 0.747293 -1.198562 0.236913 10 6 0 1.466308 0.017252 -0.287858 11 1 0 1.223433 -2.105340 -0.117925 12 1 0 0.768020 -1.213008 1.320062 13 6 0 1.472164 1.182320 0.325315 14 1 0 1.929434 -0.081302 -1.254175 15 1 0 1.938691 2.048781 -0.104769 16 1 0 1.007484 1.320115 1.282010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506854 0.000000 3 H 1.083884 2.143186 0.000000 4 H 1.083461 2.141607 1.752544 0.000000 5 C 2.490387 1.316528 3.326769 2.687705 0.000000 6 H 2.206637 1.076062 2.426106 3.042332 2.073614 7 H 3.475921 2.093783 4.215327 3.747100 1.073972 8 H 2.739310 2.091324 3.707067 2.544935 1.073040 9 C 1.568710 2.526647 2.173534 2.173272 3.303264 10 C 2.526557 2.988703 3.450938 2.752115 3.160748 11 H 2.173591 3.451057 2.459657 2.492275 4.256755 12 H 2.173252 2.752210 2.492214 3.054862 3.669326 13 C 3.303350 3.160984 4.256758 3.669502 3.014406 14 H 3.074353 3.730867 3.990734 2.926651 3.745239 15 H 4.216473 3.983958 5.225643 4.409608 3.524893 16 H 3.424977 2.967103 4.250411 4.042380 2.957331 6 7 8 9 10 6 H 0.000000 7 H 2.420317 0.000000 8 H 3.041042 1.823013 0.000000 9 C 3.074743 4.216608 3.424192 0.000000 10 C 3.731219 3.984044 2.965568 1.506842 0.000000 11 H 3.991106 5.225816 4.249732 1.083912 2.143189 12 H 2.927184 4.409700 4.041575 1.083444 2.141624 13 C 3.745806 3.525286 2.955969 2.490352 1.316586 14 H 4.602845 4.619796 3.252322 2.206598 1.076089 15 H 4.620063 3.881837 3.252618 3.475833 2.093747 16 H 3.254327 3.254564 3.259238 2.739281 2.091042 11 12 13 14 15 11 H 0.000000 12 H 1.752560 0.000000 13 C 3.326716 2.687553 0.000000 14 H 2.426155 3.042423 2.073795 0.000000 15 H 4.215268 3.746983 1.073953 2.420429 0.000000 16 H 3.706776 2.544701 1.072464 3.040755 1.822431 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): 4.6933378 3.2763122 2.1929727 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 226.2324093129 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) = -231.684089258 A.U. after 9 cycles Convg = 0.6329D-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 Calling FoFJK, ICntrl= 2147 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 0.001643737 0.001429839 -0.000811462 2 6 -0.002224552 -0.000198701 -0.000362226 3 1 -0.000253250 -0.000255884 -0.000213348 4 1 0.000051456 0.000240269 -0.000336403 5 6 -0.006772637 -0.000792301 -0.000519631 6 1 -0.000124050 -0.000215188 0.000043283 7 1 -0.000743124 -0.000273170 -0.000046917 8 1 -0.000934470 0.000065316 0.000396650 9 6 -0.001619497 0.001413807 0.000795205 10 6 0.002213324 -0.000149948 0.000409721 11 1 0.000236778 -0.000244999 0.000219061 12 1 -0.000048702 0.000242503 0.000349151 13 6 0.007031486 -0.000914002 0.000112216 14 1 0.000097306 -0.000187979 -0.000032142 15 1 0.000760018 -0.000261043 0.000031706 16 1 0.000686175 0.000101481 -0.000034864 ------------------------------------------------------------------- Cartesian Forces: Max 0.007031486 RMS 0.001591132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000181071 Magnitude of corrector gradient = 0.0111776826 Magnitude of analytic gradient = 0.0110236857 Magnitude of difference = 0.0037692331 Angle between gradients (degrees)= 19.5334 Pt 19 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747223 -1.198057 -0.236797 2 6 0 -1.466591 0.018493 0.287629 3 1 0 -1.226412 -2.104599 0.117219 4 1 0 -0.769411 -1.212224 -1.320505 5 6 0 -1.470982 1.183221 -0.325171 6 1 0 -1.929963 -0.080095 1.253872 7 1 0 -1.936663 2.049933 0.104888 8 1 0 -1.006963 1.320945 -1.281447 9 6 0 0.746360 -1.198567 0.236861 10 6 0 1.466471 0.017469 -0.287698 11 1 0 1.224871 -2.105467 -0.117112 12 1 0 0.768591 -1.212638 1.320575 13 6 0 1.472024 1.182105 0.325165 14 1 0 1.929235 -0.081273 -1.254202 15 1 0 1.938110 2.048576 -0.104991 16 1 0 1.007942 1.320089 1.281843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507483 0.000000 3 H 1.084789 2.143419 0.000000 4 H 1.084028 2.141686 1.752779 0.000000 5 C 2.490406 1.316106 3.326453 2.687201 0.000000 6 H 2.206990 1.076132 2.426022 3.042370 2.073646 7 H 3.475767 2.093110 4.214825 3.746450 1.073778 8 H 2.739367 2.090368 3.706586 2.544583 1.071795 9 C 1.566889 2.526057 2.174175 2.173277 3.302333 10 C 2.525972 2.988956 3.452354 2.752817 3.160540 11 H 2.174137 3.452389 2.462457 2.494633 4.257508 12 H 2.173318 2.752944 2.494734 3.056264 3.669374 13 C 3.302428 3.160833 4.257608 3.669478 3.014004 14 H 3.073393 3.730795 3.991585 2.926796 3.744799 15 H 4.215331 3.983388 5.226131 4.409190 3.524092 16 H 3.424606 2.967478 4.251726 4.042747 2.957412 6 7 8 9 10 6 H 0.000000 7 H 2.420171 0.000000 8 H 3.040178 1.821453 0.000000 9 C 3.073760 4.215303 3.424521 0.000000 10 C 3.731182 3.983259 2.967232 1.507470 0.000000 11 H 3.991830 5.226081 4.251713 1.084775 2.143438 12 H 2.927337 4.409157 4.042544 1.084033 2.141667 13 C 3.745552 3.524314 2.957340 2.490379 1.316059 14 H 4.602591 4.618910 3.253954 2.206991 1.076119 15 H 4.619495 3.880453 3.253760 3.475784 2.093137 16 H 3.254625 3.254011 3.260414 2.739351 2.090580 11 12 13 14 15 11 H 0.000000 12 H 1.752791 0.000000 13 C 3.326383 2.687090 0.000000 14 H 2.426203 3.042459 2.073540 0.000000 15 H 4.214847 3.746403 1.073798 2.420129 0.000000 16 H 3.706557 2.544306 1.072215 3.040415 1.821872 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): 4.6940677 3.2769744 2.1933826 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 226.2505190231 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) = -231.684091458 A.U. after 9 cycles Convg = 0.3364D-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 Calling FoFJK, ICntrl= 2147 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 0.000336936 0.001076902 -0.001188924 2 6 -0.001890297 -0.000821826 -0.000089001 3 1 0.000202714 0.000177220 -0.000320070 4 1 0.000240981 0.000245220 0.000018420 5 6 -0.007327934 -0.000497334 -0.000021789 6 1 -0.000086384 -0.000161263 0.000000732 7 1 -0.000856568 -0.000147822 0.000029011 8 1 -0.000388967 0.000129270 -0.000386616 9 6 -0.000353663 0.001093801 0.001194230 10 6 0.001896479 -0.000860011 0.000058347 11 1 -0.000193203 0.000172284 0.000316706 12 1 -0.000242140 0.000244125 -0.000024404 13 6 0.007153577 -0.000409640 0.000311623 14 1 0.000105683 -0.000178968 -0.000005245 15 1 0.000849526 -0.000162936 -0.000012349 16 1 0.000553256 0.000100977 0.000119330 ------------------------------------------------------------------- Cartesian Forces: Max 0.007327934 RMS 0.001595729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000037235 Magnitude of corrector gradient = 0.0110485477 Magnitude of analytic gradient = 0.0110555317 Magnitude of difference = 0.0016867127 Angle between gradients (degrees)= 8.7527 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0002817281 Current lowest Hessian eigenvalue = 0.0000901063 Pt 19 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746197 -1.198134 -0.236363 2 6 0 -1.466407 0.018474 0.287786 3 1 0 -1.225289 -2.104314 0.117853 4 1 0 -0.768677 -1.212539 -1.319914 5 6 0 -1.471242 1.183263 -0.325160 6 1 0 -1.929647 -0.079877 1.254062 7 1 0 -1.936031 2.050197 0.105272 8 1 0 -1.005854 1.321268 -1.281553 9 6 0 0.745325 -1.198650 0.236427 10 6 0 1.466302 0.017442 -0.287846 11 1 0 1.223796 -2.105171 -0.117772 12 1 0 0.767832 -1.213014 1.319972 13 6 0 1.472155 1.182174 0.325167 14 1 0 1.929146 -0.081157 -1.254310 15 1 0 1.937462 2.048841 -0.105293 16 1 0 1.007365 1.320304 1.281689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507837 0.000000 3 H 1.084509 2.143185 0.000000 4 H 1.083879 2.141709 1.752407 0.000000 5 C 2.490909 1.316229 3.326397 2.687564 0.000000 6 H 2.207356 1.076082 2.425991 3.042388 2.073548 7 H 3.476216 2.093265 4.214887 3.746908 1.073720 8 H 2.739933 2.090982 3.706899 2.545172 1.072529 9 C 1.564662 2.525032 2.172005 2.171311 3.301827 10 C 2.524960 2.988667 3.451246 2.751935 3.160647 11 H 2.172015 3.451309 2.460393 2.492365 4.256764 12 H 2.171332 2.752053 2.492396 3.054481 3.669068 13 C 3.301859 3.160813 4.256782 3.669097 3.014384 14 H 3.072672 3.730652 3.990797 2.926188 3.744959 15 H 4.214504 3.982866 5.225082 4.408524 3.523752 16 H 3.423739 2.966842 4.250561 4.042023 2.957065 6 7 8 9 10 6 H 0.000000 7 H 2.420119 0.000000 8 H 3.040714 1.822046 0.000000 9 C 3.072899 4.214484 3.423577 0.000000 10 C 3.730874 3.982776 2.966306 1.507829 0.000000 11 H 3.990983 5.225068 4.250437 1.084515 2.143180 12 H 2.926558 4.408506 4.041842 1.083873 2.141719 13 C 3.745381 3.523854 2.956591 2.490879 1.316214 14 H 4.602414 4.618520 3.252963 2.207379 1.076104 15 H 4.618854 3.879212 3.252086 3.476227 2.093298 16 H 3.253815 3.252734 3.259335 2.739775 2.090816 11 12 13 14 15 11 H 0.000000 12 H 1.752413 0.000000 13 C 3.326337 2.687496 0.000000 14 H 2.426082 3.042479 2.073547 0.000000 15 H 4.214889 3.746880 1.073739 2.420165 0.000000 16 H 3.706645 2.544905 1.072401 3.040570 1.821967 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): 4.6937494 3.2782130 2.1938068 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 226.2729202674 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) = -231.684088410 A.U. after 8 cycles Convg = 0.4798D-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 Calling FoFJK, ICntrl= 2147 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 -0.000469847 0.001353549 -0.001411453 2 6 -0.001838544 -0.000692580 -0.000232948 3 1 0.000063152 -0.000004198 -0.000287755 4 1 0.000166830 0.000247661 -0.000111741 5 6 -0.006868565 -0.000610573 -0.000376559 6 1 -0.000114315 -0.000204016 0.000029740 7 1 -0.000950695 -0.000143108 0.000002799 8 1 -0.000703357 0.000053038 0.000068830 9 6 0.000473035 0.001356288 0.001400714 10 6 0.001850041 -0.000701266 0.000204366 11 1 -0.000067244 -0.000002558 0.000289117 12 1 -0.000166888 0.000249728 0.000115226 13 6 0.006930052 -0.000613378 0.000314279 14 1 0.000105690 -0.000207478 -0.000016920 15 1 0.000941065 -0.000157196 -0.000002149 16 1 0.000649588 0.000076087 0.000014455 ------------------------------------------------------------------- Cartesian Forces: Max 0.006930052 RMS 0.001550458 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000018951 Magnitude of corrector gradient = 0.0107887262 Magnitude of analytic gradient = 0.0107418862 Magnitude of difference = 0.0010184537 Angle between gradients (degrees)= 5.4168 Pt 19 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748159 -1.198028 -0.236868 2 6 0 -1.466478 0.018368 0.287648 3 1 0 -1.225722 -2.104458 0.117960 4 1 0 -0.769310 -1.212755 -1.320226 5 6 0 -1.471126 1.183317 -0.325310 6 1 0 -1.929811 -0.079698 1.253947 7 1 0 -1.936650 2.050370 0.104549 8 1 0 -1.005456 1.320546 -1.281736 9 6 0 0.747288 -1.198528 0.236925 10 6 0 1.466344 0.017327 -0.287776 11 1 0 1.224187 -2.105332 -0.117836 12 1 0 0.768481 -1.213135 1.320290 13 6 0 1.472138 1.182231 0.325382 14 1 0 1.929041 -0.081029 -1.254337 15 1 0 1.937937 2.048979 -0.104699 16 1 0 1.007345 1.319724 1.282069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506891 0.000000 3 H 1.084244 2.143163 0.000000 4 H 1.083664 2.141721 1.752662 0.000000 5 C 2.490242 1.316376 3.326586 2.687669 0.000000 6 H 2.206693 1.076117 2.426080 3.042524 2.073560 7 H 3.475797 2.093709 4.215234 3.747086 1.073905 8 H 2.738826 2.090736 3.706524 2.544575 1.072581 9 C 1.568708 2.526692 2.174312 2.173704 3.303128 10 C 2.526599 2.988739 3.451638 2.752672 3.160644 11 H 2.174286 3.451695 2.461230 2.493283 4.257108 12 H 2.173745 2.752815 2.493371 3.055671 3.669717 13 C 3.303253 3.160928 4.257205 3.669887 3.014333 14 H 3.074139 3.730569 3.991239 2.926814 3.744702 15 H 4.216116 3.983386 5.225835 4.409717 3.524167 16 H 3.424623 2.966851 4.250502 4.042511 2.957211 6 7 8 9 10 6 H 0.000000 7 H 2.420403 0.000000 8 H 3.040527 1.822512 0.000000 9 C 3.074569 4.216205 3.424059 0.000000 10 C 3.730977 3.983409 2.965827 1.506869 0.000000 11 H 3.991577 5.225916 4.250013 1.084242 2.143175 12 H 2.927432 4.409787 4.041897 1.083671 2.141710 13 C 3.745391 3.524524 2.956422 2.490230 1.316434 14 H 4.602415 4.618765 3.252143 2.206627 1.076105 15 H 4.619162 3.880233 3.252628 3.475724 2.093688 16 H 3.253623 3.253845 3.259519 2.738896 2.090773 11 12 13 14 15 11 H 0.000000 12 H 1.752680 0.000000 13 C 3.326559 2.687518 0.000000 14 H 2.426161 3.042575 2.073667 0.000000 15 H 4.215201 3.746947 1.073868 2.420471 0.000000 16 H 3.706449 2.544385 1.072467 3.040557 1.822344 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): 4.6935892 3.2763616 2.1930814 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 226.2346132155 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) = -231.684087006 A.U. after 8 cycles Convg = 0.8503D-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 Calling FoFJK, ICntrl= 2147 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 0.001431207 0.001200315 -0.000871326 2 6 -0.002179339 -0.000337126 -0.000198836 3 1 -0.000059111 -0.000083020 -0.000257771 4 1 0.000113435 0.000265006 -0.000200688 5 6 -0.006890383 -0.000696906 -0.000358861 6 1 -0.000104029 -0.000216819 0.000008730 7 1 -0.000798273 -0.000250227 -0.000020782 8 1 -0.000763351 0.000122041 0.000090117 9 6 -0.001433395 0.001196616 0.000881689 10 6 0.002166108 -0.000278327 0.000261367 11 1 0.000062509 -0.000083915 0.000257926 12 1 -0.000116131 0.000263735 0.000195199 13 6 0.006940210 -0.000787746 0.000239831 14 1 0.000106514 -0.000202236 -0.000016430 15 1 0.000818657 -0.000228090 0.000009946 16 1 0.000705372 0.000116698 -0.000020108 ------------------------------------------------------------------- Cartesian Forces: Max 0.006940210 RMS 0.001569489 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000055043 Magnitude of corrector gradient = 0.0106914351 Magnitude of analytic gradient = 0.0108737420 Magnitude of difference = 0.0020739856 Angle between gradients (degrees)= 10.9952 Pt 19 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746566 -1.198073 -0.236489 2 6 0 -1.466575 0.018514 0.287692 3 1 0 -1.226023 -2.104448 0.117537 4 1 0 -0.769160 -1.212384 -1.320225 5 6 0 -1.470963 1.183190 -0.325175 6 1 0 -1.929761 -0.079905 1.254046 7 1 0 -1.936180 2.050072 0.105130 8 1 0 -1.007091 1.321011 -1.281588 9 6 0 0.745699 -1.198589 0.236554 10 6 0 1.466479 0.017491 -0.287730 11 1 0 1.224514 -2.105309 -0.117457 12 1 0 0.768332 -1.212854 1.320283 13 6 0 1.471941 1.182081 0.325144 14 1 0 1.929234 -0.081118 -1.254281 15 1 0 1.937742 2.048710 -0.105145 16 1 0 1.008027 1.320101 1.281800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507734 0.000000 3 H 1.084771 2.143313 0.000000 4 H 1.084066 2.141703 1.752615 0.000000 5 C 2.490588 1.316091 3.326343 2.687271 0.000000 6 H 2.207249 1.076136 2.426042 3.042429 2.073607 7 H 3.475964 2.093103 4.214797 3.746623 1.073812 8 H 2.739687 2.090517 3.706649 2.544836 1.071866 9 C 1.565448 2.525492 2.173116 2.172222 3.301818 10 C 2.525429 2.988966 3.452019 2.752584 3.160509 11 H 2.173109 3.452062 2.461778 2.493733 4.257108 12 H 2.172251 2.752693 2.493790 3.055514 3.669196 13 C 3.301869 3.160723 4.257157 3.669228 3.013901 14 H 3.073011 3.730834 3.991415 2.926678 3.744737 15 H 4.214779 3.983138 5.225679 4.408908 3.523749 16 H 3.424179 2.967497 4.251356 4.042574 2.957449 6 7 8 9 10 6 H 0.000000 7 H 2.420093 0.000000 8 H 3.040284 1.821461 0.000000 9 C 3.073245 4.214682 3.424239 0.000000 10 C 3.731087 3.982939 2.967400 1.507730 0.000000 11 H 3.991583 5.225583 4.251462 1.084771 2.143321 12 H 2.927058 4.408817 4.042565 1.084059 2.141697 13 C 3.745270 3.523791 2.957447 2.490556 1.316022 14 H 4.602559 4.618592 3.254031 2.207281 1.076144 15 H 4.619089 3.879625 3.253553 3.476015 2.093150 16 H 3.254441 3.253577 3.260623 2.739554 2.090549 11 12 13 14 15 11 H 0.000000 12 H 1.752620 0.000000 13 C 3.326267 2.687207 0.000000 14 H 2.426180 3.042515 2.073493 0.000000 15 H 4.214822 3.746621 1.073855 2.420073 0.000000 16 H 3.706511 2.544562 1.072127 3.040352 1.821773 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): 4.6941503 3.2777640 2.1937101 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 226.2664476376 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) = -231.684087188 A.U. after 9 cycles Convg = 0.3349D-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 Calling FoFJK, ICntrl= 2147 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 -0.000287116 0.001150748 -0.001411815 2 6 -0.001772658 -0.000852122 -0.000089438 3 1 0.000198448 0.000141433 -0.000315704 4 1 0.000227372 0.000248614 0.000021616 5 6 -0.007312845 -0.000445428 -0.000049298 6 1 -0.000086914 -0.000174161 -0.000004664 7 1 -0.000883896 -0.000175411 0.000004586 8 1 -0.000399154 0.000105251 -0.000335047 9 6 0.000279234 0.001163274 0.001400555 10 6 0.001789426 -0.000914225 0.000025070 11 1 -0.000197660 0.000143097 0.000315198 12 1 -0.000227889 0.000249780 -0.000018559 13 6 0.007209130 -0.000343679 0.000261551 14 1 0.000095997 -0.000193167 0.000012476 15 1 0.000862689 -0.000204511 0.000011576 16 1 0.000505837 0.000100507 0.000171898 ------------------------------------------------------------------- Cartesian Forces: Max 0.007312845 RMS 0.001603068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000049158 Magnitude of corrector gradient = 0.0109391235 Magnitude of analytic gradient = 0.0111063835 Magnitude of difference = 0.0020590996 Angle between gradients (degrees)= 10.6835 Pt 19 Step number 6 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 = 0.31168 NET REACTION COORDINATE UP TO THIS POINT = 5.95737 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 6 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747675 -1.193388 -0.241632 2 6 0 -1.474090 0.015954 0.287017 3 1 0 -1.223028 -2.103696 0.104741 4 1 0 -0.761442 -1.200949 -1.324858 5 6 0 -1.498882 1.181152 -0.326488 6 1 0 -1.934690 -0.088836 1.253966 7 1 0 -1.977477 2.040963 0.103888 8 1 0 -1.033329 1.325133 -1.283799 9 6 0 0.746774 -1.193836 0.241689 10 6 0 1.473881 0.014927 -0.287238 11 1 0 1.221424 -2.104538 -0.104622 12 1 0 0.760691 -1.201231 1.324934 13 6 0 1.499918 1.180106 0.326676 14 1 0 1.933729 -0.090276 -1.254491 15 1 0 1.978687 2.039533 -0.104026 16 1 0 1.036197 1.324337 1.284028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506538 0.000000 3 H 1.083787 2.142236 0.000000 4 H 1.083340 2.141696 1.752646 0.000000 5 C 2.491978 1.317076 3.324497 2.686069 0.000000 6 H 2.205868 1.076162 2.426282 3.043623 2.073797 7 H 3.477474 2.094659 4.212766 3.745671 1.074036 8 H 2.740559 2.091813 3.704173 2.541004 1.074204 9 C 1.570662 2.529403 2.174102 2.174589 3.317584 10 C 2.529311 3.003381 3.451888 2.748032 3.193577 11 H 2.174009 3.451906 2.453401 2.497440 4.271421 12 H 2.174709 2.748282 2.497690 3.055861 3.675406 13 C 3.317849 3.193985 4.271656 3.675695 3.069108 14 H 3.071265 3.741759 3.983276 2.915904 3.776312 15 H 4.231284 4.021126 5.240316 4.415820 3.588843 16 H 3.442205 3.001239 4.271560 4.051526 3.006807 6 7 8 9 10 6 H 0.000000 7 H 2.420858 0.000000 8 H 3.041712 1.824693 0.000000 9 C 3.071804 4.231366 3.441088 0.000000 10 C 3.742249 4.021153 2.999312 1.506505 0.000000 11 H 3.983700 5.240384 4.270481 1.083790 2.142245 12 H 2.916768 4.415918 4.050495 1.083359 2.141677 13 C 3.777116 3.589287 3.005329 2.491997 1.317274 14 H 4.610534 4.656706 3.287503 2.205734 1.076153 15 H 4.657104 3.961624 3.312774 3.477327 2.094619 16 H 3.290005 3.314893 3.297980 2.740699 2.091650 11 12 13 14 15 11 H 0.000000 12 H 1.752675 0.000000 13 C 3.324524 2.685840 0.000000 14 H 2.426278 3.043628 2.074163 0.000000 15 H 4.212692 3.745396 1.073937 2.421090 0.000000 16 H 3.704030 2.540879 1.073481 3.041508 1.823866 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): 4.7127051 3.2132393 2.1699606 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 225.6973056320 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) = -231.685098701 A.U. after 10 cycles Convg = 0.5713D-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 Calling FoFJK, ICntrl= 2147 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 0.003113399 0.001326810 -0.000302928 2 6 -0.002401843 0.000652074 -0.000679083 3 1 -0.000359225 -0.000313361 -0.000201286 4 1 -0.000001253 0.000253302 -0.000391476 5 6 -0.005226192 -0.001342986 -0.000643245 6 1 -0.000076410 -0.000226835 0.000019380 7 1 -0.000557951 -0.000362655 -0.000051663 8 1 -0.001375705 0.000026083 0.000946917 9 6 -0.003107997 0.001295570 0.000328059 10 6 0.002377695 0.000844558 0.000856041 11 1 0.000368563 -0.000312936 0.000205940 12 1 -0.000011373 0.000249681 0.000376888 13 6 0.005505766 -0.001658704 0.000046361 14 1 0.000065089 -0.000177391 -0.000026735 15 1 0.000608081 -0.000302635 0.000008896 16 1 0.001079358 0.000049425 -0.000492066 ------------------------------------------------------------------- Cartesian Forces: Max 0.005505766 RMS 0.001482605 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744076 -1.193271 -0.240979 2 6 0 -1.474425 0.016526 0.286811 3 1 0 -1.224110 -2.103606 0.103402 4 1 0 -0.761100 -1.199951 -1.325187 5 6 0 -1.497970 1.180526 -0.326001 6 1 0 -1.934151 -0.089405 1.254126 7 1 0 -1.976243 2.039842 0.105197 8 1 0 -1.039504 1.325478 -1.282934 9 6 0 0.743191 -1.193766 0.241033 10 6 0 1.474302 0.015548 -0.286839 11 1 0 1.222649 -2.104440 -0.103312 12 1 0 0.760220 -1.200382 1.325208 13 6 0 1.499025 1.179361 0.325965 14 1 0 1.933550 -0.090491 -1.254366 15 1 0 1.977933 2.038425 -0.105193 16 1 0 1.039944 1.324617 1.283245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508504 0.000000 3 H 1.085238 2.142722 0.000000 4 H 1.084362 2.141772 1.752665 0.000000 5 C 2.492087 1.315670 3.323388 2.684775 0.000000 6 H 2.206839 1.076228 2.425970 3.043389 2.073591 7 H 3.477225 2.092513 4.211160 3.744172 1.073825 8 H 2.741723 2.089644 3.703326 2.541080 1.070945 9 C 1.563425 2.526802 2.171872 2.171629 3.313849 10 C 2.526766 3.004009 3.453191 2.748204 3.192665 11 H 2.171909 3.453246 2.455476 2.499268 4.271108 12 H 2.171611 2.748231 2.499238 3.055979 3.673505 13 C 3.313957 3.192981 4.271168 3.673635 3.067090 14 H 3.068022 3.741788 3.983338 2.914971 3.775272 15 H 4.227485 4.020015 5.239563 4.413362 3.587012 16 H 3.441766 3.004337 4.274423 4.052299 3.008563 6 7 8 9 10 6 H 0.000000 7 H 2.419815 0.000000 8 H 3.039566 1.820632 0.000000 9 C 3.068246 4.227291 3.441957 0.000000 10 C 3.742077 4.019666 3.004554 1.508513 0.000000 11 H 3.983515 5.239414 4.274715 1.085256 2.142746 12 H 2.915297 4.413129 4.052330 1.084329 2.141750 13 C 3.775970 3.587011 3.008993 2.492034 1.315524 14 H 4.609950 4.655449 3.293150 2.206895 1.076225 15 H 4.656158 3.959769 3.316670 3.477286 2.092528 16 H 3.293258 3.316132 3.302935 2.741628 2.089856 11 12 13 14 15 11 H 0.000000 12 H 1.752664 0.000000 13 C 3.323254 2.684678 0.000000 14 H 2.426169 3.043479 2.073351 0.000000 15 H 4.211150 3.744161 1.073890 2.419680 0.000000 16 H 3.703290 2.540793 1.071559 3.039824 1.821292 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): 4.7160820 3.2168365 2.1719357 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 225.8047878796 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) = -231.685108034 A.U. after 9 cycles Convg = 0.9217D-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 Calling FoFJK, ICntrl= 2147 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 -0.000873762 0.001031772 -0.001570972 2 6 -0.001245022 -0.001441299 0.000099653 3 1 0.000334330 0.000332864 -0.000364504 4 1 0.000297850 0.000220453 0.000184176 5 6 -0.007058153 -0.000060359 0.000550915 6 1 -0.000035547 -0.000079486 -0.000020881 7 1 -0.000717026 -0.000161507 0.000065620 8 1 0.000131611 0.000152558 -0.001052385 9 6 0.000866719 0.001048949 0.001531812 10 6 0.001263488 -0.001590252 -0.000202709 11 1 -0.000342051 0.000345017 0.000365567 12 1 -0.000294139 0.000222223 -0.000163577 13 6 0.006805593 0.000180130 -0.000077836 14 1 0.000058577 -0.000114393 0.000024676 15 1 0.000686215 -0.000201544 -0.000032693 16 1 0.000121315 0.000114873 0.000663138 ------------------------------------------------------------------- Cartesian Forces: Max 0.007058153 RMS 0.001558137 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000335437 Magnitude of corrector gradient = 0.0098840498 Magnitude of analytic gradient = 0.0107950888 Magnitude of difference = 0.0050708414 Angle between gradients (degrees)= 27.9454 Pt 20 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745105 -1.193163 -0.241467 2 6 0 -1.473867 0.016007 0.286901 3 1 0 -1.222811 -2.103555 0.103177 4 1 0 -0.759955 -1.199721 -1.325014 5 6 0 -1.498213 1.180845 -0.325995 6 1 0 -1.933807 -0.089250 1.254091 7 1 0 -1.976877 2.039936 0.105355 8 1 0 -1.036110 1.325900 -1.283780 9 6 0 0.744213 -1.193648 0.241514 10 6 0 1.473729 0.014980 -0.287018 11 1 0 1.221312 -2.104386 -0.103062 12 1 0 0.759071 -1.200102 1.325063 13 6 0 1.499168 1.179751 0.326077 14 1 0 1.933221 -0.090593 -1.254406 15 1 0 1.978229 2.038509 -0.105420 16 1 0 1.038255 1.324959 1.283931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507435 0.000000 3 H 1.084341 2.142271 0.000000 4 H 1.083669 2.141480 1.752394 0.000000 5 C 2.492033 1.316466 3.323751 2.685173 0.000000 6 H 2.206429 1.076141 2.426426 3.043495 2.073537 7 H 3.477136 2.093387 4.211548 3.744627 1.073881 8 H 2.741674 2.091529 3.704007 2.541008 1.073281 9 C 1.565676 2.526897 2.171693 2.171767 3.314930 10 C 2.526838 3.002950 3.451343 2.746321 3.192679 11 H 2.171700 3.451395 2.452809 2.497399 4.270627 12 H 2.171776 2.746400 2.497416 3.054562 3.672905 13 C 3.315055 3.192926 4.270709 3.673095 3.067490 14 H 3.068410 3.741022 3.981907 2.913476 3.775346 15 H 4.228328 4.020125 5.238975 4.412617 3.587463 16 H 3.442115 3.003029 4.273325 4.051440 3.007708 6 7 8 9 10 6 H 0.000000 7 H 2.419686 0.000000 8 H 3.041266 1.823345 0.000000 9 C 3.068681 4.228349 3.441540 0.000000 10 C 3.741281 4.020085 3.001889 1.507422 0.000000 11 H 3.982137 5.239013 4.272811 1.084343 2.142257 12 H 2.913867 4.412589 4.050855 1.083670 2.141487 13 C 3.775830 3.587690 3.006765 2.492014 1.316520 14 H 4.609389 4.655853 3.290021 2.206411 1.076159 15 H 4.656142 3.960719 3.313998 3.477067 2.093363 16 H 3.291509 3.315306 3.300929 2.741619 2.091307 11 12 13 14 15 11 H 0.000000 12 H 1.752409 0.000000 13 C 3.323691 2.685036 0.000000 14 H 2.426473 3.043567 2.073669 0.000000 15 H 4.211473 3.744493 1.073850 2.419766 0.000000 16 H 3.703737 2.540781 1.072852 3.041037 1.822911 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): 4.7149878 3.2167886 2.1718795 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 225.7848757438 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) = -231.685114102 A.U. after 9 cycles Convg = 0.4314D-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 Calling FoFJK, ICntrl= 2147 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 0.000704122 0.001227725 -0.001033439 2 6 -0.001821609 -0.000189799 -0.000412253 3 1 -0.000108769 -0.000093222 -0.000257428 4 1 0.000090314 0.000228150 -0.000246371 5 6 -0.005965008 -0.000782232 -0.000426106 6 1 -0.000079797 -0.000197147 0.000030897 7 1 -0.000634510 -0.000200420 -0.000020601 8 1 -0.000854808 0.000009817 0.000438312 9 6 -0.000696927 0.001222895 0.001032552 10 6 0.001821762 -0.000137898 0.000454138 11 1 0.000105541 -0.000095786 0.000259181 12 1 -0.000089906 0.000228205 0.000245714 13 6 0.006141516 -0.000900458 0.000121480 14 1 0.000060819 -0.000179584 -0.000023115 15 1 0.000650141 -0.000181913 0.000003476 16 1 0.000677118 0.000041668 -0.000166440 ------------------------------------------------------------------- Cartesian Forces: Max 0.006141516 RMS 0.001376238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000067078 Magnitude of corrector gradient = 0.0101260683 Magnitude of analytic gradient = 0.0095348586 Magnitude of difference = 0.0022374563 Angle between gradients (degrees)= 12.6084 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0003023917 Current lowest Hessian eigenvalue = 0.0003263773 Pt 20 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746464 -1.193388 -0.241652 2 6 0 -1.474080 0.016359 0.286723 3 1 0 -1.224873 -2.103497 0.103536 4 1 0 -0.761803 -1.200461 -1.325367 5 6 0 -1.498473 1.180790 -0.326376 6 1 0 -1.933816 -0.088763 1.254058 7 1 0 -1.975090 2.040620 0.104782 8 1 0 -1.035975 1.324843 -1.283477 9 6 0 0.745571 -1.193867 0.241697 10 6 0 1.473895 0.015338 -0.286876 11 1 0 1.223270 -2.104360 -0.103413 12 1 0 0.761007 -1.200775 1.325430 13 6 0 1.499597 1.179663 0.326479 14 1 0 1.932820 -0.089998 -1.254539 15 1 0 1.976493 2.039200 -0.104901 16 1 0 1.037624 1.324007 1.283930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507346 0.000000 3 H 1.084586 2.142300 0.000000 4 H 1.083847 2.141688 1.752619 0.000000 5 C 2.491870 1.316201 3.323585 2.685335 0.000000 6 H 2.206161 1.076171 2.425995 3.043505 2.073417 7 H 3.476830 2.093263 4.211476 3.744597 1.073485 8 H 2.740567 2.090358 3.703107 2.540490 1.072705 9 C 1.568373 2.528542 2.174664 2.174375 3.316238 10 C 2.528450 3.003261 3.453293 2.748632 3.192931 11 H 2.174588 3.453310 2.456874 2.500144 4.271979 12 H 2.174459 2.748807 2.500330 3.057070 3.674992 13 C 3.316464 3.193370 4.272186 3.675257 3.068329 14 H 3.069524 3.740825 3.983663 2.915328 3.774938 15 H 4.228809 4.018919 5.239668 4.413978 3.586266 16 H 3.442041 3.002170 4.273173 4.052075 3.007555 6 7 8 9 10 6 H 0.000000 7 H 2.420084 0.000000 8 H 3.040309 1.822508 0.000000 9 C 3.070056 4.228788 3.441506 0.000000 10 C 3.741364 4.018789 3.001244 1.507323 0.000000 11 H 3.984037 5.239629 4.272725 1.084571 2.142333 12 H 2.916117 4.413938 4.051455 1.083866 2.141651 13 C 3.775927 3.586621 3.007018 2.491864 1.316251 14 H 4.609114 4.653929 3.288823 2.206085 1.076141 15 H 4.654622 3.957143 3.312749 3.476783 2.093260 16 H 3.290329 3.313664 3.300211 2.740664 2.090546 11 12 13 14 15 11 H 0.000000 12 H 1.752640 0.000000 13 C 3.323548 2.685126 0.000000 14 H 2.426151 3.043553 2.073485 0.000000 15 H 4.211465 3.744421 1.073463 2.420136 0.000000 16 H 3.703092 2.540229 1.072832 3.040496 1.822589 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): 4.7142621 3.2148924 2.1709433 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 225.7466234643 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) = -231.685108510 A.U. after 8 cycles Convg = 0.6569D-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 Calling FoFJK, ICntrl= 2147 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 0.001567730 0.001085148 -0.000751334 2 6 -0.001943711 -0.000527439 -0.000155759 3 1 0.000109480 0.000031965 -0.000263122 4 1 0.000214389 0.000252627 -0.000091986 5 6 -0.005727284 -0.000743689 -0.000337369 6 1 -0.000054354 -0.000173592 0.000030267 7 1 -0.000854822 -0.000031150 0.000103474 8 1 -0.000729674 0.000111600 -0.000003171 9 6 -0.001583576 0.001088957 0.000775173 10 6 0.001932416 -0.000476240 0.000220521 11 1 -0.000094498 0.000027542 0.000259977 12 1 -0.000221604 0.000248514 0.000077137 13 6 0.005665786 -0.000794516 0.000360505 14 1 0.000074292 -0.000166625 -0.000045316 15 1 0.000869492 -0.000018407 -0.000102695 16 1 0.000775937 0.000085303 -0.000076302 ------------------------------------------------------------------- Cartesian Forces: Max 0.005727284 RMS 0.001338911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000031746 Magnitude of corrector gradient = 0.0093672608 Magnitude of analytic gradient = 0.0092762441 Magnitude of difference = 0.0013134280 Angle between gradients (degrees)= 8.0603 Pt 20 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744136 -1.193205 -0.240948 2 6 0 -1.474185 0.016292 0.286907 3 1 0 -1.222907 -2.103357 0.103895 4 1 0 -0.760516 -1.200177 -1.324867 5 6 0 -1.498024 1.180641 -0.326087 6 1 0 -1.933310 -0.088981 1.254474 7 1 0 -1.975626 2.040356 0.105346 8 1 0 -1.038027 1.325353 -1.283452 9 6 0 0.743254 -1.193697 0.241000 10 6 0 1.474068 0.015300 -0.286950 11 1 0 1.221516 -2.104179 -0.103773 12 1 0 0.759562 -1.200616 1.324885 13 6 0 1.498991 1.179494 0.326079 14 1 0 1.932806 -0.090166 -1.254712 15 1 0 1.977135 2.038944 -0.105387 16 1 0 1.039362 1.324374 1.283672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508140 0.000000 3 H 1.084674 2.142323 0.000000 4 H 1.084065 2.141713 1.752399 0.000000 5 C 2.492135 1.316069 3.323434 2.685101 0.000000 6 H 2.206748 1.076134 2.426152 3.043551 2.073545 7 H 3.477413 2.093142 4.211526 3.744737 1.073941 8 H 2.741591 2.090431 3.703373 2.541068 1.071955 9 C 1.563522 2.526503 2.170730 2.171015 3.313969 10 C 2.526466 3.003583 3.451832 2.747366 3.192629 11 H 2.170824 3.451932 2.453228 2.497347 4.270288 12 H 2.170943 2.747342 2.497187 3.054803 3.673253 13 C 3.314037 3.192860 4.270271 3.673395 3.067152 14 H 3.067642 3.741058 3.982120 2.913937 3.774638 15 H 4.227349 4.019530 5.238581 4.412909 3.586380 16 H 3.441444 3.003754 4.273065 4.051838 3.008374 6 7 8 9 10 6 H 0.000000 7 H 2.419993 0.000000 8 H 3.040221 1.821835 0.000000 9 C 3.067820 4.227270 3.441298 0.000000 10 C 3.741269 4.019346 3.003311 1.508143 0.000000 11 H 3.982309 5.238571 4.273039 1.084703 2.142319 12 H 2.914146 4.412758 4.051576 1.084029 2.141724 13 C 3.775135 3.586471 3.008043 2.492071 1.315969 14 H 4.608999 4.654539 3.290953 2.206801 1.076163 15 H 4.654983 3.958375 3.314853 3.477415 2.093126 16 H 3.291688 3.315304 3.302373 2.741446 2.090334 11 12 13 14 15 11 H 0.000000 12 H 1.752396 0.000000 13 C 3.323294 2.685013 0.000000 14 H 2.426281 3.043668 2.073435 0.000000 15 H 4.211465 3.744717 1.073982 2.419923 0.000000 16 H 3.703129 2.540780 1.072023 3.040158 1.821952 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): 4.7156151 3.2174974 2.1722418 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 225.8101851325 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) = -231.685107159 A.U. after 9 cycles Convg = 0.3721D-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 Calling FoFJK, ICntrl= 2147 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 -0.000528740 0.001221478 -0.001478805 2 6 -0.001383137 -0.000790727 -0.000160980 3 1 0.000059822 0.000032942 -0.000304810 4 1 0.000185955 0.000230431 -0.000011395 5 6 -0.006557618 -0.000379300 0.000182006 6 1 -0.000096396 -0.000154448 0.000026208 7 1 -0.000693764 -0.000258311 -0.000003011 8 1 -0.000309396 0.000092463 -0.000416764 9 6 0.000541516 0.001223416 0.001437732 10 6 0.001398444 -0.000895620 0.000078515 11 1 -0.000079961 0.000045954 0.000308026 12 1 -0.000176965 0.000235188 0.000035890 13 6 0.006545017 -0.000253306 -0.000074151 14 1 0.000086771 -0.000168220 -0.000009564 15 1 0.000676324 -0.000283207 0.000016958 16 1 0.000332126 0.000101267 0.000374146 ------------------------------------------------------------------- Cartesian Forces: Max 0.006557618 RMS 0.001452733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000087726 Magnitude of corrector gradient = 0.0092858905 Magnitude of analytic gradient = 0.0100648316 Magnitude of difference = 0.0025150093 Angle between gradients (degrees)= 14.2090 Pt 20 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745952 -1.193209 -0.241489 2 6 0 -1.473883 0.016123 0.286803 3 1 0 -1.223607 -2.103534 0.103656 4 1 0 -0.760823 -1.200321 -1.325064 5 6 0 -1.498193 1.180820 -0.326249 6 1 0 -1.933707 -0.088793 1.254155 7 1 0 -1.976274 2.040374 0.104820 8 1 0 -1.035876 1.325148 -1.283880 9 6 0 0.745065 -1.193685 0.241535 10 6 0 1.473701 0.015091 -0.286968 11 1 0 1.222013 -2.104385 -0.103525 12 1 0 0.760011 -1.200629 1.325138 13 6 0 1.499249 1.179722 0.326371 14 1 0 1.932778 -0.090091 -1.254626 15 1 0 1.977534 2.038963 -0.104967 16 1 0 1.038041 1.324268 1.284272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507136 0.000000 3 H 1.084422 2.142225 0.000000 4 H 1.083701 2.141567 1.752485 0.000000 5 C 2.491800 1.316413 3.323733 2.685365 0.000000 6 H 2.206229 1.076204 2.426328 3.043604 2.073467 7 H 3.477022 2.093587 4.211708 3.744863 1.073878 8 H 2.740941 2.091039 3.703560 2.540737 1.073138 