Entering Link 1 = C:\G09W\l1.exe PID= 1972. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 12-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\sp3609\Computational Labs\module 3\Chair TS\ICR chair 2 .chk --------------------------------------------------------------- # irc=(forward,maxpoints=100,calcfc) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=100,44=3,57=2/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=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=100,44=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=9,16=1,25=1,30=1,71=2/1,2,3; 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=100,44=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 ts other optimisation part 2 ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41268 -0.00004 -0.27733 H -1.80373 -0.00022 -1.27963 C -0.97672 1.20629 0.25649 H -1.30085 2.12569 -0.19893 H -0.82209 1.27857 1.31707 C -0.9767 -1.20618 0.25685 H -1.30095 -2.12577 -0.19809 H -0.82179 -1.27804 1.31742 C 1.41252 -0.00011 0.27742 H 1.80247 -0.00031 1.28015 C 0.97692 1.20625 -0.25658 H 1.3007 2.12562 0.19912 H 0.82276 1.2785 -1.31722 C 0.97677 -1.20624 -0.25694 H 1.30057 -2.12584 0.19829 H 0.82232 -1.27803 -1.31758 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 = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes 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 -1.412683 -0.000037 -0.277334 2 1 0 -1.803730 -0.000218 -1.279625 3 6 0 -0.976723 1.206292 0.256490 4 1 0 -1.300849 2.125690 -0.198926 5 1 0 -0.822087 1.278575 1.317074 6 6 0 -0.976699 -1.206185 0.256850 7 1 0 -1.300953 -2.125769 -0.198095 8 1 0 -0.821788 -1.278035 1.317425 9 6 0 1.412517 -0.000110 0.277417 10 1 0 1.802470 -0.000310 1.280146 11 6 0 0.976920 1.206248 -0.256582 12 1 0 1.300699 2.125621 0.199120 13 1 0 0.822756 1.278497 -1.317223 14 6 0 0.976767 -1.206240 -0.256944 15 1 0 1.300568 -2.125837 0.198287 16 1 0 0.822320 -1.278031 -1.317575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075875 0.000000 3 C 1.389337 2.121145 0.000000 4 H 2.130110 2.437270 1.075990 0.000000 5 H 2.127389 3.056433 1.074232 1.801408 0.000000 6 C 1.389326 2.121107 2.412477 3.378490 2.705921 7 H 2.130141 2.437306 3.378521 4.251459 3.756941 8 H 2.127367 3.056419 2.705821 3.756882 2.556610 9 C 2.879149 3.573322 2.676623 3.479695 2.776576 10 H 3.572527 4.422342 3.198074 4.042044 2.919796 11 C 2.676892 3.199092 2.019892 2.457016 2.391244 12 H 3.479636 4.042692 2.456646 2.631823 2.544312 13 H 2.777265 2.921465 2.391634 2.545196 3.105645 14 C 2.676717 3.198677 3.146435 4.036417 3.447856 15 H 3.479508 4.042172 4.036401 5.000064 4.165018 16 H 2.776798 2.920683 3.447622 4.164678 4.022646 6 7 8 9 10 6 C 0.000000 7 H 1.075988 0.000000 8 H 1.074234 1.801403 0.000000 9 C 2.676452 3.479577 2.776117 0.000000 10 H 3.197664 4.041536 2.919024 1.075885 0.000000 11 C 3.146438 4.036641 3.447392 1.389317 2.121049 12 H 4.036187 5.000069 4.164184 2.130109 2.437206 13 H 3.448100 4.165527 4.022654 2.127329 3.056389 14 C 2.019905 2.457032 2.391357 1.389306 2.121013 15 H 2.456652 2.631546 2.544727 2.130144 2.437251 16 H 2.391746 2.545621 3.105852 2.127303 3.056374 11 12 13 14 15 11