9 C 1.567304 2.527729 2.173133 2.173010 3.315548 10 C 2.527630 3.002909 3.452047 2.747356 3.192589 11 H 2.173054 3.452067 2.454381 2.498225 4.271031 12 H 2.173086 2.747528 2.498399 3.055570 3.673945 13 C 3.315749 3.192967 4.271220 3.674203 3.067666 14 H 3.069024 3.740671 3.982668 2.914285 3.774740 15 H 4.228824 4.019657 5.239381 4.413638 3.586929 16 H 3.442131 3.002657 4.273024 4.051925 3.007796 6 7 8 9 10 6 H 0.000000 7 H 2.419945 0.000000 8 H 3.040880 1.823290 0.000000 9 C 3.069529 4.228891 3.441389 0.000000 10 C 3.741160 4.019652 3.001343 1.507105 0.000000 11 H 3.983023 5.239416 4.272353 1.084398 2.142236 12 H 2.915020 4.413676 4.051141 1.083729 2.141545 13 C 3.775593 3.587349 3.006812 2.491797 1.316512 14 H 4.609088 4.654854 3.288870 2.206145 1.076187 15 H 4.655359 3.959371 3.313610 3.476932 2.093568 16 H 3.290735 3.315119 3.300991 2.741026 2.091062 11 12 13 14 15 11 H 0.000000 12 H 1.752512 0.000000 13 C 3.323707 2.685159 0.000000 14 H 2.426437 3.043659 2.073627 0.000000 15 H 4.211667 3.744665 1.073827 2.420040 0.000000 16 H 3.703442 2.540487 1.072931 3.040884 1.823026 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): 4.7146702 3.2160504 2.1715505 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 225.7669753368 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) = -231.685107441 A.U. after 9 cycles Convg = 0.4037D-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 Calling FoFJK, ICntrl= 2147 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 0.001337253 0.001075415 -0.000866052 2 6 -0.001968810 -0.000169337 -0.000258931 3 1 -0.000038667 -0.000040285 -0.000257695 4 1 0.000113850 0.000256377 -0.000205908 5 6 -0.005894322 -0.000751707 -0.000412903 6 1 -0.000056759 -0.000204796 -0.000003933 7 1 -0.000645849 -0.000227661 -0.000008099 8 1 -0.000842932 0.000069416 0.000318134 9 6 -0.001349199 0.001073883 0.000900074 10 6 0.001954541 -0.000066466 0.000353289 11 1 0.000054738 -0.000052300 0.000254660 12 1 -0.000119765 0.000252078 0.000185214 13 6 0.005973292 -0.000901810 0.000205701 14 1 0.000059150 -0.000184709 -0.000007659 15 1 0.000674196 -0.000197128 -0.000006923 16 1 0.000749284 0.000069030 -0.000188970 ------------------------------------------------------------------- Cartesian Forces: Max 0.005973292 RMS 0.001371218 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000064266 Magnitude of corrector gradient = 0.0098098235 Magnitude of analytic gradient = 0.0095000759 Magnitude of difference = 0.0022645363 Angle between gradients (degrees)= 13.3441 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0004366204 Current lowest Hessian eigenvalue = 0.0000377397 Pt 20 Step number 6 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 = 0.30932 NET REACTION COORDINATE UP TO THIS POINT = 6.26670 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 6 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740387 -1.188193 -0.245763 2 6 0 -1.481678 0.014190 0.286019 3 1 0 -1.220601 -2.102512 0.088406 4 1 0 -0.751642 -1.186748 -1.330329 5 6 0 -1.524957 1.177898 -0.326631 6 1 0 -1.936511 -0.098916 1.254959 7 1 0 -2.014182 2.029861 0.106676 8 1 0 -1.071738 1.330205 -1.285015 9 6 0 0.739511 -1.188723 0.245799 10 6 0 1.481648 0.013217 -0.285910 11 1 0 1.219418 -2.103322 -0.088249 12 1 0 0.750472 -1.187292 1.330280 13 6 0 1.525895 1.176639 0.326461 14 1 0 1.936375 -0.099901 -1.254946 15 1 0 2.015927 2.028415 -0.106677 16 1 0 1.071724 1.329138 1.285314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509314 0.000000 3 H 1.085474 2.141877 0.000000 4 H 1.084625 2.141911 1.752528 0.000000 5 C 2.494088 1.315838 3.320538 2.682718 0.000000 6 H 2.206674 1.076343 2.426473 3.044834 2.073899 7 H 3.478885 2.092524 4.207922 3.742401 1.073749 8 H 2.744479 2.089998 3.700268 2.537630 1.071030 9 C 1.559401 2.526321 2.168368 2.169728 3.325115 10 C 2.526349 3.018013 3.452329 2.741954 3.224564 11 H 2.168665 3.452514 2.446406 2.503588 4.284253 12 H 2.169464 2.741629 2.503000 3.055354 3.676555 13 C 3.325042 3.224658 4.284010 3.676646 3.119973 14 H 3.060700 3.751089 3.972599 2.900406 3.804650 15 H 4.238299 4.055188 5.251450 4.415206 3.648235 16 H 3.459032 3.040977 4.296925 4.061519 3.060065 6 7 8 9 10 6 H 0.000000 7 H 2.419975 0.000000 8 H 3.040014 1.820583 0.000000 9 C 3.060585 4.238097 3.459626 0.000000 10 C 3.751089 4.054849 3.041783 1.509352 0.000000 11 H 3.972625 5.251416 4.297761 1.085536 2.141862 12 H 2.900020 4.414815 4.061773 1.084538 2.141942 13 C 3.804919 3.648073 3.060740 2.493962 1.315487 14 H 4.615070 4.690075 3.330893 2.206864 1.076384 15 H 4.690561 4.035753 3.377817 3.479003 2.092511 16 H 3.330126 3.376836 3.346792 2.744191 2.090079 11 12 13 14 15 11 H 0.000000 12 H 1.752497 0.000000 13 C 3.320249 2.682742 0.000000 14 H 2.426706 3.045025 2.073377 0.000000 15 H 4.207852 3.742592 1.073900 2.419624 0.000000 16 H 3.700036 2.537251 1.071880 3.040180 1.821578 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): 4.7383793 3.1595933 2.1514693 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 225.3797940354 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) = -231.685996635 A.U. after 10 cycles Convg = 0.4200D-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 Calling FoFJK, ICntrl= 2147 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 -0.002286254 0.001040995 -0.001909922 2 6 -0.000796442 -0.001265726 -0.000098026 3 1 0.000297639 0.000385791 -0.000404890 4 1 0.000344621 0.000194396 0.000316217 5 6 -0.006322544 -0.000302701 0.000856180 6 1 0.000002792 -0.000022294 -0.000062433 7 1 -0.000673819 -0.000141554 0.000110132 8 1 0.000242980 0.000087704 -0.001119966 9 6 0.002313759 0.001072259 0.001811087 10 6 0.000828087 -0.001626605 -0.000185973 11 1 -0.000350565 0.000413952 0.000406231 12 1 -0.000315092 0.000206455 -0.000254788 13 6 0.006027378 0.000217861 -0.000076563 14 1 -0.000003737 -0.000088994 0.000087639 15 1 0.000604257 -0.000231386 -0.000046233 16 1 0.000086939 0.000059847 0.000571309 ------------------------------------------------------------------- Cartesian Forces: Max 0.006322544 RMS 0.001489164 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744133 -1.188105 -0.246828 2 6 0 -1.481264 0.013736 0.285920 3 1 0 -1.221127 -2.102507 0.088011 4 1 0 -0.750983 -1.186818 -1.330235 5 6 0 -1.525365 1.178156 -0.326669 6 1 0 -1.936635 -0.098239 1.254592 7 1 0 -2.014513 2.030095 0.106752 8 1 0 -1.067188 1.329869 -1.285899 9 6 0 0.743245 -1.188586 0.246867 10 6 0 1.481111 0.012653 -0.286091 11 1 0 1.219456 -2.103351 -0.087896 12 1 0 0.750196 -1.187132 1.330338 13 6 0 1.526332 1.177095 0.326811 14 1 0 1.935918 -0.099681 -1.254988 15 1 0 2.015699 2.028688 -0.106839 16 1 0 1.069770 1.328874 1.286137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507184 0.000000 3 H 1.084330 2.141337 0.000000 4 H 1.083429 2.141634 1.752411 0.000000 5 C 2.493169 1.316467 3.320734 2.683266 0.000000 6 H 2.205478 1.076210 2.426923 3.045013 2.073335 7 H 3.477887 2.093361 4.208113 3.742990 1.073741 8 H 2.743032 2.091478 3.700342 2.536862 1.073808 9 C 1.567172 2.528940 2.172383 2.172550 3.328213 10 C 2.528848 3.017094 3.451948 2.740659 3.224739 11 H 2.172237 3.451910 2.446915 2.503212 4.284781 12 H 2.172665 2.740859 2.503479 3.054863 3.676743 13 C 3.328400 3.225013 4.285015 3.676963 3.120880 14 H 3.063287 3.750252 3.972644 2.899478 3.804619 15 H 4.240758 4.055002 5.251837 4.414829 3.648406 16 H 3.460550 3.039374 4.296288 4.060696 3.059180 6 7 8 9 10 6 H 0.000000 7 H 2.419382 0.000000 8 H 3.041303 1.824067 0.000000 9 C 3.063677 4.240845 3.459718 0.000000 10 C 3.750598 4.055094 3.037844 1.507138 0.000000 11 H 3.972865 5.251840 4.295457 1.084269 2.141313 12 H 2.900084 4.414899 4.059911 1.083494 2.141627 13 C 3.805180 3.648783 3.057862 2.493203 1.316670 14 H 4.614614 4.690010 3.326141 2.205392 1.076211 15 H 4.690230 4.035869 3.373829 3.477801 2.093397 16 H 3.328080 3.375717 3.343943 2.743046 2.091301 11 12 13 14 15 11 H 0.000000 12 H 1.752441 0.000000 13 C 3.320765 2.683100 0.000000 14 H 2.426957 3.045062 2.073646 0.000000 15 H 4.208101 3.742790 1.073659 2.419621 0.000000 16 H 3.700073 2.536605 1.073216 3.041101 1.823432 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): 4.7370700 3.1569295 2.1502544 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 225.3088177255 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) = -231.686008422 A.U. after 9 cycles Convg = 0.7910D-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 Calling FoFJK, ICntrl= 2147 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 0.001853932 0.001077149 -0.000551090 2 6 -0.001821676 -0.000018528 -0.000436895 3 1 -0.000145152 -0.000124032 -0.000245884 4 1 0.000005231 0.000243256 -0.000399380 5 6 -0.004820842 -0.000820734 -0.000551257 6 1 -0.000028744 -0.000191982 0.000040581 7 1 -0.000575069 -0.000142487 0.000008915 8 1 -0.000994675 -0.000009439 0.000616195 9 6 -0.001874862 0.001077291 0.000622213 10 6 0.001817049 0.000202883 0.000581619 11 1 0.000177303 -0.000158662 0.000238844 12 1 -0.000014107 0.000236875 0.000353881 13 6 0.005047111 -0.001150424 0.000056925 14 1 0.000010865 -0.000155347 -0.000045025 15 1 0.000615709 -0.000096817 -0.000044389 16 1 0.000747927 0.000030996 -0.000245257 ------------------------------------------------------------------- Cartesian Forces: Max 0.005047111 RMS 0.001221170 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000258108 Magnitude of corrector gradient = 0.0089131360 Magnitude of analytic gradient = 0.0084605159 Magnitude of difference = 0.0043516110 Angle between gradients (degrees)= 28.8601 Pt 21 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742669 -1.188081 -0.246628 2 6 0 -1.481456 0.013966 0.285814 3 1 0 -1.221811 -2.102544 0.087109 4 1 0 -0.751579 -1.186109 -1.330819 5 6 0 -1.524838 1.177933 -0.326549 6 1 0 -1.936119 -0.098538 1.254805 7 1 0 -2.014139 2.029842 0.106949 8 1 0 -1.070475 1.329541 -1.285478 9 6 0 0.741787 -1.188578 0.246674 10 6 0 1.481351 0.012955 -0.285850 11 1 0 1.220344 -2.103400 -0.086992 12 1 0 0.750703 -1.186532 1.330846 13 6 0 1.525864 1.176762 0.326529 14 1 0 1.935491 -0.099707 -1.255056 15 1 0 2.015709 2.028406 -0.106992 16 1 0 1.071284 1.328659 1.285815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508051 0.000000 3 H 1.084989 2.141615 0.000000 4 H 1.084229 2.141589 1.752567 0.000000 5 C 2.493230 1.315937 3.320312 2.682384 0.000000 6 H 2.205840 1.076252 2.426889 3.044897 2.073453 7 H 3.478028 2.092725 4.207706 3.742135 1.073817 8 H 2.743189 2.090120 3.699474 2.536187 1.071903 9 C 1.564275 2.527934 2.171754 2.172241 3.326641 10 C 2.527903 3.017454 3.452756 2.741477 3.224283 11 H 2.171799 3.452817 2.448353 2.505395 4.284921 12 H 2.172231 2.741500 2.505349 3.056356 3.676376 13 C 3.326745 3.224551 4.284961 3.676508 3.119822 14 H 3.061703 3.750031 3.972571 2.899372 3.803730 15 H 4.239568 4.054927 5.252044 4.414606 3.647873 16 H 3.460172 3.040544 4.297481 4.061239 3.059785 6 7 8 9 10 6 H 0.000000 7 H 2.419434 0.000000 8 H 3.040030 1.822025 0.000000 9 C 3.061975 4.239442 3.460160 0.000000 10 C 3.750353 4.054698 3.040473 1.508051 0.000000 11 H 3.972801 5.251969 4.297592 1.085011 2.141641 12 H 2.899746 4.414446 4.061091 1.084210 2.141569 13 C 3.804393 3.647955 3.059883 2.493188 1.315840 14 H 4.613975 4.689308 3.328589 2.205847 1.076241 15 H 4.689917 4.035523 3.376652 3.478066 2.092743 16 H 3.329013 3.376569 3.346444 2.743149 2.090302 11 12 13 14 15 11 H 0.000000 12 H 1.752562 0.000000 13 C 3.320211 2.682291 0.000000 14 H 2.427055 3.044962 2.073301 0.000000 15 H 4.207711 3.742117 1.073865 2.419370 0.000000 16 H 3.699439 2.535939 1.072355 3.040248 1.822497 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): 4.7383393 3.1582872 2.1510407 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 225.3474416642 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) = -231.686011222 A.U. after 9 cycles Convg = 0.4744D-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 Calling FoFJK, ICntrl= 2147 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 0.000124731 0.000949423 -0.001267645 2 6 -0.001271799 -0.000836032 -0.000067957 3 1 0.000177450 0.000178358 -0.000296676 4 1 0.000249280 0.000201621 0.000101519 5 6 -0.005911149 -0.000358947 0.000323469 6 1 -0.000021836 -0.000103979 0.000008414 7 1 -0.000562687 -0.000159676 0.000043846 8 1 -0.000158622 0.000125992 -0.000566729 9 6 -0.000122308 0.000953734 0.001249105 10 6 0.001271307 -0.000933767 0.000001521 11 1 -0.000186560 0.000192200 0.000296198 12 1 -0.000247901 0.000203757 -0.000089617 13 6 0.005740867 -0.000191536 0.000016539 14 1 0.000042402 -0.000125126 -0.000010632 15 1 0.000541571 -0.000189135 -0.000020194 16 1 0.000335252 0.000093113 0.000278840 ------------------------------------------------------------------- Cartesian Forces: Max 0.005911149 RMS 0.001289266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000076289 Magnitude of corrector gradient = 0.0086637827 Magnitude of analytic gradient = 0.0089322978 Magnitude of difference = 0.0024606770 Angle between gradients (degrees)= 15.9827 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0002647580 Current lowest Hessian eigenvalue = 0.0002154765 Pt 21 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741805 -1.188095 -0.246256 2 6 0 -1.481154 0.013867 0.286077 3 1 0 -1.220262 -2.102262 0.087959 4 1 0 -0.750677 -1.186507 -1.330104 5 6 0 -1.525239 1.177983 -0.326592 6 1 0 -1.935589 -0.098284 1.255134 7 1 0 -2.013234 2.030225 0.107156 8 1 0 -1.068370 1.329777 -1.285693 9 6 0 0.740941 -1.188595 0.246306 10 6 0 1.481117 0.012834 -0.286081 11 1 0 1.218877 -2.103079 -0.087841 12 1 0 0.749700 -1.186978 1.330131 13 6 0 1.526069 1.176876 0.326550 14 1 0 1.935466 -0.099617 -1.255187 15 1 0 2.014648 2.028790 -0.107213 16 1 0 1.069808 1.328843 1.285719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508220 0.000000 3 H 1.084584 2.141336 0.000000 4 H 1.083885 2.141620 1.752147 0.000000 5 C 2.493701 1.316234 3.320372 2.682870 0.000000 6 H 2.206123 1.076178 2.426915 3.044946 2.073427 7 H 3.478363 2.093040 4.207924 3.742610 1.073589 8 H 2.743492 2.091045 3.699849 2.536649 1.073147 9 C 1.562419 2.526896 2.169372 2.170253 3.326330 10 C 2.526895 3.017020 3.451229 2.740311 3.224498 11 H 2.169462 3.451296 2.445466 2.502492 4.283987 12 H 2.170158 2.740217 2.502296 3.054174 3.676019 13 C 3.326326 3.224534 4.283925 3.676093 3.120429 14 H 3.061128 3.749888 3.971555 2.898674 3.804080 15 H 4.238598 4.054037 5.250555 4.413686 3.647301 16 H 3.458882 3.039054 4.295525 4.060010 3.058852 6 7 8 9 10 6 H 0.000000 7 H 2.419593 0.000000 8 H 3.040925 1.823026 0.000000 9 C 3.061098 4.238589 3.458732 0.000000 10 C 3.749875 4.054009 3.038659 1.508220 0.000000 11 H 3.971579 5.250596 4.295445 1.084600 2.141298 12 H 2.898561 4.413600 4.059799 1.083862 2.141649 13 C 3.804127 3.647328 3.058402 2.493656 1.316181 14 H 4.613759 4.688756 3.326729 2.206184 1.076218 15 H 4.688795 4.033583 3.373786 3.478343 2.093019 16 H 3.327166 3.374328 3.344243 2.743361 2.090840 11 12 13 14 15 11 H 0.000000 12 H 1.752145 0.000000 13 C 3.320270 2.682859 0.000000 14 H 2.426944 3.045039 2.073386 0.000000 15 H 4.207846 3.742621 1.073600 2.419551 0.000000 16 H 3.699592 2.536493 1.072975 3.040734 1.822885 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): 4.7379511 3.1594313 2.1514845 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 225.3681525401 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) = -231.686008039 A.U. after 8 cycles Convg = 0.7225D-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 Calling FoFJK, ICntrl= 2147 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 -0.000429454 0.001227942 -0.001318642 2 6 -0.001349253 -0.000455718 -0.000348083 3 1 -0.000050162 -0.000057779 -0.000269591 4 1 0.000132836 0.000216637 -0.000151026 5 6 -0.005076011 -0.000696453 -0.000278543 6 1 -0.000066249 -0.000164651 0.000048133 7 1 -0.000727957 -0.000076817 0.000055921 8 1 -0.000704117 0.000004179 0.000195936 9 6 0.000445825 0.001225373 0.001289199 10 6 0.001360198 -0.000507851 0.000289886 11 1 0.000032243 -0.000055202 0.000272372 12 1 -0.000121411 0.000221425 0.000168809 13 6 0.005165109 -0.000661782 0.000222104 14 1 0.000040280 -0.000168624 -0.000028864 15 1 0.000722464 -0.000083854 -0.000057786 16 1 0.000625661 0.000033174 -0.000089824 ------------------------------------------------------------------- Cartesian Forces: Max 0.005165109 RMS 0.001181773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000023736 Magnitude of corrector gradient = 0.0083760996 Magnitude of analytic gradient = 0.0081875662 Magnitude of difference = 0.0010624387 Angle between gradients (degrees)= 7.2388 Pt 21 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744035 -1.188094 -0.246823 2 6 0 -1.481360 0.013893 0.285816 3 1 0 -1.222129 -2.102361 0.087740 4 1 0 -0.751660 -1.186854 -1.330540 5 6 0 -1.525123 1.178013 -0.326710 6 1 0 -1.936116 -0.098006 1.254839 7 1 0 -2.013165 2.030495 0.106830 8 1 0 -1.068544 1.329052 -1.285731 9 6 0 0.743143 -1.188588 0.246861 10 6 0 1.481220 0.012820 -0.285949 11 1 0 1.220437 -2.103238 -0.087659 12 1 0 0.750930 -1.187200 1.330624 13 6 0 1.526158 1.176918 0.326804 14 1 0 1.935367 -0.099360 -1.255187 15 1 0 2.014595 2.029069 -0.106859 16 1 0 1.070074 1.328207 1.286019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507357 0.000000 3 H 1.084615 2.141253 0.000000 4 H 1.083744 2.141695 1.752430 0.000000 5 C 2.492979 1.316161 3.320305 2.683005 0.000000 6 H 2.205525 1.076257 2.426795 3.045112 2.073267 7 H 3.477798 2.093212 4.207921 3.742828 1.073717 8 H 2.742381 2.090411 3.699270 2.536179 1.072846 9 C 1.566978 2.529010 2.173152 2.173162 3.327885 10 C 2.528930 3.017250 3.452786 2.741559 3.224506 11 H 2.173010 3.452743 2.448856 2.504732 4.285074 12 H 2.173306 2.741782 2.505043 3.056071 3.677147 13 C 3.328079 3.224821 4.285312 3.677317 3.120481 14 H 3.062896 3.749872 3.973064 2.899730 3.803780 15 H 4.240255 4.054235 5.251948 4.414942 3.647222 16 H 3.460111 3.039349 4.296378 4.060865 3.059167 6 7 8 9 10 6 H 0.000000 7 H 2.419582 0.000000 8 H 3.040340 1.823063 0.000000 9 C 3.063302 4.240205 3.459705 0.000000 10 C 3.750266 4.054136 3.038639 1.507324 0.000000 11 H 3.973297 5.251834 4.295978 1.084573 2.141268 12 H 2.900397 4.414913 4.060458 1.083792 2.141654 13 C 3.804474 3.647437 3.058740 2.493015 1.316286 14 H 4.613958 4.688526 3.326375 2.205440 1.076223 15 H 4.689007 4.033425 3.374241 3.477790 2.093279 16 H 3.327497 3.374917 3.344785 2.742443 2.090542 11 12 13 14 15 11 H 0.000000 12 H 1.752453 0.000000 13 C 3.320342 2.682851 0.000000 14 H 2.426886 3.045112 2.073411 0.000000 15 H 4.207970 3.742672 1.073682 2.419740 0.000000 16 H 3.699245 2.535964 1.072845 3.040462 1.823030 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): 4.7375658 3.1572174 2.1504859 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 225.3190728327 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) = -231.686006133 A.U. after 8 cycles Convg = 0.7880D-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 Calling FoFJK, ICntrl= 2147 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 0.001503280 0.000932828 -0.000730684 2 6 -0.001664684 -0.000370788 -0.000152888 3 1 0.000051759 -0.000007254 -0.000253919 4 1 0.000118633 0.000254564 -0.000193587 5 6 -0.005182687 -0.000579309 -0.000173168 6 1 -0.000008624 -0.000171212 0.000014832 7 1 -0.000634046 -0.000151789 0.000036542 8 1 -0.000619181 0.000102873 -0.000009552 9 6 -0.001530401 0.000939629 0.000784886 10 6 0.001659531 -0.000229076 0.000256610 11 1 -0.000022026 -0.000025912 0.000247926 12 1 -0.000132104 0.000247426 0.000157874 13 6 0.005165330 -0.000739629 0.000083224 14 1 0.000026941 -0.000159038 -0.000033012 15 1 0.000649752 -0.000134737 -0.000046457 16 1 0.000618527 0.000091425 0.000011373 ------------------------------------------------------------------- Cartesian Forces: Max 0.005182687 RMS 0.001206150 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000061127 Magnitude of corrector gradient = 0.0081297743 Magnitude of analytic gradient = 0.0083564544 Magnitude of difference = 0.0019990496 Angle between gradients (degrees)= 13.8402 Pt 21 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741890 -1.188020 -0.246260 2 6 0 -1.481378 0.013897 0.285955 3 1 0 -1.220642 -2.102379 0.087708 4 1 0 -0.751118 -1.186293 -1.330405 5 6 0 -1.524783 1.177908 -0.326572 6 1 0 -1.935559 -0.098267 1.255171 7 1 0 -2.013676 2.030129 0.107045 8 1 0 -1.070054 1.329525 -1.285768 9 6 0 0.741013 -1.188525 0.246303 10 6 0 1.481344 0.012885 -0.285936 11 1 0 1.219300 -2.103211 -0.087596 12 1 0 0.750123 -1.186791 1.330399 13 6 0 1.525667 1.176750 0.326505 14 1 0 1.935397 -0.099536 -1.255216 15 1 0 2.015251 2.028666 -0.107054 16 1 0 1.071009 1.328611 1.285840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508211 0.000000 3 H 1.084800 2.141474 0.000000 4 H 1.084187 2.141578 1.752345 0.000000 5 C 2.493389 1.316053 3.320303 2.682477 0.000000 6 H 2.206060 1.076216 2.427043 3.044980 2.073468 7 H 3.478325 2.092974 4.207956 3.742417 1.073927 8 H 2.743411 2.090545 3.699605 2.536346 1.072298 9 C 1.562568 2.527135 2.169879 2.170823 3.325962 10 C 2.527155 3.017413 3.451765 2.740954 3.224241 11 H 2.170026 3.451861 2.446232 2.503570 4.284022 12 H 2.170704 2.740823 2.503297 3.055095 3.675943 13 C 3.325961 3.224313 4.283916 3.676014 3.119577 14 H 3.061152 3.749990 3.971827 2.898975 3.803563 15 H 4.238900 4.054647 5.251140 4.414221 3.647440 16 H 3.459388 3.040217 4.296380 4.060742 3.059529 6 7 8 9 10 6 H 0.000000 7 H 2.419579 0.000000 8 H 3.040405 1.822415 0.000000 9 C 3.061129 4.238801 3.459448 0.000000 10 C 3.750012 4.054487 3.040203 1.508228 0.000000 11 H 3.971896 5.251144 4.296560 1.084849 2.141463 12 H 2.898867 4.414040 4.060692 1.084135 2.141598 13 C 3.803706 3.647378 3.059499 2.493319 1.315915 14 H 4.613713 4.688966 3.328045 2.206130 1.076247 15 H 4.689179 4.034611 3.375984 3.478341 2.092948 16 H 3.328119 3.375939 3.346239 2.743266 2.090452 11 12 13 14 15 11 H 0.000000 12 H 1.752330 0.000000 13 C 3.320163 2.682462 0.000000 14 H 2.427106 3.045062 2.073313 0.000000 15 H 4.207888 3.742457 1.073976 2.419483 0.000000 16 H 3.699421 2.536179 1.072427 3.040352 1.822587 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): 4.7385129 3.1594212 2.1515819 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 225.3703878404 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) = -231.686005086 A.U. after 8 cycles Convg = 0.9851D-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 Calling FoFJK, ICntrl= 2147 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 -0.000505403 0.001077259 -0.001498072 2 6 -0.001163519 -0.000663527 -0.000161535 3 1 0.000052224 0.000061543 -0.000286451 4 1 0.000201162 0.000203125 0.000050764 5 6 -0.005786437 -0.000386771 0.000182599 6 1 -0.000059552 -0.000134043 0.000016505 7 1 -0.000555030 -0.000239020 -0.000001038 8 1 -0.000305176 0.000074163 -0.000309577 9 6 0.000531391 0.001072237 0.001440432 10 6 0.001172167 -0.000812941 0.000050059 11 1 -0.000084073 0.000083774 0.000291763 12 1 -0.000188928 0.000210496 -0.000014483 13 6 0.005759937 -0.000206385 -0.000005293 14 1 0.000048964 -0.000150864 0.000001532 15 1 0.000531362 -0.000268003 0.000015775 16 1 0.000350909 0.000078958 0.000227020 ------------------------------------------------------------------- Cartesian Forces: Max 0.005786437 RMS 0.001286177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000072360 Magnitude of corrector gradient = 0.0084673058 Magnitude of analytic gradient = 0.0089108961 Magnitude of difference = 0.0023692937 Angle between gradients (degrees)= 15.3981 Pt 21 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742969 -1.188114 -0.246553 2 6 0 -1.481101 0.013851 0.285934 3 1 0 -1.221149 -2.102347 0.087877 4 1 0 -0.751062 -1.186757 -1.330270 5 6 0 -1.525133 1.178029 -0.326688 6 1 0 -1.935713 -0.098034 1.255011 7 1 0 -2.012921 2.030407 0.107061 8 1 0 -1.068077 1.329434 -1.285885 9 6 0 0.742091 -1.188601 0.246593 10 6 0 1.481004 0.012789 -0.286032 11 1 0 1.219549 -2.103194 -0.087785 12 1 0 0.750253 -1.187128 1.330341 13 6 0 1.526072 1.176947 0.326747 14 1 0 1.935246 -0.099418 -1.255233 15 1 0 2.014306 2.028971 -0.107097 16 1 0 1.069657 1.328587 1.286038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507681 0.000000 3 H 1.084584 2.141284 0.000000 4 H 1.083748 2.141620 1.752264 0.000000 5 C 2.493359 1.316266 3.320413 2.683017 0.000000 6 H 2.205812 1.076243 2.426948 3.045061 2.073327 7 H 3.478031 2.093162 4.207960 3.742774 1.073603 8 H 2.742983 2.090924 3.699700 2.536472 1.073258 9 C 1.564799 2.527849 2.171275 2.171637 3.327146 10 C 2.527802 3.016822 3.451847 2.740705 3.224329 11 H 2.171187 3.451819 2.447012 2.503384 4.284481 12 H 2.171706 2.740817 2.503552 3.054963 3.676561 13 C 3.327272 3.224523 4.284631 3.676703 3.120390 14 H 3.061949 3.749594 3.972217 2.898998 3.803721 15 H 4.239299 4.053770 5.251093 4.414105 3.646910 16 H 3.459513 3.038932 4.295893 4.060424 3.058838 6 7 8 9 10 6 H 0.000000 7 H 2.419506 0.000000 8 H 3.040824 1.823292 0.000000 9 C 3.062169 4.239290 3.459147 0.000000 10 C 3.749807 4.053741 3.038269 1.507654 0.000000 11 H 3.972335 5.251046 4.295534 1.084552 2.141272 12 H 2.899348 4.414077 4.060055 1.083780 2.141602 13 C 3.804104 3.647071 3.058340 2.493366 1.316356 14 H 4.613637 4.688286 3.326034 2.205770 1.076233 15 H 4.688511 4.032918 3.373422 3.477988 2.093184 16 H 3.326930 3.374141 3.344353 2.742988 2.090916 11 12 13 14 15 11 H 0.000000 12 H 1.752283 0.000000 13 C 3.320409 2.682899 0.000000 14 H 2.426989 3.045080 2.073449 0.000000 15 H 4.207945 3.742640 1.073563 2.419609 0.000000 16 H 3.699591 2.536297 1.073102 3.040805 1.823108 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): 4.7374966 3.1586546 2.1511145 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 225.3447714518 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) = -231.686005543 A.U. after 8 cycles Convg = 0.7882D-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 Calling FoFJK, ICntrl= 2147 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 0.000621674 0.001060000 -0.000979061 2 6 -0.001594392 -0.000298597 -0.000268869 3 1 -0.000013568 -0.000034660 -0.000259706 4 1 0.000107866 0.000240711 -0.000216539 5 6 -0.004972218 -0.000724532 -0.000358761 6 1 -0.000025625 -0.000180333 0.000018248 7 1 -0.000703976 -0.000089336 0.000047727 8 1 -0.000769419 0.000035149 0.000258410 9 6 -0.000638115 0.001059792 0.001011872 10 6 0.001593801 -0.000196695 0.000341126 11 1 0.000031969 -0.000051580 0.000256739 12 1 -0.000113246 0.000236569 0.000193666 13 6 0.005024676 -0.000863071 0.000203095 14 1 0.000025162 -0.000167949 -0.000025544 15 1 0.000721606 -0.000067529 -0.000062498 16 1 0.000703806 0.000042062 -0.000159904 ------------------------------------------------------------------- Cartesian Forces: Max 0.005024676 RMS 0.001158966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000030723 Magnitude of corrector gradient = 0.0084539667 Magnitude of analytic gradient = 0.0080295514 Magnitude of difference = 0.0015524433 Angle between gradients (degrees)= 10.3990 Pt 21 Step number 7 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 = 0.30906 NET REACTION COORDINATE UP TO THIS POINT = 6.57575 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 7 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739171 -1.182492 -0.251665 2 6 0 -1.488651 0.011381 0.284970 3 1 0 -1.217269 -2.101195 0.071412 4 1 0 -0.740765 -1.172196 -1.335880 5 6 0 -1.551552 1.175047 -0.326901 6 1 0 -1.937447 -0.107797 1.256027 7 1 0 -2.052887 2.019734 0.108660 8 1 0 -1.103449 1.333445 -1.288187 9 6 0 0.738288 -1.183049 0.251660 10 6 0 1.488764 0.010292 -0.284852 11 1 0 1.216004 -2.102051 -0.071315 12 1 0 0.739630 -1.172807 1.335819 13 6 0 1.552298 1.173864 0.326776 14 1 0 1.937902 -0.109229 -1.255721 15 1 0 2.054569 2.018152 -0.108593 16 1 0 1.103861 1.332618 1.287971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508320 0.000000 3 H 1.084883 2.140615 0.000000 4 H 1.084266 2.141808 1.752303 0.000000 5 C 2.494718 1.316230 3.317252 2.680479 0.000000 6 H 2.205441 1.076371 2.428087 3.046798 2.073708 7 H 3.479933 2.093544 4.204961 3.741226 1.074497 8 H 2.745363 2.090707 3.695702 2.532202 1.072360 9 C 1.560840 2.527257 2.167876 2.169793 3.337472 10 C 2.527357 3.031451 3.450785 2.733814 3.256062 11 H 2.168138 3.450897 2.437456 2.508526 4.296983 12 H 2.169575 2.733463 2.508005 3.054431 3.677849 13 C 3.337340 3.255838 4.296711 3.677847 3.171936 14 H 3.053972 3.758928 3.960343 2.882982 3.832540 15 H 4.250833 4.091018 5.263682 4.415705 3.709797 16 H 3.477503 3.077791 4.319577 4.069562 3.111890 6 7 8 9 10 6 H 0.000000 7 H 2.419951 0.000000 8 H 3.040683 1.823076 0.000000 9 C 3.053601 4.250755 3.477911 0.000000 10 C 3.758614 4.090965 3.078470 1.508351 0.000000 11 H 3.960195 5.263758 4.320101 1.084938 2.140559 12 H 2.882248 4.415471 4.069846 1.084208 2.141845 13 C 3.832033 3.709504 3.112324 2.494653 1.316064 14 H 4.618140 4.724448 3.366330 2.205530 1.076382 15 H 4.724197 4.113197 3.439963 3.479952 2.093491 16 H 3.365319 3.439180 3.392463 2.745208 2.090567 11 12 13 14 15 11 H 0.000000 12 H 1.752271 0.000000 13 C 3.317106 2.680571 0.000000 14 H 2.428023 3.046824 2.073479 0.000000 15 H 4.204837 3.741338 1.074544 2.419765 0.000000 16 H 3.695564 2.532214 1.072471 3.040546 1.823237 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): 4.7628900 3.1025869 2.1311751 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 224.9425277612 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) = -231.686798704 A.U. after 9 cycles Convg = 0.7824D-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 Calling FoFJK, ICntrl= 2147 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 -0.000771548 0.000936811 -0.001563689 2 6 -0.000909337 -0.000312826 -0.000252837 3 1 -0.000046074 0.000074338 -0.000296265 4 1 0.000137917 0.000203592 0.000082995 5 6 -0.005554830 -0.000345254 0.000514053 6 1 -0.000017328 -0.000099275 -0.000057454 7 1 -0.000155859 -0.000551416 -0.000108633 8 1 -0.000163198 0.000080029 -0.000350792 9 6 0.000812363 0.000941708 0.001498702 10 6 0.000906739 -0.000487907 0.000131904 11 1 -0.000003499 0.000094728 0.000299255 12 1 -0.000117359 0.000213253 -0.000040253 13 6 0.005540554 -0.000138352 -0.000317755 14 1 0.000008538 -0.000123880 0.000061050 15 1 0.000128169 -0.000575883 0.000121018 16 1 0.000204753 0.000090332 0.000278701 ------------------------------------------------------------------- Cartesian Forces: Max 0.005554830 RMS 0.001234708 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= -0.0000536173 Current lowest Hessian eigenvalue = 0.0007226713 Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741297 -1.182755 -0.252564 2 6 0 -1.488478 0.011542 0.284860 3 1 0 -1.219902 -2.101245 0.070424 4 1 0 -0.741515 -1.172106 -1.336287 5 6 0 -1.552218 1.175039 -0.326914 6 1 0 -1.937553 -0.107570 1.255764 7 1 0 -2.049164 2.019918 0.109775 8 1 0 -1.101208 1.333418 -1.288049 9 6 0 0.740425 -1.183267 0.252587 10 6 0 1.488476 0.010419 -0.284895 11 1 0 1.218202 -2.102125 -0.070373 12 1 0 0.740744 -1.172535 1.336364 13 6 0 1.553086 1.173966 0.326928 14 1 0 1.937468 -0.109101 -1.255766 15 1 0 2.050671 2.018414 -0.109758 16 1 0 1.102123 1.332713 1.287951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507796 0.000000 3 H 1.084900 2.140557 0.000000 4 H 1.083775 2.141750 1.752423 0.000000 5 C 2.494457 1.316076 3.316979 2.680516 0.000000 6 H 2.205018 1.076342 2.427920 3.046715 2.073268 7 H 3.478351 2.092510 4.203952 3.740329 1.073067 8 H 2.744611 2.090784 3.695463 2.531671 1.073441 9 C 1.565464 2.529154 2.172268 2.172739 3.339707 10 C 2.529149 3.030986 3.452635 2.734346 3.256367 11 H 2.172112 3.452520 2.442166 2.511566 4.298935 12 H 2.172841 2.734434 2.511819 3.056166 3.679032 13 C 3.339781 3.256395 4.299100 3.679067 3.173393 14 H 3.055311 3.758349 3.961868 2.883299 3.832714 15 H 4.250055 4.087645 5.263146 4.413627 3.706650 16 H 3.478356 3.076183 4.320445 4.069367 3.110977 6 7 8 9 10 6 H 0.000000 7 H 2.419081 0.000000 8 H 3.040873 1.823134 0.000000 9 C 3.055333 4.250012 3.478344 0.000000 10 C 3.758354 4.087633 3.076216 1.507764 0.000000 11 H 3.961777 5.263019 4.320341 1.084838 2.140539 12 H 2.883387 4.413600 4.069414 1.083829 2.141720 13 C 3.832706 3.706615 3.111085 2.494492 1.316185 14 H 4.617746 4.721299 3.363845 2.204965 1.076322 15 H 4.721271 4.105709 3.433939 3.478333 2.092554 16 H 3.363790 3.433797 3.389756 2.744624 2.090831 11 12 13 14 15 11 H 0.000000 12 H 1.752430 0.000000 13 C 3.317042 2.680472 0.000000 14 H 2.427888 3.046666 2.073387 0.000000 15 H 4.203974 3.740232 1.073023 2.419188 0.000000 16 H 3.695488 2.531642 1.073374 3.040908 1.823052 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): 4.7616115 3.1006810 2.1302089 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 224.8957495695 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) = -231.686802066 A.U. after 9 cycles Convg = 0.2542D-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 Calling FoFJK, ICntrl= 2147 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 0.001093270 0.000849278 -0.000615337 2 6 -0.001401719 -0.000486577 -0.000237499 3 1 0.000119072 0.000089178 -0.000270848 4 1 0.000148256 0.000224084 -0.000191119 5 6 -0.004019901 -0.000744599 -0.000484017 6 1 0.000045429 -0.000123450 0.000011971 7 1 -0.000836855 0.000206058 0.000190890 8 1 -0.000729529 -0.000000610 0.000245973 9 6 -0.001130027 0.000855608 0.000674324 10 6 0.001408630 -0.000360823 0.000315035 11 1 -0.000083421 0.000058965 0.000263265 12 1 -0.000157592 0.000217407 0.000152564 13 6 0.004015124 -0.000900510 0.000373158 14 1 -0.000035894 -0.000113783 -0.000022354 15 1 0.000852465 0.000230309 -0.000205438 16 1 0.000712692 -0.000000536 -0.000200568 ------------------------------------------------------------------- Cartesian Forces: Max 0.004019901 RMS 0.000983232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000109615 Magnitude of corrector gradient = 0.0076504837 Magnitude of analytic gradient = 0.0068120329 Magnitude of difference = 0.0026001554 Angle between gradients (degrees)= 19.6302 Pt 22 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740299 -1.182609 -0.252204 2 6 0 -1.488480 0.011425 0.284781 3 1 0 -1.218550 -2.101152 0.070588 4 1 0 -0.741083 -1.171897 -1.336261 5 6 0 -1.551583 1.175024 -0.326873 6 1 0 -1.936723 -0.107532 1.255973 7 1 0 -2.051692 2.019775 0.109353 8 1 0 -1.103380 1.333233 -1.288195 9 6 0 0.739414 -1.183121 0.252226 10 6 0 1.488482 0.010352 -0.284781 11 1 0 1.217092 -2.102032 -0.070490 12 1 0 0.740169 -1.172377 1.336264 13 6 0 1.552449 1.173882 0.326852 14 1 0 1.936662 -0.108987 -1.255954 15 1 0 2.053262 2.018243 -0.109344 16 1 0 1.104284 1.332474 1.288116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507927 0.000000 3 H 1.084731 2.140497 0.000000 4 H 1.084111 2.141642 1.752345 0.000000 5 C 2.494432 1.316080 3.316960 2.680263 0.000000 6 H 2.204953 1.076237 2.428051 3.046654 2.073328 7 H 3.479330 2.093192 4.204482 3.740891 1.074247 8 H 2.744916 2.090390 3.695207 2.531648 1.072406 9 C 1.563329 2.528144 2.170114 2.171471 3.338394 10 C 2.528178 3.030958 3.451487 2.733914 3.255800 11 H 2.170193 3.451527 2.439725 2.510334 4.297720 12 H 2.171433 2.733840 2.510208 3.055569 3.678103 13 C 3.338420 3.255814 4.297669 3.678167 3.172125 14 H 3.053898 3.757653 3.960277 2.882107 3.831413 15 H 4.250863 4.089814 5.263701 4.414825 3.708536 16 H 3.478608 3.078031 4.320616 4.069964 3.112332 6 7 8 9 10 6 H 0.000000 7 H 2.419379 0.000000 8 H 3.040239 1.823122 0.000000 9 C 3.053867 4.250792 3.478623 0.000000 10 C 3.757639 4.089738 3.078084 1.507932 0.000000 11 H 3.960313 5.263705 4.320699 1.084767 2.140500 12 H 2.882029 4.414707 4.069955 1.084092 2.141636 13 C 3.831398 3.708461 3.112426 2.494406 1.316050 14 H 4.616588 4.722569 3.364950 2.204943 1.076236 15 H 4.722604 4.110776 3.438505 3.479319 2.093174 16 H 3.364873 3.438321 3.392809 2.744890 2.090364 11 12 13 14 15 11 H 0.000000 12 H 1.752334 0.000000 13 C 3.316920 2.680232 0.000000 14 H 2.428031 3.046636 2.073318 0.000000 15 H 4.204445 3.740862 1.074255 2.419384 0.000000 16 H 3.695182 2.531635 1.072396 3.040224 1.823111 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): 4.7625002 3.1020365 2.1309445 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 224.9283968450 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) = -231.686802823 A.U. after 8 cycles Convg = 0.6779D-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 Calling FoFJK, ICntrl= 2147 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 0.000296637 0.000956473 -0.001194109 2 6 -0.001050833 -0.000421623 -0.000181840 3 1 -0.000016444 -0.000003931 -0.000247247 4 1 0.000158253 0.000193085 0.000004341 5 6 -0.005303007 -0.000304999 0.000355089 6 1 -0.000053070 -0.000124377 0.000043741 7 1 -0.000265496 -0.000408357 -0.000076836 8 1 -0.000237505 0.000112626 -0.000350227 9 6 -0.000279455 0.000941523 0.001175058 10 6 0.001046076 -0.000460604 0.000169234 11 1 -0.000002184 0.000014468 0.000249810 12 1 -0.000156567 0.000196259 0.000009312 13 6 0.005310020 -0.000266589 -0.000348922 14 1 0.000055628 -0.000122814 -0.000043247 15 1 0.000260268 -0.000412295 0.000077485 16 1 0.000237678 0.000111154 0.000358359 ------------------------------------------------------------------- Cartesian Forces: Max 0.005310020 RMS 0.001166547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000058401 Magnitude of corrector gradient = 0.0073153590 Magnitude of analytic gradient = 0.0080820775 Magnitude of difference = 0.0019353421 Angle between gradients (degrees)= 13.2709 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0002285093 Current lowest Hessian eigenvalue = 0.0000526546 Pt 22 Step number 3 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 = 0.31294 NET REACTION COORDINATE UP TO THIS POINT = 6.88869 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739197 -1.177883 -0.258760 2 6 0 -1.495213 0.009294 0.283697 3 1 0 -1.219303 -2.100178 0.052313 4 1 0 -0.731559 -1.157563 -1.342396 5 6 0 -1.579805 1.172288 -0.327498 6 1 0 -1.938207 -0.116740 1.256706 7 1 0 -2.083170 2.010261 0.113413 8 1 0 -1.132578 1.337968 -1.290385 9 6 0 0.738324 -1.178373 0.258797 10 6 0 1.495192 0.008191 -0.283743 11 1 0 1.217536 -2.101040 -0.052309 12 1 0 0.730839 -1.157978 1.342476 13 6 0 1.580692 1.171212 0.327517 14 1 0 1.938144 -0.118257 -1.256694 15 1 0 2.084710 2.008741 -0.113393 16 1 0 1.133423 1.337297 1.290201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508380 0.000000 3 H 1.085309 2.139986 0.000000 4 H 1.083854 2.142171 1.752607 0.000000 5 C 2.496929 1.316538 3.314099 2.679131 0.000000 6 H 2.204606 1.076511 2.429283 3.048712 2.073584 7 H 3.479804 2.092500 4.200679 3.739162 1.072370 8 H 2.747455 2.091557 3.692046 2.528081 1.074528 9 C 1.565546 2.529795 2.173630 2.173663 3.353069 10 C 2.529800 3.043766 3.453496 2.727297 3.288258 11 H 2.173394 3.453319 2.439084 2.520604 4.314571 12 H 2.173788 2.727424 2.520975 3.057310 3.682123 13 C 3.353185 3.288338 4.314824 3.682161 3.227659 14 H 3.047431 3.765238 3.951074 2.866150 3.860683 15 H 4.260299 4.119626 5.275147 4.412176 3.764859 16 H 3.497444 3.112293 4.345564 4.078364 3.163192 6 7 8 9 10 6 H 0.000000 7 H 2.419145 0.000000 8 H 3.041855 1.823801 0.000000 9 C 3.047410 4.260206 3.497458 0.000000 10 C 3.765211 4.119550 3.112364 1.508354 0.000000 11 H 3.950909 5.274933 4.345417 1.085239 2.139979 12 H 2.866241 4.412140 4.078483 1.083896 2.142142 13 C 3.860681 3.764801 3.163424 2.496970 1.316650 14 H 4.619879 4.751710 3.398686 2.204569 1.076489 15 H 4.751705 4.174047 3.490872 3.479795 2.092546 16 H 3.398566 3.490585 3.434266 2.747452 2.091578 11 12 13 14 15 11 H 0.000000 12 H 1.752616 0.000000 13 C 3.314179 2.679089 0.000000 14 H 2.429248 3.048653 2.073699 0.000000 15 H 4.200717 3.739068 1.072329 2.419243 0.000000 16 H 3.692096 2.528083 1.074428 3.041856 1.823694 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): 4.7830523 3.0447227 2.1093023 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 224.4249176884 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) = -231.687484952 A.U. after 9 cycles Convg = 0.4946D-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 Calling FoFJK, ICntrl= 2147 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 0.001159567 0.000872760 -0.000276668 2 6 -0.001489580 -0.000103487 -0.000621310 3 1 0.000342754 0.000250335 -0.000266792 4 1 0.000204016 0.000207337 -0.000127059 5 6 -0.002160875 -0.001487434 -0.000724652 6 1 0.000136020 -0.000079274 -0.000034567 7 1 -0.001189921 0.000505881 0.000306001 8 1 -0.001180352 -0.000146527 0.000748197 9 6 -0.001207982 0.000874849 0.000321185 10 6 0.001507915 0.000019837 0.000707314 11 1 -0.000294810 0.000217874 0.000263231 12 1 -0.000214782 0.000199740 0.000094978 13 6 0.002149094 -0.001643257 0.000583646 14 1 -0.000127413 -0.000071332 0.000023166 15 1 0.001206756 0.000527292 -0.000319233 16 1 0.001159595 -0.000144594 -0.000677436 ------------------------------------------------------------------- Cartesian Forces: Max 0.002160875 RMS 0.000829991 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737283 -1.176954 -0.257748 2 6 0 -1.495478 0.009078 0.283385 3 1 0 -1.214622 -2.099665 0.053303 4 1 0 -0.729393 -1.156947 -1.341727 5 6 0 -1.577540 1.171749 -0.327037 6 1 0 -1.936898 -0.116587 1.256877 7 1 0 -2.090998 2.008718 0.111702 8 1 0 -1.139445 1.336727 -1.290869 9 6 0 0.736399 -1.177467 0.257773 10 6 0 1.495511 0.008004 -0.283361 11 1 0 1.213205 -2.100542 -0.053207 12 1 0 0.728487 -1.157436 1.341729 13 6 0 1.578367 1.170603 0.326990 14 1 0 1.936967 -0.118094 -1.256788 15 1 0 2.092545 2.007143 -0.111739 16 1 0 1.140340 1.336049 1.290696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508097 0.000000 3 H 1.084435 2.139769 0.000000 4 H 1.084192 2.141842 1.752219 0.000000 5 C 2.495444 1.315734 3.313385 2.678017 0.000000 6 H 2.203984 1.076258 2.429582 3.048468 2.073098 7 H 3.481027 2.093486 4.201221 3.740035 1.075476 8 H 2.747301 2.089901 3.690696 2.527674 1.071502 9 C 1.561249 2.527809 2.167657 2.169646 3.348901 10 C 2.527875 3.044211 3.449700 2.725334 3.286313 11 H 2.167776 3.449746 2.430162 2.514824 4.309423 12 H 2.169606 2.725228 2.514658 3.053907 3.677995 13 C 3.348907 3.286269 4.309331 3.678023 3.222965 14 H 3.044811 3.764304 3.946577 2.862849 3.857446 15 H 4.262360 4.125808 5.275458 4.414483 3.770114 16 H 3.498332 3.118183 4.345240 4.079286 3.167163 6 7 8 9 10 6 H 0.000000 7 H 2.419111 0.000000 8 H 3.039583 1.823248 0.000000 9 C 3.044699 4.262310 3.498321 0.000000 10 C 3.764212 4.125770 3.118264 1.508118 0.000000 11 H 3.946586 5.275507 4.345294 1.084490 2.139775 12 H 2.862664 4.414408 4.079288 1.084170 2.141844 13 C 3.857284 3.770017 3.167265 2.495423 1.315685 14 H 4.617938 4.756112 3.403230 2.203980 1.076264 15 H 4.756023 4.189505 3.505076 3.481007 2.093432 16 H 3.403041 3.504861 3.444110 2.747338 2.089857 11 12 13 14 15 11 H 0.000000 12 H 1.752211 0.000000 13 C 3.313349 2.678013 0.000000 14 H 2.429514 3.048433 2.073086 0.000000 15 H 4.201159 3.740024 1.075482 2.419085 0.000000 16 H 3.690737 2.527785 1.071433 3.039543 1.823152 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): 4.7891141 3.0481786 2.1117338 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 224.5527374094 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) = -231.687481137 A.U. after 9 cycles Convg = 0.7871D-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 Calling FoFJK, ICntrl= 2147 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 0.000012756 0.001114828 -0.001523269 2 6 -0.000529498 -0.000727768 0.000032693 3 1 -0.000259426 -0.000186223 -0.000184178 4 1 0.000009234 0.000151423 0.000011989 5 6 -0.006104271 0.000546749 0.001064946 6 1 -0.000092005 -0.000087773 0.000049569 7 1 0.000452165 -0.001016974 -0.000339914 8 1 0.000333066 0.000203904 -0.000968487 9 6 0.000022996 0.001095827 0.001498394 10 6 0.000515548 -0.000796672 -0.000055176 11 1 0.000230485 -0.000159188 0.000189497 12 1 -0.000008774 0.000154779 0.000004624 13 6 0.006139886 0.000604602 -0.001087360 14 1 0.000090069 -0.000082461 -0.000045436 15 1 -0.000454754 -0.001017542 0.000337758 16 1 -0.000357475 0.000202489 0.001014351 ------------------------------------------------------------------- Cartesian Forces: Max 0.006139886 RMS 0.001384419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000465186 Magnitude of corrector gradient = 0.0064255565 Magnitude of analytic gradient = 0.0095915347 Magnitude of difference = 0.0052686293 Angle between gradients (degrees)= 31.1164 Pt 23 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737716 -1.177222 -0.258415 2 6 0 -1.494801 0.009078 0.283674 3 1 0 -1.217128 -2.100008 0.051747 4 1 0 -0.730174 -1.156320 -1.342234 5 6 0 -1.578504 1.171945 -0.327176 6 1 0 -1.937000 -0.116810 1.256955 7 1 0 -2.085993 2.008710 0.112808 8 1 0 -1.135790 1.337489 -1.291126 9 6 0 0.736852 -1.177742 0.258447 10 6 0 1.494834 0.007989 -0.283641 11 1 0 1.215613 -2.100868 -0.051683 12 1 0 0.729277 -1.156812 1.342257 13 6 0 1.579338 1.170821 0.327108 14 1 0 1.937129 -0.118265 -1.256829 15 1 0 2.087583 2.007164 -0.112836 16 1 0 1.136379 1.336794 1.290972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508094 0.000000 3 H 1.085159 2.139892 0.000000 4 H 1.084046 2.141584 1.752385 0.000000 5 C 2.496044 1.316207 3.313586 2.677840 0.000000 6 H 2.204337 1.076413 2.429777 3.048409 2.073374 7 H 3.479342 2.092183 4.200026 3.738022 1.072990 8 H 2.747494 2.091305 3.691383 2.527097 1.073593 9 C 1.562529 2.527737 2.170561 2.171359 3.350352 10 C 2.527773 3.042986 3.451213 2.725233 3.286654 11 H 2.170565 3.451185 2.434938 2.518685 4.312109 12 H 2.171321 2.725146 2.518635 3.055566 3.679125 13 C 3.350356 3.286619 4.312119 3.679149 3.224912 14 H 3.045163 3.763975 3.948292 2.863452 3.858572 15 H 4.259556 4.121049 5.274188 4.411213 3.766129 16 H 3.497586 3.114577 4.345835 4.078408 3.164833 6 7 8 9 10 6 H 0.000000 7 H 2.418493 0.000000 8 H 3.041322 1.823309 0.000000 9 C 3.045009 4.259477 3.497764 0.000000 10 C 3.763841 4.120969 3.114929 1.508096 0.000000 11 H 3.948162 5.274115 4.345988 1.085151 2.139870 12 H 2.863200 4.411102 4.078568 1.084039 2.141583 13 C 3.858400 3.765984 3.165183 2.496046 1.316182 14 H 4.618224 4.752414 3.400475 2.204363 1.076410 15 H 4.752353 4.179672 3.496708 3.479361 2.092182 16 H 3.399968 3.496173 3.439474 2.747476 2.091320 11 12 13 14 15 11 H 0.000000 12 H 1.752379 0.000000 13 C 3.313567 2.677874 0.000000 14 H 2.429748 3.048398 2.073309 0.000000 15 H 4.199999 3.738052 1.073001 2.418429 0.000000 16 H 3.691412 2.527139 1.073683 3.041330 1.823421 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): 4.7869126 3.0478992 2.1114795 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 224.5199111869 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) = -231.687496108 A.U. after 9 cycles Convg = 0.4454D-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 Calling FoFJK, ICntrl= 2147 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 0.000150535 0.000751969 -0.000970836 2 6 -0.001129254 -0.000265632 -0.000370284 3 1 0.000151859 0.000183806 -0.000244770 4 1 0.000166920 0.000164351 -0.000051101 5 6 -0.003611735 -0.000979653 -0.000354778 6 1 0.000056776 -0.000081764 0.000002624 7 1 -0.000726300 0.000286559 0.000221050 8 1 -0.000603219 -0.000057451 0.000281786 9 6 -0.000157789 0.000758880 0.000961382 10 6 0.001138736 -0.000289882 0.000352513 11 1 -0.000150751 0.000178700 0.000244372 12 1 -0.000162675 0.000164748 0.000056531 13 6 0.003569209 -0.000940731 0.000427679 14 1 -0.000055512 -0.000091434 -0.000004265 15 1 0.000718700 0.000280143 -0.000215089 16 1 0.000644500 -0.000062608 -0.000336813 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611735 RMS 0.000873532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000096393 Magnitude of corrector gradient = 0.0074497324 Magnitude of analytic gradient = 0.0060520105 Magnitude of difference = 0.0023802659 Angle between gradients (degrees)= 16.4972 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001941371 Current lowest Hessian eigenvalue = 0.0005572005 Pt 23 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738712 -1.177547 -0.258475 2 6 0 -1.494909 0.009308 0.283569 3 1 0 -1.217717 -2.099668 0.052825 4 1 0 -0.731300 -1.157530 -1.342201 5 6 0 -1.578784 1.172011 -0.327294 6 1 0 -1.936246 -0.116252 1.257177 7 1 0 -2.085268 2.009729 0.113083 8 1 0 -1.135844 1.336885 -1.290744 9 6 0 0.737829 -1.178065 0.258491 10 6 0 1.494918 0.008219 -0.283563 11 1 0 1.216180 -2.100537 -0.052773 12 1 0 0.730431 -1.158018 1.342222 13 6 0 1.579610 1.170890 0.327281 14 1 0 1.936293 -0.117729 -1.257103 15 1 0 2.086799 2.008201 -0.113041 16 1 0 1.136686 1.336113 1.290622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508068 0.000000 3 H 1.084740 2.139593 0.000000 4 H 1.083936 2.141900 1.752233 0.000000 5 C 2.496173 1.316080 3.313418 2.678624 0.000000 6 H 2.204005 1.076316 2.429133 3.048429 2.073149 7 H 3.479943 2.092672 4.200407 3.739334 1.073420 8 H 2.746937 2.090418 3.690769 2.527530 1.073133 9 C 1.564425 2.528952 2.171591 2.172780 3.351522 10 C 2.528987 3.043140 3.451772 2.726854 3.286939 11 H 2.171595 3.451749 2.436186 2.518841 4.312395 12 H 2.172785 2.726818 2.518835 3.056597 3.680869 13 C 3.351550 3.286921 4.312414 3.680899 3.225512 14 H 3.045674 3.763370 3.948642 2.864347 3.857946 15 H 4.260711 4.120862 5.274649 4.412978 3.765849 16 H 3.497900 3.114459 4.345106 4.079140 3.165179 6 7 8 9 10 6 H 0.000000 7 H 2.418874 0.000000 8 H 3.040419 1.823419 0.000000 9 C 3.045570 4.260640 3.497964 0.000000 10 C 3.763278 4.120814 3.114590 1.508071 0.000000 11 H 3.948562 5.274595 4.345164 1.084739 2.139582 12 H 2.864206 4.412887 4.079220 1.083942 2.141898 13 C 3.857808 3.765749 3.165320 2.496181 1.316095 14 H 4.617160 4.751468 3.399273 2.204009 1.076316 15 H 4.751388 4.178191 3.496152 3.479950 2.092685 16 H 3.399028 3.495904 3.439162 2.746902 2.090380 11 12 13 14 15 11 H 0.000000 12 H 1.752228 0.000000 13 C 3.313420 2.678623 0.000000 14 H 2.429095 3.048409 2.073170 0.000000 15 H 4.200397 3.739314 1.073413 2.418906 0.000000 16 H 3.690744 2.527528 1.073082 3.040383 1.823373 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): 4.7855844 3.0468262 2.1107008 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 224.4918861812 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) = -231.687493627 A.U. after 8 cycles Convg = 0.3098D-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 Calling FoFJK, ICntrl= 2147 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 0.000978442 0.001024571 -0.000665904 2 6 -0.001144042 -0.000432289 -0.000250482 3 1 0.000051007 -0.000060304 -0.000186530 4 1 0.000186638 0.000191950 -0.000099649 5 6 -0.003681884 -0.000674829 -0.000042224 6 1 0.000000952 -0.000096721 0.000064649 7 1 -0.000611191 -0.000003645 0.000084656 8 1 -0.000539407 0.000054416 -0.000068951 9 6 -0.000976341 0.001023642 0.000669695 10 6 0.001149291 -0.000417924 0.000261772 11 1 -0.000051676 -0.000061289 0.000185917 12 1 -0.000187786 0.000192095 0.000095777 13 6 0.003690870 -0.000704588 0.000002298 14 1 -0.000002353 -0.000094899 -0.000065354 15 1 0.000612224 -0.000000387 -0.000089349 16 1 0.000525256 0.000060200 0.000103679 ------------------------------------------------------------------- Cartesian Forces: Max 0.003690870 RMS 0.000887169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000008234 Magnitude of corrector gradient = 0.0060334205 Magnitude of analytic gradient = 0.0061464855 Magnitude of difference = 0.0008932011 Angle between gradients (degrees)= 8.3436 Pt 23 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737252 -1.177082 -0.257644 2 6 0 -1.495207 0.009192 0.283482 3 1 0 -1.215549 -2.099472 0.053888 4 1 0 -0.730022 -1.157624 -1.341459 5 6 0 -1.578099 1.171718 -0.327373 6 1 0 -1.936845 -0.115950 1.257009 7 1 0 -2.088132 2.009204 0.111536 8 1 0 -1.136768 1.336404 -1.291252 9 6 0 0.736382 -1.177592 0.257671 10 6 0 1.495219 0.008105 -0.283488 11 1 0 1.213987 -2.100345 -0.053822 12 1 0 0.729183 -1.158080 1.341493 13 6 0 1.578949 1.170593 0.327353 14 1 0 1.936766 -0.117435 -1.256998 15 1 0 2.089617 2.007661 -0.111576 16 1 0 1.137741 1.335694 1.291168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508165 0.000000 3 H 1.084723 2.139483 0.000000 4 H 1.084014 2.141823 1.752087 0.000000 5 C 2.495746 1.315857 3.313229 2.678328 0.000000 6 H 2.204359 1.076317 2.429429 3.048531 2.072934 7 H 3.480458 2.093125 4.200707 3.739579 1.074317 8 H 2.746921 2.090397 3.690644 2.527477 1.072827 9 C 1.561136 2.527670 2.168277 2.169783 3.349381 10 C 2.527699 3.043700 3.450213 2.725790 3.286519 11 H 2.168246 3.450168 2.431923 2.515135 4.310101 12 H 2.169799 2.725770 2.515179 3.054098 3.679214 13 C 3.349416 3.286521 4.310143 3.679250 3.224224 14 H 3.044985 3.763981 3.947656 2.863719 3.857511 15 H 4.260882 4.123217 5.274471 4.413843 3.767959 16 H 3.496921 3.115679 4.343869 4.078713 3.165809 6 7 8 9 10 6 H 0.000000 7 H 2.418941 0.000000 8 H 3.040245 1.823613 0.000000 9 C 3.044980 4.260857 3.496860 0.000000 10 C 3.763985 4.123208 3.115659 1.508166 0.000000 11 H 3.947638 5.274441 4.343792 1.084716 2.139486 12 H 2.863717 4.413812 4.078673 1.084021 2.141812 13 C 3.857495 3.767934 3.165833 2.495747 1.315871 14 H 4.617910 4.753449 3.400211 2.204331 1.076311 15 H 4.753436 4.183703 3.500255 3.480435 2.093105 16 H 3.400223 3.500200 3.441262 2.746964 2.090413 11 12 13 14 15 11 H 0.000000 12 H 1.752085 0.000000 13 C 3.313236 2.678302 0.000000 14 H 2.429398 3.048500 2.072973 0.000000 15 H 4.200688 3.739533 1.074301 2.418964 0.000000 16 H 3.690688 2.527520 1.072783 3.040259 1.823541 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): 4.7883834 3.0482092 2.1117244 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 224.5471200105 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) = -231.687490786 A.U. after 8 cycles Convg = 0.8501D-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 Calling FoFJK, ICntrl= 2147 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 -0.000226147 0.000959639 -0.001274565 2 6 -0.000790569 -0.000523759 -0.000049151 3 1 -0.000078707 -0.000073490 -0.000224385 4 1 0.000056027 0.000193018 -0.000100930 5 6 -0.004671823 -0.000028593 0.000068401 6 1 -0.000038492 -0.000147249 0.000032480 7 1 -0.000136744 -0.000455824 -0.000083909 8 1 -0.000273769 0.000083362 -0.000185002 9 6 0.000224709 0.000954827 0.001284520 10 6 0.000779974 -0.000516322 0.000066456 11 1 0.000084840 -0.000076652 0.000223862 12 1 -0.000058632 0.000191150 0.000096042 13 6 0.004685123 -0.000053067 -0.000111057 14 1 0.000043038 -0.000140358 -0.000034979 15 1 0.000142608 -0.000446002 0.000077634 16 1 0.000258563 0.000079320 0.000214582 ------------------------------------------------------------------- Cartesian Forces: Max 0.004685123 RMS 0.001038356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000054711 Magnitude of corrector gradient = 0.0062526789 Magnitude of analytic gradient = 0.0071939438 Magnitude of difference = 0.0018844379 Angle between gradients (degrees)= 13.9812 Pt 23 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738449 -1.177430 -0.258467 2 6 0 -1.494795 0.009233 0.283699 3 1 0 -1.217770 -2.099889 0.052534 4 1 0 -0.731290 -1.157188 -1.342280 5 6 0 -1.578702 1.171988 -0.327413 6 1 0 -1.936361 -0.116304 1.257315 7 1 0 -2.084303 2.009637 0.113055 8 1 0 -1.135783 1.336928 -1.291070 9 6 0 0.737581 -1.177953 0.258497 10 6 0 1.494823 0.008155 -0.283657 11 1 0 1.216325 -2.100752 -0.052455 12 1 0 0.730364 -1.157702 1.342291 13 6 0 1.579524 1.170853 0.327340 14 1 0 1.936493 -0.117720 -1.257187 15 1 0 2.085889 2.008106 -0.113069 16 1 0 1.136380 1.336173 1.290944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508036 0.000000 3 H 1.085081 2.139760 0.000000 4 H 1.084025 2.141795 1.752384 0.000000 5 C 2.496105 1.316243 3.313579 2.678268 0.000000 6 H 2.204218 1.076414 2.429502 3.048528 2.073397 7 H 3.479475 2.092428 4.200327 3.738640 1.072988 8 H 2.747023 2.090828 3.691030 2.527222 1.073321 9 C 1.563943 2.528547 2.171585 2.172671 3.351220 10 C 2.528586 3.042977 3.451816 2.726589 3.286788 11 H 2.171660 3.451841 2.436359 2.519358 4.312610 12 H 2.172608 2.726479 2.519209 3.056690 3.680645 13 C 3.351209 3.286747 4.312555 3.680662 3.225383 14 H 3.045610 3.763534 3.948891 2.864403 3.858034 15 H 4.259772 4.119977 5.274202 4.412090 3.764872 16 H 3.497693 3.114224 4.345365 4.079082 3.165076 6 7 8 9 10 6 H 0.000000 7 H 2.418851 0.000000 8 H 3.040900 1.823128 0.000000 9 C 3.045439 4.259685 3.497896 0.000000 10 C 3.763390 4.119886 3.114580 1.508044 0.000000 11 H 3.948792 5.274167 4.345598 1.085101 2.139743 12 H 2.864114 4.411962 4.079248 1.084007 2.141804 13 C 3.857859 3.764719 3.165395 2.496097 1.316191 14 H 4.617545 4.750792 3.399416 2.204264 1.076419 15 H 4.750743 4.176318 3.495330 3.479506 2.092430 16 H 3.398905 3.494821 3.439407 2.746965 2.090809 11 12 13 14 15 11 H 0.000000 12 H 1.752374 0.000000 13 C 3.313541 2.678314 0.000000 14 H 2.429493 3.048539 2.073301 0.000000 15 H 4.200300 3.738697 1.073013 2.418773 0.000000 16 H 3.691011 2.527231 1.073425 3.040882 1.823270 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): 4.7857106 3.0472769 2.1110401 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 224.4975545200 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) = -231.687490825 A.U. after 9 cycles Convg = 0.4228D-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 Calling FoFJK, ICntrl= 2147 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 0.000658591 0.000778003 -0.000713898 2 6 -0.001206916 -0.000227360 -0.000358936 3 1 0.000164889 0.000130046 -0.000236476 4 1 0.000217032 0.000190351 -0.000040658 5 6 -0.003439737 -0.001024719 -0.000122525 6 1 0.000061808 -0.000080227 0.000006811 7 1 -0.000811122 0.000235028 0.000199835 8 1 -0.000584506 -0.000004067 0.000059250 9 6 -0.000649021 0.000778978 0.000691022 10 6 0.001217185 -0.000279666 0.000318007 11 1 -0.000179711 0.000138846 0.000237737 12 1 -0.000210993 0.000194104 0.000053602 13 6 0.003400717 -0.000950930 0.000224807 14 1 -0.000064534 -0.000093646 -0.000004721 15 1 0.000797363 0.000220253 -0.000189863 16 1 0.000628956 -0.000004993 -0.000123994 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439737 RMS 0.000846560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000065727 Magnitude of corrector gradient = 0.0065950091 Magnitude of analytic gradient = 0.0058651380 Magnitude of difference = 0.0019718612 Angle between gradients (degrees)= 16.9371 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0003274267 Current lowest Hessian eigenvalue = 0.0000170515 Pt 23 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737947 -1.177163 -0.258015 2 6 0 -1.495070 0.009176 0.283472 3 1 0 -1.216066 -2.099603 0.053418 4 1 0 -0.730262 -1.157455 -1.341776 5 6 0 -1.577985 1.171794 -0.327212 6 1 0 -1.936244 -0.116000 1.257203 7 1 0 -2.087496 2.009320 0.112306 8 1 0 -1.137151 1.336532 -1.291270 9 6 0 0.737075 -1.177675 0.258039 10 6 0 1.495075 0.008078 -0.283491 11 1 0 1.214465 -2.100475 -0.053362 12 1 0 0.729436 -1.157906 1.341820 13 6 0 1.578828 1.170687 0.327212 14 1 0 1.936172 -0.117512 -1.257200 15 1 0 2.088932 2.007795 -0.112335 16 1 0 1.138282 1.335790 1.291184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507927 0.000000 3 H 1.084659 2.139560 0.000000 4 H 1.083968 2.141820 1.752203 0.000000 5 C 2.495606 1.315861 3.313292 2.678316 0.000000 6 H 2.204057 1.076316 2.429493 3.048559 2.072953 7 H 3.480243 2.093046 4.200727 3.739639 1.074350 8 H 2.746933 2.090406 3.690724 2.527466 1.072791 9 C 1.562690 2.528187 2.169466 2.170921 3.349929 10 C 2.528207 3.043422 3.450524 2.725906 3.286312 11 H 2.169401 3.450459 2.432876 2.516200 4.310513 12 H 2.170957 2.725913 2.516297 3.054899 3.679315 13 C 3.349975 3.286315 4.310591 3.679356 3.223932 14 H 3.045019 3.763395 3.947532 2.863303 3.857004 15 H 4.261036 4.122646 5.274581 4.413411 3.767141 16 H 3.497883 3.116076 4.344761 4.079242 3.166103 6 7 8 9 10 6 H 0.000000 7 H 2.418812 0.000000 8 H 3.040249 1.823685 0.000000 9 C 3.045015 4.261030 3.497759 0.000000 10 C 3.763387 4.122674 3.115931 1.507922 0.000000 11 H 3.947492 5.274544 4.344598 1.084635 2.139556 12 H 2.863316 4.413403 4.079158 1.083988 2.141811 13 C 3.856965 3.767150 3.165995 2.495624 1.315915 14 H 4.617123 4.752774 3.400105 2.204026 1.076312 15 H 4.752703 4.182465 3.499728 3.480218 2.093043 16 H 3.400230 3.499863 3.441899 2.746974 2.090388 11 12 13 14 15 11 H 0.000000 12 H 1.752206 0.000000 13 C 3.313322 2.678291 0.000000 14 H 2.429450 3.048530 2.073044 0.000000 15 H 4.200721 3.739580 1.074317 2.418880 0.000000 16 H 3.690736 2.527496 1.072652 3.040226 1.823511 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): 4.7876596 3.0481023 2.1116141 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 224.5338136254 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) = -231.687489821 A.U. after 8 cycles Convg = 0.7754D-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 Calling FoFJK, ICntrl= 2147 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 0.000436902 0.000946763 -0.001043028 2 6 -0.000869616 -0.000520686 -0.000043197 3 1 -0.000084787 -0.000090295 -0.000208671 4 1 0.000071285 0.000188665 -0.000111092 5 6 -0.004683312 -0.000008046 0.000136449 6 1 -0.000039586 -0.000130269 0.000036344 7 1 -0.000124520 -0.000464897 -0.000112833 8 1 -0.000269337 0.000087895 -0.000207848 9 6 -0.000444736 0.000946105 0.001066252 10 6 0.000864345 -0.000468892 0.000084160 11 1 0.000098883 -0.000102660 0.000206725 12 1 -0.000075082 0.000185352 0.000097222 13 6 0.004725841 -0.000097801 -0.000258645 14 1 0.000038912 -0.000117894 -0.000038378 15 1 0.000138424 -0.000446674 0.000099046 16 1 0.000216385 0.000093333 0.000297493 ------------------------------------------------------------------- Cartesian Forces: Max 0.004725841 RMS 0.001038547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000052002 Magnitude of corrector gradient = 0.0062571840 Magnitude of analytic gradient = 0.0071952642 Magnitude of difference = 0.0017281426 Angle between gradients (degrees)= 12.4176 Pt 23 Step number 7 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 = 0.30755 NET REACTION COORDINATE UP TO THIS POINT = 7.19624 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 7 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736158 -1.172232 -0.265052 2 6 0 -1.501133 0.007004 0.282546 3 1 0 -1.216740 -2.098695 0.033662 4 1 0 -0.721413 -1.141910 -1.348883 5 6 0 -1.605921 1.168993 -0.327876 6 1 0 -1.934792 -0.125215 1.259030 7 1 0 -2.117792 1.999833 0.117205 8 1 0 -1.170249 1.340525 -1.293996 9 6 0 0.735302 -1.172822 0.265054 10 6 0 1.501276 0.005903 -0.282370 11 1 0 1.215523 -2.099591 -0.033576 12 1 0 0.720320 -1.142588 1.348819 13 6 0 1.606612 1.167800 0.327687 14 1 0 1.935455 -0.126598 -1.258596 15 1 0 2.119507 1.998245 -0.117193 16 1 0 1.170033 1.339772 1.293733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508525 0.000000 3 H 1.085598 2.139343 0.000000 4 H 1.084356 2.142318 1.752774 0.000000 5 C 2.498353 1.316744 3.310583 2.676768 0.000000 6 H 2.203586 1.076598 2.431408 3.050765 2.073982 7 H 3.480952 2.092600 4.197238 3.737625 1.072569 8 H 2.749747 2.091231 3.686879 2.523282 1.073602 9 C 1.564035 2.528624 2.172843 2.174343 3.364074 10 C 2.528718 3.055093 3.452075 2.719425 3.318060 11 H 2.173162 3.452230 2.433192 2.529606 4.327910 12 H 2.174117 2.719072 2.529027 3.058789 3.683220 13 C 3.363876 3.317765 4.327558 3.683117 3.278740 14 H 3.036116 3.768701 3.936424 2.845691 3.884088 15 H 4.269497 4.151369 5.285661 4.410040 3.822415 16 H 3.517604 3.151809 4.371214 4.088977 3.219426 6 7 8 9 10 6 H 0.000000 7 H 2.419314 0.000000 8 H 3.041523 1.823188 0.000000 9 C 3.035601 4.269397 3.518335 0.000000 10 C 3.768245 4.151273 3.153038 1.508570 0.000000 11 H 3.936175 5.285736 4.372067 1.085676 2.139313 12 H 2.844772 4.409826 4.089569 1.084290 2.142360 13 C 3.883404 3.822011 3.220349 2.498323 1.316537 14 H 4.617061 4.779472 3.434982 2.203738 1.076608 15 H 4.779164 4.243777 3.555271 3.481063 2.092586 16 H 3.433268 3.553828 3.489020 2.749600 2.091179 11 12 13 14 15 11 H 0.000000 12 H 1.752740 0.000000 13 C 3.310484 2.676961 0.000000 14 H 2.431394 3.050803 2.073620 0.000000 15 H 4.197193 3.737880 1.072668 2.419014 0.000000 16 H 3.686873 2.523368 1.073974 3.041462 1.823677 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): 4.8086185 2.9934329 2.0910354 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 224.0508428035 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) = -231.688090498 A.U. after 9 cycles Convg = 0.6303D-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 Calling FoFJK, ICntrl= 2147 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 0.000588896 0.000672206 -0.000419392 2 6 -0.001214057 0.000221302 -0.000727212 3 1 0.000382993 0.000363613 -0.000250854 4 1 0.000351171 0.000162186 0.000210936 5 6 -0.002253154 -0.001767608 0.000156065 6 1 0.000135083 0.000004053 -0.000062494 7 1 -0.001027255 0.000389436 0.000278809 8 1 -0.000675766 -0.000067957 0.000093339 9 6 -0.000541265 0.000688726 0.000342129 10 6 0.001225003 0.000009910 0.000568343 11 1 -0.000443502 0.000399313 0.000252586 12 1 -0.000330618 0.000175112 -0.000162389 13 6 0.002146775 -0.001467633 0.000225256 14 1 -0.000142031 -0.000041981 0.000065118 15 1 0.000977001 0.000333866 -0.000240356 16 1 0.000820727 -0.000074543 -0.000329886 ------------------------------------------------------------------- Cartesian Forces: Max 0.002253154 RMS 0.000730442 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= -0.0000889579 Current lowest Hessian eigenvalue = 0.0004265972 Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735106 -1.171400 -0.263961 2 6 0 -1.501689 0.006959 0.281948 3 1 0 -1.212845 -2.097925 0.035195 4 1 0 -0.717985 -1.141962 -1.347293 5 6 0 -1.604196 1.168229 -0.327347 6 1 0 -1.935085 -0.124410 1.258396 7 1 0 -2.124683 1.998188 0.115688 8 1 0 -1.173147 1.339662 -1.294540 9 6 0 0.734248 -1.171916 0.263988 10 6 0 1.501688 0.005788 -0.282036 11 1 0 1.210923 -2.098833 -0.035222 12 1 0 0.717370 -1.142364 1.347405 13 6 0 1.605025 1.167178 0.327424 14 1 0 1.934899 -0.126140 -1.258483 15 1 0 2.125926 1.996673 -0.115708 16 1 0 1.174686 1.338957 1.294411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508044 0.000000 3 H 1.084517 2.138891 0.000000 4 H 1.083867 2.142110 1.752148 0.000000 5 C 2.496638 1.315407 3.309435 2.676311 0.000000 6 H 2.203114 1.076355 2.431587 3.050632 2.072434 7 H 3.481573 2.093025 4.197150 3.738937 1.075182 8 H 2.749437 2.090299 3.686024 2.523571 1.072686 9 C 1.561323 2.527742 2.168181 2.169356 3.360696 10 C 2.527716 3.055871 3.448903 2.716441 3.316601 11 H 2.167829 3.448655 2.424791 2.521472 4.322491 12 H 2.169570 2.716683 2.522048 3.053137 3.678764 13 C 3.360788 3.316601 4.322810 3.678747 3.275336 14 H 3.034892 3.768392 3.933171 2.842108 3.881701 15 H 4.271319 4.156522 5.285441 4.410856 3.826868 16 H 3.518199 3.156308 4.370136 4.088492 3.222023 6 7 8 9 10 6 H 0.000000 7 H 2.418088 0.000000 8 H 3.039989 1.824231 0.000000 9 C 3.035038 4.271420 3.517838 0.000000 10 C 3.768460 4.156730 3.155808 1.508010 0.000000 11 H 3.933086 5.285321 4.369545 1.084399 2.138900 12 H 2.842477 4.411061 4.088323 1.083951 2.142076 13 C 3.881661 3.827026 3.221608 2.496725 1.315655 14 H 4.616434 4.783442 3.436543 2.202982 1.076348 15 H 4.783196 4.256902 3.564434 3.481506 2.093074 16 H 3.437065 3.565082 3.494995 2.749589 2.090325 11 12 13 14 15 11 H 0.000000 12 H 1.752166 0.000000 13 C 3.309631 2.676243 0.000000 14 H 2.431467 3.050532 2.072822 0.000000 15 H 4.197246 3.738754 1.075065 2.418421 0.000000 16 H 3.686142 2.523668 1.072271 3.040017 1.823700 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): 4.8151503 2.9955582 2.0927856 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 224.1650112863 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) = -231.688090180 A.U. after 9 cycles Convg = 0.6959D-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 Calling FoFJK, ICntrl= 2147 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 0.000329450 0.001046481 -0.001116243 2 6 -0.000477225 -0.000938803 0.000210445 3 1 -0.000216145 -0.000194638 -0.000161957 4 1 -0.000109269 0.000161422 -0.000219618 5 6 -0.004904479 0.000866933 0.000202036 6 1 -0.000060997 -0.000132671 0.000042063 7 1 0.000362399 -0.000873116 -0.000326392 8 1 -0.000042774 0.000094431 -0.000325260 9 6 -0.000388334 0.001051962 0.001215705 10 6 0.000476866 -0.000683848 -0.000037351 11 1 0.000290840 -0.000251988 0.000154183 12 1 0.000089499 0.000146463 0.000158847 13 6 0.005010323 0.000492971 -0.000624873 14 1 0.000062667 -0.000084744 -0.000044451 15 1 -0.000309560 -0.000810538 0.000279592 16 1 -0.000113262 0.000109684 0.000593273 ------------------------------------------------------------------- Cartesian Forces: Max 0.005010323 RMS 0.001121776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000257064 Magnitude of corrector gradient = 0.0055540080 Magnitude of analytic gradient = 0.0077718919 Magnitude of difference = 0.0038670856 Angle between gradients (degrees)= 27.9011 Pt 24 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735175 -1.171653 -0.264468 2 6 0 -1.501067 0.006875 0.282399 3 1 0 -1.214612 -2.098271 0.034051 4 1 0 -0.719891 -1.141365 -1.348151 5 6 0 -1.605037 1.168576 -0.327739 6 1 0 -1.934782 -0.124897 1.258769 7 1 0 -2.120301 1.998502 0.116110 8 1 0 -1.171307 1.339822 -1.294583 9 6 0 0.734321 -1.172193 0.264489 10 6 0 1.501146 0.005798 -0.282307 11 1 0 1.213322 -2.099173 -0.033938 12 1 0 0.718934 -1.141928 1.348122 13 6 0 1.605806 1.167378 0.327618 14 1 0 1.935030 -0.126285 -1.258552 15 1 0 2.121932 1.996912 -0.116142 16 1 0 1.171521 1.339100 1.294435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508172 0.000000 3 H 1.085170 2.139013 0.000000 4 H 1.084214 2.141818 1.752398 0.000000 5 C 2.497466 1.316293 3.309927 2.675921 0.000000 6 H 2.203408 1.076462 2.431622 3.050442 2.073358 7 H 3.480416 2.092291 4.196494 3.736840 1.072975 8 H 2.749337 2.091019 3.686140 2.522486 1.073421 9 C 1.561799 2.527347 2.170038 2.171703 3.361924 10 C 2.527419 3.054862 3.450005 2.717538 3.317000 11 H 2.170271 3.450132 2.428885 2.526235 4.325234 12 H 2.171581 2.717337 2.525862 3.056159 3.680732 13 C 3.361819 3.316847 4.324975 3.680675 3.277042 14 H 3.034962 3.768159 3.934437 2.843769 3.882673 15 H 4.269059 4.152734 5.284468 4.409375 3.823769 16 H 3.517037 3.153057 4.370094 4.088204 3.220217 6 7 8 9 10 6 H 0.000000 7 H 2.418452 0.000000 8 H 3.041036 1.823322 0.000000 9 C 3.034721 4.268980 3.517434 0.000000 10 C 3.767971 4.152648 3.153780 1.508201 0.000000 11 H 3.934389 5.284552 4.370626 1.085261 2.139027 12 H 2.843334 4.409242 4.088519 1.084165 2.141830 13 C 3.882368 3.823529 3.220812 2.497412 1.316142 14 H 4.616530 4.780180 3.435127 2.203470 1.076454 15 H 4.780103 4.248586 3.558920 3.480455 2.092252 16 H 3.434193 3.557998 3.491684 2.749277 2.091044 11 12 13 14 15 11 H 0.000000 12 H 1.752377 0.000000 13 C 3.309853 2.675980 0.000000 14 H 2.431631 3.050438 2.073135 0.000000 15 H 4.196456 3.736949 1.073049 2.418263 0.000000 16 H 3.686197 2.522542 1.073698 3.041059 1.823657 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): 4.8126933 2.9953554 2.0925621 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 224.1318013110 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) = -231.688097970 A.U. after 9 cycles Convg = 0.3979D-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 Calling FoFJK, ICntrl= 2147 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 0.000057478 0.000722715 -0.000903259 2 6 -0.000972935 -0.000037710 -0.000412899 3 1 0.000116111 0.000137806 -0.000210205 4 1 0.000199198 0.000140676 0.000059250 5 6 -0.003085616 -0.001158653 -0.000077679 6 1 0.000059720 -0.000062498 0.000012683 7 1 -0.000690754 0.000258367 0.000219950 8 1 -0.000459462 -0.000013990 0.000060718 9 6 -0.000010443 0.000704656 0.000846165 10 6 0.000960832 -0.000201184 0.000317178 11 1 -0.000167490 0.000184865 0.000215612 12 1 -0.000190731 0.000150294 -0.000023500 13 6 0.003014226 -0.000924648 0.000340190 14 1 -0.000052883 -0.000088071 -0.000016528 15 1 0.000655139 0.000219639 -0.000190950 16 1 0.000567611 -0.000032262 -0.000236723 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085616 RMS 0.000759516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000070883 Magnitude of corrector gradient = 0.0061752249 Magnitude of analytic gradient = 0.0052620800 Magnitude of difference = 0.0020669943 Angle between gradients (degrees)= 18.7216 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000249044 Current lowest Hessian eigenvalue = 0.0003071212 Pt 24 Step number 3 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 = 0.31136 NET REACTION COORDINATE UP TO THIS POINT = 7.50760 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733601 -1.165306 -0.269813 2 6 0 -1.508658 0.004467 0.280469 3 1 0 -1.210238 -2.095867 0.017850 4 1 0 -0.706946 -1.126964 -1.352609 5 6 0 -1.630357 1.164494 -0.327385 6 1 0 -1.935035 -0.132862 1.259362 7 1 0 -2.162366 1.986372 0.118150 8 1 0 -1.208048 1.341787 -1.297935 9 6 0 0.732738 -1.165652 0.269929 10 6 0 1.508334 0.003352 -0.280886 11 1 0 1.207824 -2.096701 -0.017898 12 1 0 0.706793 -1.126969 1.352901 13 6 0 1.631499 1.163529 0.327727 14 1 0 1.933528 -0.134624 -1.260186 15 1 0 2.163316 1.984976 -0.118191 16 1 0 1.211210 1.340968 1.298188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507280 0.000000 3 H 1.084378 2.137621 0.000000 4 H 1.083803 2.142387 1.752208 0.000000 5 C 2.497089 1.315279 3.305396 2.674799 0.000000 6 H 2.201763 1.076517 2.433119 3.052677 2.072132 7 H 3.482091 2.093234 4.193003 3.738213 1.075647 8 H 2.750936 2.090490 3.680864 2.519687 1.073193 9 C 1.562521 2.528467 2.168871 2.169520 3.372030 10 C 2.528271 3.068771 3.447694 2.708075 3.346908 11 H 2.167969 3.447202 2.418327 2.527486 4.334333 12 H 2.170116 2.708962 2.529057 3.052612 3.679189 13 C 3.372569 3.347572 4.335338 3.679431 3.326992 14 H 3.026007 3.773805 3.919581 2.822301 3.906290 15 H 4.282452 4.191030 5.296475 4.409803 3.887018 16 H 3.538690 3.196822 4.394828 4.098382 3.278436 6 7 8 9 10 6 H 0.000000 7 H 2.417684 0.000000 8 H 3.040208 1.825241 0.000000 9 C 3.026986 4.282513 3.537245 0.000000 10 C 3.774613 4.191137 3.194452 1.507155 0.000000 11 H 3.919900 5.296052 4.392963 1.084160 2.137683 12 H 2.824226 4.410166 4.097353 1.083973 2.142277 13 C 3.907523 3.887724 3.276824 2.497238 1.315899 14 H 4.616698 4.814018 3.471413 2.201401 1.076502 15 H 4.814496 4.332134 3.629268 3.481903 2.093396 16 H 3.474556 3.631811 3.548615 2.751253 2.090687 11 12 13 14 15 11 H 0.000000 12 H 1.752285 0.000000 13 C 3.305761 2.674405 0.000000 14 H 2.433037 3.052515 2.073135 0.000000 15 H 4.193221 3.737615 1.075382 2.418606 0.000000 16 H 3.680986 2.519552 1.072344 3.040459 1.824111 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): 4.8446300 2.9424923 2.0735381 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 223.7728059352 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) = -231.688606717 A.U. after 9 cycles Convg = 0.8135D-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 Calling FoFJK, ICntrl= 2147 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 0.001354114 0.000799875 -0.000920880 2 6 -0.000419531 -0.000691548 0.000445177 3 1 -0.000283053 -0.000301939 -0.000117695 4 1 -0.000293940 0.000184255 -0.000268491 5 6 -0.004839151 0.001180298 -0.000142619 6 1 -0.000035538 -0.000140654 -0.000031674 7 1 0.000791742 -0.001058486 -0.000411179 8 1 -0.000052396 0.000097974 -0.000032126 9 6 -0.001505215 0.000759824 0.001118227 10 6 0.000452195 -0.000044820 0.000009338 11 1 0.000454540 -0.000402427 0.000114972 12 1 0.000240979 0.000151017 0.000139919 13 6 0.005006925 0.000294687 -0.000827913 14 1 0.000049647 -0.000021255 0.000031268 15 1 -0.000663082 -0.000921761 0.000309415 16 1 -0.000258237 0.000114959 0.000584258 ------------------------------------------------------------------- Cartesian Forces: Max 0.005006925 RMS 0.001152606 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732341 -1.166070 -0.270523 2 6 0 -1.507560 0.004739 0.281286 3 1 0 -1.212386 -2.096484 0.016142 4 1 0 -0.710372 -1.126063 -1.354049 5 6 0 -1.632015 1.165025 -0.328076 6 1 0 -1.933188 -0.133516 1.260406 7 1 0 -2.153411 1.987666 0.119998 8 1 0 -1.206058 1.342490 -1.297313 9 6 0 0.731489 -1.166589 0.270565 10 6 0 1.507644 0.003804 -0.281067 11 1 0 1.211590 -2.097302 -0.015922 12 1 0 0.709160 -1.126687 1.353935 13 6 0 1.632732 1.163689 0.327803 14 1 0 1.933517 -0.134522 -1.260068 15 1 0 2.155216 1.986004 -0.120121 16 1 0 1.205929 1.341633 1.297233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508725 0.000000 3 H 1.085491 2.138356 0.000000 4 H 1.084487 2.142088 1.752472 0.000000 5 C 2.499346 1.316463 3.306360 2.674160 0.000000 6 H 2.202713 1.076545 2.433309 3.052180 2.073689 7 H 3.481092 2.091683 4.192446 3.735035 1.072084 8 H 2.751651 2.091042 3.681270 2.518468 1.073478 9 C 1.560633 2.526947 2.169812 2.172550 3.373566 10 C 2.527104 3.067197 3.449364 2.710624 3.347851 11 H 2.170457 3.449737 2.424188 2.535316 4.338929 12 H 2.172174 2.710082 2.534272 3.057490 3.682689 13 C 3.373328 3.347650 4.338266 3.682624 3.329978 14 H 3.024912 3.773086 3.921060 2.825267 3.907743 15 H 4.277403 4.183595 5.293961 4.406714 3.880769 16 H 3.536004 3.190996 4.394325 4.097686 3.275171 6 7 8 9 10 6 H 0.000000 7 H 2.418355 0.000000 8 H 3.041256 1.822773 0.000000 9 C 3.024488 4.277224 3.536638 0.000000 10 C 3.772841 4.183287 3.192024 1.508820 0.000000 11 H 3.921110 5.294211 4.395356 1.085725 2.138363 12 H 2.824383 4.406371 4.098050 1.084334 2.142153 13 C 3.907464 3.880335 3.275928 2.499142 1.315941 14 H 4.615647 4.807416 3.469854 2.202924 1.076543 15 H 4.807626 4.315313 3.619123 3.481160 2.091499 16 H 3.468642 3.617790 3.542507 2.751421 2.090897 11 12 13 14 15 11 H 0.000000 12 H 1.752438 0.000000 13 C 3.305989 2.674276 0.000000 14 H 2.433430 3.052287 2.072959 0.000000 15 H 4.192216 3.735340 1.072301 2.417697 0.000000 16 H 3.681125 2.518451 1.074067 3.041087 1.823528 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): 4.8396177 2.9432597 2.0734334 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 223.7404786658 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) = -231.688617328 A.U. after 9 cycles Convg = 0.7227D-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 Calling FoFJK, ICntrl= 2147 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 -0.000521380 0.000691432 -0.000787895 2 6 -0.000801484 0.000046672 -0.000618708 3 1 0.000224957 0.000247060 -0.000208587 4 1 0.000351963 0.000099642 0.000251704 5 6 -0.001983097 -0.001807136 -0.000022673 6 1 0.000087402 0.000021751 0.000007221 7 1 -0.001081959 0.000707854 0.000439134 8 1 -0.000461348 -0.000048471 -0.000035447 9 6 0.000658118 0.000659991 0.000610412 10 6 0.000741372 -0.000515947 0.000276545 11 1 -0.000365761 0.000361956 0.000224279 12 1 -0.000320855 0.000126676 -0.000140960 13 6 0.001903548 -0.001056895 0.000718425 14 1 -0.000086539 -0.000056886 -0.000012573 15 1 0.000980463 0.000595285 -0.000358025 16 1 0.000674601 -0.000072984 -0.000342852 ------------------------------------------------------------------- Cartesian Forces: Max 0.001983097 RMS 0.000675700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000243632 Magnitude of corrector gradient = 0.0053329069 Magnitude of analytic gradient = 0.0046813857 Magnitude of difference = 0.0037790225 Angle between gradients (degrees)= 43.7400 Pt 25 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733520 -1.165445 -0.270397 2 6 0 -1.507762 0.004552 0.280659 3 1 0 -1.211099 -2.096099 0.016470 4 1 0 -0.707393 -1.126185 -1.353121 5 6 0 -1.630467 1.164605 -0.327537 6 1 0 -1.933243 -0.132828 1.259842 7 1 0 -2.160028 1.986678 0.119413 8 1 0 -1.208258 1.342116 -1.297979 9 6 0 0.732650 -1.165950 0.270456 10 6 0 1.507575 0.003357 -0.280871 11 1 0 1.208953 -2.096945 -0.016563 12 1 0 0.706864 -1.126491 1.353297 13 6 0 1.631488 1.163609 0.327718 14 1 0 1.932567 -0.134511 -1.260207 15 1 0 2.161188 1.985215 -0.119451 16 1 0 1.210480 1.341258 1.298071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507318 0.000000 3 H 1.084662 2.137882 0.000000 4 H 1.083751 2.142055 1.752207 0.000000 5 C 2.497381 1.315554 3.305511 2.674250 0.000000 6 H 2.201650 1.076432 2.433495 3.052384 2.072385 7 H 3.481775 2.092910 4.192867 3.737436 1.075176 8 H 2.751210 2.090664 3.680910 2.519209 1.073092 9 C 1.562747 2.527771 2.169757 2.170555 3.372448 10 C 2.527590 3.067177 3.447798 2.707705 3.346339 11 H 2.169177 3.447489 2.420277 2.530048 4.335519 12 H 2.170854 2.708207 2.530974 3.053658 3.679327 13 C 3.372757 3.346717 4.336227 3.679502 3.327117 14 H 3.024991 3.772198 3.919230 2.821603 3.905482 15 H 4.281212 4.188593 5.296028 4.408119 3.885016 16 H 3.538755 3.195426 4.395676 4.098211 3.277924 6 7 8 9 10 6 H 0.000000 7 H 2.417502 0.000000 8 H 3.040314 1.824918 0.000000 9 C 3.025427 4.281293 3.538009 0.000000 10 C 3.772475 4.188687 3.194140 1.507232 0.000000 11 H 3.919230 5.295706 4.394551 1.084434 2.137826 12 H 2.822457 4.408329 4.097679 1.083866 2.142008 13 C 3.906009 3.885412 3.277028 2.497605 1.316024 14 H 4.614666 4.811666 3.470827 2.201499 1.076441 15 H 4.811748 4.327814 3.627075 3.481751 2.093090 16 H 3.472374 3.628516 3.548207 2.751437 2.090766 11 12 13 14 15 11 H 0.000000 12 H 1.752253 0.000000 13 C 3.305794 2.674191 0.000000 14 H 2.433396 3.052340 2.072986 0.000000 15 H 4.193014 3.737213 1.074979 2.418022 0.000000 16 H 3.680965 2.519219 1.072563 3.040410 1.824252 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): 4.8431339 2.9437139 2.0740693 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 223.7768284139 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) = -231.688613405 A.U. after 9 cycles Convg = 0.5970D-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 Calling FoFJK, ICntrl= 2147 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 0.001243631 0.000662365 -0.000669776 2 6 -0.000616844 -0.000465994 0.000128932 3 1 -0.000160706 -0.000142378 -0.000124760 4 1 -0.000140193 0.000164289 -0.000284603 5 6 -0.004395527 0.000672483 0.000159648 6 1 -0.000034023 -0.000109158 0.000038151 7 1 0.000506646 -0.000821788 -0.000350272 8 1 -0.000099241 0.000075177 -0.000134723 9 6 -0.001376380 0.000717500 0.000805148 10 6 0.000693749 0.000053275 0.000174762 11 1 0.000288027 -0.000260033 0.000112987 12 1 0.000119733 0.000139824 0.000198459 13 6 0.004458083 -0.000017609 -0.000776934 14 1 0.000023150 -0.000048724 -0.000033032 15 1 -0.000416458 -0.000723761 0.000278329 16 1 -0.000093646 0.000104532 0.000477684 ------------------------------------------------------------------- Cartesian Forces: Max 0.004458083 RMS 0.001015019 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000247380 Magnitude of corrector gradient = 0.0050761283 Magnitude of analytic gradient = 0.0070322558 Magnitude of difference = 0.0038331485 Angle between gradients (degrees)= 32.0276 Pt 25 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732642 -1.165927 -0.270464 2 6 0 -1.507753 0.004834 0.280837 3 1 0 -1.212471 -2.096226 0.016205 4 1 0 -0.709553 -1.126123 -1.353737 5 6 0 -1.631385 1.164853 -0.328089 6 1 0 -1.933885 -0.132935 1.259792 7 1 0 -2.154274 1.987559 0.119490 8 1 0 -1.205727 1.342151 -1.297624 9 6 0 0.731700 -1.166437 0.270468 10 6 0 1.507665 0.003806 -0.280855 11 1 0 1.211093 -2.097131 -0.016091 12 1 0 0.708691 -1.126589 1.353710 13 6 0 1.632408 1.163524 0.328101 14 1 0 1.933265 -0.134124 -1.259988 15 1 0 2.156085 1.985900 -0.119412 16 1 0 1.206614 1.341127 1.297821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508447 0.000000 3 H 1.085297 2.138147 0.000000 4 H 1.084250 2.141966 1.752360 0.000000 5 C 2.498720 1.315949 3.305853 2.674005 0.000000 6 H 2.202667 1.076532 2.433405 3.052203 2.072951 7 H 3.481031 2.091703 4.192249 3.735322 1.072652 8 H 2.751241 2.090737 3.680846 2.518276 1.073601 9 C 1.561059 2.527278 2.170013 2.171838 3.373034 10 C 2.527323 3.067287 3.449278 2.709958 3.347223 11 H 2.170242 3.449427 2.423779 2.533977 4.337923 12 H 2.171849 2.709944 2.533768 3.056417 3.681727 13 C 3.373141 3.347448 4.337808 3.681826 3.329104 14 H 3.025034 3.772805 3.920990 2.824418 3.906726 15 H 4.278034 4.184320 5.294272 4.406828 3.881056 16 H 3.536319 3.191822 4.394304 4.097534 3.275500 6 7 8 9 10 6 H 0.000000 7 H 2.417716 0.000000 8 H 3.040801 1.823323 0.000000 9 C 3.025266 4.277772 3.536319 0.000000 10 C 3.773137 4.183940 3.191784 1.508491 0.000000 11 H 3.921331 5.294221 4.394544 1.085415 2.138222 12 H 2.824779 4.406561 4.097469 1.084220 2.141952 13 C 3.907339 3.880916 3.275652 2.498662 1.315801 14 H 4.615641 4.807543 3.469017 2.202662 1.076504 15 H 4.808277 4.316975 3.619997 3.481107 2.091700 16 H 3.469444 3.619656 3.543407 2.751159 2.090760 11 12 13 14 15 11 H 0.000000 12 H 1.752346 0.000000 13 C 3.305730 2.673900 0.000000 14 H 2.433559 3.052210 2.072783 0.000000 15 H 4.192235 3.735322 1.072758 2.417657 0.000000 16 H 3.680761 2.518069 1.073872 3.040850 1.823672 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): 4.8409522 2.9435604 2.0737278 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 223.7582502465 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) = -231.688619007 A.U. after 9 cycles Convg = 0.4761D-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 Calling FoFJK, ICntrl= 2147 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 -0.000161363 0.000712442 -0.000759820 2 6 -0.000725241 -0.000381106 -0.000213468 3 1 0.000177535 0.000139884 -0.000183827 4 1 0.000222628 0.000108198 0.000073719 5 6 -0.002408844 -0.000942010 -0.000383540 6 1 0.000084072 -0.000052777 0.000018442 7 1 -0.000789927 0.000421384 0.000289025 8 1 -0.000447685 -0.000018629 0.000074463 9 6 0.000227840 0.000689061 0.000722609 10 6 0.000680954 -0.000554779 0.000131670 11 1 -0.000231968 0.000205091 0.000187283 12 1 -0.000230231 0.000115671 -0.000051877 13 6 0.002358725 -0.000694405 0.000621571 14 1 -0.000053027 -0.000072023 -0.000029669 15 1 0.000739333 0.000365900 -0.000253457 16 1 0.000557199 -0.000041901 -0.000243123 ------------------------------------------------------------------- Cartesian Forces: Max 0.002408844 RMS 0.000637585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000101346 Magnitude of corrector gradient = 0.0052422256 Magnitude of analytic gradient = 0.0044173200 Magnitude of difference = 0.0024103399 Angle between gradients (degrees)= 27.2211 Pt 25 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733042 -1.165768 -0.270264 2 6 0 -1.507344 0.004560 0.281110 3 1 0 -1.211016 -2.096161 0.017001 4 1 0 -0.708825 -1.126533 -1.353280 5 6 0 -1.631065 1.164820 -0.327906 6 1 0 -1.932075 -0.132910 1.260599 7 1 0 -2.157330 1.987463 0.119561 8 1 0 -1.207578 1.342011 -1.297882 9 6 0 0.732255 -1.166224 0.270338 10 6 0 1.507363 0.003561 -0.281054 11 1 0 1.209659 -2.096893 -0.016914 12 1 0 0.707836 -1.126989 1.353306 13 6 0 1.631768 1.163691 0.327790 14 1 0 1.932275 -0.134238 -1.260464 15 1 0 2.158493 1.985914 -0.119769 16 1 0 1.208715 1.341222 1.297773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507722 0.000000 3 H 1.084718 2.137894 0.000000 4 H 1.083997 2.142017 1.752154 0.000000 5 C 2.498280 1.316210 3.305964 2.674363 0.000000 6 H 2.201821 1.076426 2.433272 3.052211 2.073175 7 H 3.481870 2.092960 4.193091 3.736897 1.074208 8 H 2.751388 2.090897 3.681026 2.519034 1.073122 9 C 1.561840 2.527183 2.169162 2.171272 3.372972 10 C 2.527223 3.066673 3.447789 2.708924 3.346707 11 H 2.169163 3.447757 2.420913 2.531413 4.336496 12 H 2.171086 2.708695 2.531205 3.054920 3.680940 13 C 3.372888 3.346608 4.336432 3.680965 3.328066 14 H 3.024643 3.771829 3.919354 2.822884 3.905716 15 H 4.279803 4.186266 5.294868 4.407991 3.883075 16 H 3.537535 3.193312 4.394437 4.098153 3.276935 6 7 8 9 10 6 H 0.000000 7 H 2.418406 0.000000 8 H 3.040742 1.824221 0.000000 9 C 3.024402 4.279974 3.537444 0.000000 10 C 3.771611 4.186446 3.193163 1.507721 0.000000 11 H 3.919154 5.295017 4.394312 1.084699 2.137827 12 H 2.822396 4.408074 4.097996 1.083953 2.142082 13 C 3.905417 3.883197 3.276660 2.498185 1.316081 14 H 4.613997 4.809465 3.469783 2.201908 1.076468 15 H 4.809114 4.322454 3.623948 3.481711 2.092775 16 H 3.469728 3.624371 3.546251 2.751350 2.090747 11 12 13 14 15 11 H 0.000000 12 H 1.752153 0.000000 13 C 3.305814 2.674425 0.000000 14 H 2.433229 3.052310 2.073036 0.000000 15 H 4.192871 3.736913 1.074150 2.418141 0.000000 16 H 3.680902 2.519133 1.073013 3.040576 1.824042 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): 4.8412299 2.9441545 2.0740845 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 223.7687497469 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) = -231.688619027 A.U. after 8 cycles Convg = 0.7997D-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 Calling FoFJK, ICntrl= 2147 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 0.000651741 0.000783404 -0.000753841 2 6 -0.000762955 0.000130636 -0.000341005 3 1 -0.000141076 -0.000134831 -0.000128697 4 1 0.000047133 0.000142103 -0.000101650 5 6 -0.003506258 -0.000529838 0.000430831 6 1 -0.000034151 -0.000046350 0.000046192 7 1 -0.000021327 -0.000380191 -0.000107512 8 1 -0.000232485 0.000039928 -0.000186196 9 6 -0.000658740 0.000774725 0.000702732 10 6 0.000761140 -0.000010175 0.000250219 11 1 0.000140764 -0.000151853 0.000134595 12 1 -0.000022751 0.000149179 0.000132966 13 6 0.003555920 -0.000423519 -0.000394020 14 1 -0.000001994 -0.000053898 -0.000027708 15 1 0.000049338 -0.000344683 0.000091698 16 1 0.000175700 0.000055363 0.000251396 ------------------------------------------------------------------- Cartesian Forces: Max 0.003555920 RMS 0.000802382 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000050094 Magnitude of corrector gradient = 0.0047500285 Magnitude of analytic gradient = 0.0055590670 Magnitude of difference = 0.0017198548 Angle between gradients (degrees)= 16.9842 Pt 25 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733081 -1.165792 -0.270368 2 6 0 -1.507949 0.004928 0.280679 3 1 0 -1.212661 -2.096096 0.016587 4 1 0 -0.709073 -1.126540 -1.353404 5 6 0 -1.630977 1.164614 -0.327928 6 1 0 -1.934118 -0.132468 1.259676 7 1 0 -2.155035 1.987571 0.119385 8 1 0 -1.205831 1.341776 -1.297694 9 6 0 0.732135 -1.166329 0.270399 10 6 0 1.507708 0.003757 -0.280863 11 1 0 1.210795 -2.097036 -0.016562 12 1 0 0.708529 -1.126875 1.353527 13 6 0 1.632156 1.163472 0.328088 14 1 0 1.933081 -0.133911 -1.260123 15 1 0 2.156765 1.986037 -0.119318 16 1 0 1.207348 1.340830 1.297955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508197 0.000000 3 H 1.085268 2.138047 0.000000 4 H 1.084012 2.142113 1.752289 0.000000 5 C 2.498064 1.315451 3.305437 2.674116 0.000000 6 H 2.202563 1.076537 2.433436 3.052393 2.072391 7 H 3.481028 2.091796 4.192252 3.735987 1.073305 8 H 2.750779 2.090382 3.680536 2.518423 1.073583 9 C 1.561822 2.527830 2.170511 2.171496 3.372772 10 C 2.527665 3.067494 3.449387 2.709619 3.346812 11 H 2.170320 3.449373 2.423683 2.532766 4.337163 12 H 2.171818 2.710121 2.533332 3.055662 3.681237 13 C 3.373124 3.347347 4.337604 3.681430 3.328423 14 H 3.025362 3.772802 3.921206 2.824003 3.906106 15 H 4.278791 4.185083 5.294839 4.407281 3.881397 16 H 3.536673 3.192542 4.394407 4.097595 3.275765 6 7 8 9 10 6 H 0.000000 7 H 2.417360 0.000000 8 H 3.040384 1.823774 0.000000 9 C 3.025962 4.278509 3.536271 0.000000 10 C 3.773326 4.184663 3.191792 1.508146 0.000000 11 H 3.921581 5.294460 4.393952 1.085209 2.138071 12 H 2.825109 4.407139 4.097314 1.084104 2.142019 13 C 3.907126 3.881432 3.275536 2.498267 1.315769 14 H 4.615693 4.807954 3.468693 2.202421 1.076497 15 H 4.808847 4.318402 3.620869 3.481216 2.092082 16 H 3.469997 3.621176 3.544126 2.750917 2.090609 11 12 13 14 15 11 H 0.000000 12 H 1.752321 0.000000 13 C 3.305638 2.674004 0.000000 14 H 2.433517 3.052322 2.072721 0.000000 15 H 4.192482 3.735891 1.073313 2.417778 0.000000 16 H 3.680610 2.518229 1.073573 3.040611 1.823828 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): 4.8418621 2.9435398 2.0738181 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 223.7647875036 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) = -231.688618267 A.U. after 9 cycles Convg = 0.2568D-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 Calling FoFJK, ICntrl= 2147 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 0.000252976 0.000600651 -0.000604659 2 6 -0.000623714 -0.000835416 0.000140903 3 1 0.000180673 0.000126739 -0.000184140 4 1 0.000104109 0.000152637 -0.000093146 5 6 -0.002877839 -0.000030329 -0.000577768 6 1 0.000075886 -0.000102609 0.000008474 7 1 -0.000484253 0.000083411 0.000113913 8 1 -0.000403327 0.000009333 0.000084098 9 6 -0.000300434 0.000637415 0.000706907 10 6 0.000676767 -0.000472734 0.000069088 11 1 -0.000138955 0.000103245 0.000173993 12 1 -0.000136629 0.000136688 0.000025877 13 6 0.002817426 -0.000399913 0.000347484 14 1 -0.000041298 -0.000081767 -0.000026110 15 1 0.000477641 0.000072135 -0.000114450 16 1 0.000420970 0.000000514 -0.000070464 ------------------------------------------------------------------- Cartesian Forces: Max 0.002877839 RMS 0.000669530 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000021802 Magnitude of corrector gradient = 0.0049216920 Magnitude of analytic gradient = 0.0046386410 Magnitude of difference = 0.0012841569 Angle between gradients (degrees)= 15.0635 Pt 25 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732774 -1.165883 -0.270284 2 6 0 -1.507292 0.004571 0.281165 3 1 0 -1.211006 -2.096190 0.017178 4 1 0 -0.709538 -1.126626 -1.353501 5 6 0 -1.631200 1.164961 -0.328135 6 1 0 -1.932048 -0.132862 1.260664 7 1 0 -2.155672 1.987938 0.119536 8 1 0 -1.206878 1.341981 -1.297885 9 6 0 0.731945 -1.166347 0.270330 10 6 0 1.507408 0.003642 -0.281000 11 1 0 1.209939 -2.096947 -0.017018 12 1 0 0.708338 -1.127192 1.353421 13 6 0 1.631855 1.163665 0.327931 14 1 0 1.932392 -0.134054 -1.260409 15 1 0 2.157004 1.986275 -0.119700 16 1 0 1.207597 1.341097 1.297750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507958 0.000000 3 H 1.084810 2.137914 0.000000 4 H 1.084176 2.141997 1.752223 0.000000 5 C 2.498670 1.316474 3.306194 2.674361 0.000000 6 H 2.202089 1.076441 2.433273 3.052205 2.073436 7 H 3.481837 2.092908 4.193206 3.736529 1.073672 8 H 2.751385 2.091007 3.681091 2.518821 1.073219 9 C 1.561303 2.526925 2.168814 2.171699 3.373072 10 C 2.527117 3.066667 3.447895 2.709726 3.346901 11 H 2.169137 3.447990 2.421186 2.532212 4.336924 12 H 2.171340 2.709176 2.531478 3.055780 3.681716 13 C 3.372852 3.346629 4.336483 3.681680 3.328356 14 H 3.024588 3.771882 3.919587 2.823767 3.905863 15 H 4.278971 4.185081 5.294218 4.407888 3.881815 16 H 3.536767 3.192235 4.393683 4.098072 3.276170 6 7 8 9 10 6 H 0.000000 7 H 2.418672 0.000000 8 H 3.040922 1.823884 0.000000 9 C 3.024188 4.279087 3.536954 0.000000 10 C 3.771634 4.185214 3.192578 1.508039 0.000000 11 H 3.919462 5.294551 4.394069 1.084925 2.137907 12 H 2.822930 4.407840 4.098083 1.084055 2.142109 13 C 3.905429 3.881780 3.276199 2.498422 1.316031 14 H 4.614077 4.808261 3.469164 2.202241 1.076482 15 H 4.807961 4.319307 3.622008 3.481658 2.092564 16 H 3.468616 3.621901 3.544998 2.751202 2.090723 11 12 13 14 15 11 H 0.000000 12 H 1.752179 0.000000 13 C 3.305842 2.674423 0.000000 14 H 2.433291 3.052333 2.072974 0.000000 15 H 4.192872 3.736628 1.073704 2.418153 0.000000 16 H 3.680865 2.518890 1.073325 3.040654 1.823950 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): 4.8404404 2.9443808 2.0741067 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 223.7651275598 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) = -231.688617469 A.U. after 9 cycles Convg = 0.2363D-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 Calling FoFJK, ICntrl= 2147 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 0.000271141 0.000812863 -0.000794868 2 6 -0.000816682 0.000375684 -0.000523478 3 1 -0.000109465 -0.000098302 -0.000150535 4 1 0.000155345 0.000123613 0.000030440 5 6 -0.003026862 -0.001074939 0.000439622 6 1 -0.000011429 -0.000037040 0.000042968 7 1 -0.000314604 -0.000131134 0.000026588 8 1 -0.000313834 0.000020076 -0.000154119 9 6 -0.000186116 0.000769573 0.000658187 10 6 0.000736244 -0.000133895 0.000234891 11 1 0.000037478 -0.000046115 0.000162770 12 1 -0.000120588 0.000146575 0.000057982 13 6 0.003080250 -0.000539802 -0.000075289 14 1 -0.000015117 -0.000069750 -0.000023351 15 1 0.000301227 -0.000140235 -0.000012660 16 1 0.000333013 0.000022828 0.000080851 ------------------------------------------------------------------- Cartesian Forces: Max 0.003080250 RMS 0.000722412 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000016125 Magnitude of corrector gradient = 0.0046996690 Magnitude of analytic gradient = 0.0050050183 Magnitude of difference = 0.0012917852 Angle between gradients (degrees)= 14.8700 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000065598 Current lowest Hessian eigenvalue = 0.0000065694 Pt 25 Step number 7 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 = 0.30718 NET REACTION COORDINATE UP TO THIS POINT = 7.81479 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 7 Calculating another point on the path. PES minimum detected within a second-order step. 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 0.31435 3 -0.00465 0.62857 4 -0.00964 0.94278 5 -0.01551 1.25700 6 -0.02167 1.57120 7 -0.02767 1.88539 8 -0.03325 2.19953 9 -0.03822 2.51356 10 -0.04256 2.82745 11 -0.04630 3.14129 12 -0.04955 3.45523 13 -0.05240 3.76933 14 -0.05491 4.08354 15 -0.05712 4.39780 16 -0.05907 4.71206 17 -0.06079 5.02606 18 -0.06230 5.33960 19 -0.06360 5.64569 20 -0.06477 5.95737 21 -0.06579 6.26670 22 -0.06668 6.57575 23 -0.06748 6.88869 24 -0.06817 7.19624 25 -0.06878 7.50760 26 -0.06930 7.81479 -------------------------------------------------------------------------- Total number of points: 25 Total number of gradient calculations: 69 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732774 -1.165883 -0.270284 2 6 0 -1.507292 0.004571 0.281165 3 1 0 -1.211006 -2.096190 0.017178 4 1 0 -0.709538 -1.126626 -1.353501 5 6 0 -1.631200 1.164961 -0.328135 6 1 0 -1.932048 -0.132862 1.260664 7 1 0 -2.155672 1.987938 0.119536 8 1 0 -1.206878 1.341981 -1.297885 9 6 0 0.731945 -1.166347 0.270330 10 6 0 1.507408 0.003642 -0.281000 11 1 0 1.209939 -2.096947 -0.017018 12 1 0 0.708338 -1.127192 1.353421 13 6 0 1.631855 1.163665 0.327931 14 1 0 1.932392 -0.134054 -1.260409 15 1 0 2.157004 1.986275 -0.119700 16 1 0 1.207597 1.341097 1.297750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507958 0.000000 3 H 1.084810 2.137914 0.000000 4 H 1.084176 2.141997 1.752223 0.000000 5 C 2.498670 1.316474 3.306194 2.674361 0.000000 6 H 2.202089 1.076441 2.433273 3.052205 2.073436 7 H 3.481837 2.092908 4.193206 3.736529 1.073672 8 H 2.751385 2.091007 3.681091 2.518821 1.073219 9 C 1.561303 2.526925 2.168814 2.171699 3.373072 10 C 2.527117 3.066667 3.447895 2.709726 3.346901 11 H 2.169137 3.447990 2.421186 2.532212 4.336924 12 H 2.171340 2.709176 2.531478 3.055780 3.681716 13 C 3.372852 3.346629 4.336483 3.681680 3.328356 14 H 3.024588 3.771882 3.919587 2.823767 3.905863 15 H 4.278971 4.185081 5.294218 4.407888 3.881815 16 H 3.536767 3.192235 4.393683 4.098072 3.276170 6 7 8 9 10 6 H 0.000000 7 H 2.418672 0.000000 8 H 3.040922 1.823884 0.000000 9 C 3.024188 4.279087 3.536954 0.000000 10 C 3.771634 4.185214 3.192578 1.508039 0.000000 11 H 3.919462 5.294551 4.394069 1.084925 2.137907 12 H 2.822930 4.407840 4.098083 1.084055 2.142109 13 C 3.905429 3.881780 3.276199 2.498422 1.316031 14 H 4.614077 4.808261 3.469164 2.202241 1.076482 15 H 4.807961 4.319307 3.622008 3.481658 2.092564 16 H 3.468616 3.621901 3.544998 2.751202 2.090723 11 12 13 14 15 11 H 0.000000 12 H 1.752179 0.000000 13 C 3.305842 2.674423 0.000000 14 H 2.433291 3.052333 2.072974 0.000000 15 H 4.192872 3.736628 1.073704 2.418153 0.000000 16 H 3.680865 2.518890 1.073325 3.040654 1.823950 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): 4.8404404 2.9443808 2.0741067 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16697 -11.16690 -11.16566 -11.16548 -11.15308 Alpha occ. eigenvalues -- -11.15286 -1.09846 -1.04275 -0.97388 -0.86566 Alpha occ. eigenvalues -- -0.75497 -0.74987 -0.65469 -0.63506 -0.60125 Alpha occ. eigenvalues -- -0.57744 -0.55820 -0.51431 -0.51117 -0.46696 Alpha occ. eigenvalues -- -0.46493 -0.35885 -0.35185 Alpha virt. eigenvalues -- 0.19021 0.19121 0.29225 0.29394 0.30728 Alpha virt. eigenvalues -- 0.33078 0.33303 0.35528 0.36624 0.37859 Alpha virt. eigenvalues -- 0.38603 0.38665 0.44130 0.50751 0.52565 Alpha virt. eigenvalues -- 0.59105 0.60527 0.86140 0.87035 0.92870 Alpha virt. eigenvalues -- 0.92961 0.96401 1.02430 1.04679 1.05241 Alpha virt. eigenvalues -- 1.07312 1.09085 1.11992 1.12747 1.18573 Alpha virt. eigenvalues -- 1.20311 1.20402 1.29578 1.31044 1.34832 Alpha virt. eigenvalues -- 1.34871 1.37091 1.39663 1.40510 1.44816 Alpha virt. eigenvalues -- 1.45498 1.53883 1.58286 1.62542 1.67352 Alpha virt. eigenvalues -- 1.74708 1.78946 1.97672 2.13510 2.35547 Alpha virt. eigenvalues -- 2.51332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.453167 0.278366 0.387546 0.391652 -0.085385 -0.039354 2 C 0.278366 5.291607 -0.044483 -0.047787 0.539689 0.401229 3 H 0.387546 -0.044483 0.503249 -0.023605 0.002431 -0.001740 4 H 0.391652 -0.047787 -0.023605 0.496689 0.000765 0.002140 5 C -0.085385 0.539689 0.002431 0.000765 5.188658 -0.042016 6 H -0.039354 0.401229 -0.001740 0.002140 -0.042016 0.461064 7 H 0.002565 -0.051098 -0.000055 0.000030 0.395693 -0.002175 8 H -0.002195 -0.053610 0.000043 0.001961 0.399485 0.002300 9 C 0.242281 -0.094017 -0.041954 -0.042049 -0.000054 0.000836 10 C -0.093971 -0.006591 0.003893 -0.001965 -0.000875 0.000074 11 H -0.041911 0.003892 -0.001494 -0.000802 -0.000041 -0.000043 12 H -0.042104 -0.001967 -0.000801 0.002870 0.000319 0.000994 13 C -0.000050 -0.000875 -0.000042 0.000319 -0.000529 -0.000021 14 H 0.000832 0.000074 -0.000043 0.000993 -0.000021 0.000003 15 H -0.000062 0.000030 0.000001 -0.000001 0.000161 0.000000 16 H -0.000050 0.000872 0.000001 0.000021 0.000643 0.000054 7 8 9 10 11 12 1 C 0.002565 -0.002195 0.242281 -0.093971 -0.041911 -0.042104 2 C -0.051098 -0.053610 -0.094017 -0.006591 0.003892 -0.001967 3 H -0.000055 0.000043 -0.041954 0.003893 -0.001494 -0.000801 4 H 0.000030 0.001961 -0.042049 -0.001965 -0.000802 0.002870 5 C 0.395693 0.399485 -0.000054 -0.000875 -0.000041 0.000319 6 H -0.002175 0.002300 0.000836 0.000074 -0.000043 0.000994 7 H 0.470860 -0.021791 -0.000062 0.000030 0.000001 -0.000001 8 H -0.021791 0.464971 -0.000050 0.000871 0.000001 0.000021 9 C -0.000062 -0.000050 5.453072 0.278449 0.387544 0.391653 10 C 0.000030 0.000871 0.278449 5.291605 -0.044494 -0.047774 11 H 0.000001 0.000001 0.387544 -0.044494 0.503283 -0.023613 12 H -0.000001 0.000021 0.391653 -0.047774 -0.023613 0.496705 13 C 0.000161 0.000643 -0.085424 0.539590 0.002434 0.000771 14 H 0.000000 0.000054 -0.039324 0.401262 -0.001741 0.002138 15 H -0.000001 0.000013 0.002568 -0.051136 -0.000055 0.000029 16 H 0.000013 0.000024 -0.002204 -0.053644 0.000043 0.001962 13 14 15 16 1 C -0.000050 0.000832 -0.000062 -0.000050 2 C -0.000875 0.000074 0.000030 0.000872 3 H -0.000042 -0.000043 0.000001 0.000001 4 H 0.000319 0.000993 -0.000001 0.000021 5 C -0.000529 -0.000021 0.000161 0.000643 6 H -0.000021 0.000003 0.000000 0.000054 7 H 0.000161 0.000000 -0.000001 0.000013 8 H 0.000643 0.000054 0.000013 0.000024 9 C -0.085424 -0.039324 0.002568 -0.002204 10 C 0.539590 0.401262 -0.051136 -0.053644 11 H 0.002434 -0.001741 -0.000055 0.000043 12 H 0.000771 0.002138 0.000029 0.001962 13 C 5.188723 -0.042075 0.395733 0.399512 14 H -0.042075 0.461089 -0.002183 0.002303 15 H 0.395733 -0.002183 0.470875 -0.021786 16 H 0.399512 0.002303 -0.021786 0.465012 Mulliken atomic charges: 1 1 C -0.451326 2 C -0.215329 3 H 0.217052 4 H 0.218769 5 C -0.398924 6 H 0.216657 7 H 0.205831 8 H 0.207260 9 C -0.451264 10 C -0.215324 11 H 0.216997 12 H 0.218797 13 C -0.398871 14 H 0.216638 15 H 0.205814 16 H 0.207223 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015505 2 C 0.001328 5 C 0.014168 9 C -0.015471 10 C 0.001315 13 C 0.014166 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.938102 2 C -0.491424 3 H 0.507064 4 H 0.387839 5 C -0.862710 6 H 0.488258 7 H 0.580982 8 H 0.328056 9 C -0.938099 10 C -0.491235 11 H 0.507082 12 H 0.387824 13 C -0.862865 14 H 0.488329 15 H 0.580964 16 H 0.328039 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043199 2 C -0.003167 3 H 0.000000 4 H 0.000000 5 C 0.046328 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.043194 10 C -0.002906 11 H 0.000000 12 H 0.000000 13 C 0.046138 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 650.9818 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.2586 Z= 0.0002 Tot= 0.2586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0683 YY= -36.9616 ZZ= -37.3413 XY= 0.0016 XZ= -2.3143 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2779 YY= 1.8288 ZZ= 1.4491 XY= 0.0016 XZ= -2.3143 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0124 YYY= 1.8194 ZZZ= 0.0001 XYY= -0.0020 XXY= 2.6013 XXZ= -0.0006 XZZ= -0.0007 YZZ= 0.4708 YYZ= -0.0001 XYZ= 0.4419 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -533.4320 YYYY= -298.2144 ZZZZ= -91.4286 XXXY= 0.0636 XXXZ= -28.8829 YYYX= 0.0246 YYYZ= 0.0100 ZZZX= -12.1887 ZZZY= 0.0104 XXYY= -121.3196 XXZZ= -96.6845 YYZZ= -67.4699 XXYZ= 0.0080 YYXZ= -5.1143 ZZXY= 0.0134 N-N= 2.237651275598D+02 E-N=-9.858967565180D+02 KE= 2.312917367433D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 34.037 0.003 61.608 -5.154 -0.005 46.357 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000271141 0.000812863 -0.000794868 2 6 -0.000816682 0.000375684 -0.000523478 3 1 -0.000109465 -0.000098302 -0.000150535 4 1 0.000155345 0.000123613 0.000030440 5 6 -0.003026862 -0.001074939 0.000439622 6 1 -0.000011429 -0.000037040 0.000042968 7 1 -0.000314604 -0.000131134 0.000026588 8 1 -0.000313834 0.000020076 -0.000154119 9 6 -0.000186116 0.000769573 0.000658187 10 6 0.000736244 -0.000133895 0.000234891 11 1 0.000037478 -0.000046115 0.000162770 12 1 -0.000120588 0.000146575 0.000057982 13 6 0.003080250 -0.000539802 -0.000075289 14 1 -0.000015117 -0.000069750 -0.000023351 15 1 0.000301227 -0.000140235 -0.000012660 16 1 0.000333013 0.000022828 0.000080851 ------------------------------------------------------------------- Cartesian Forces: Max 0.003080250 RMS 0.000722412 This type of calculation cannot be archived. WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 7 minutes 38.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 25 15:15:07 2012.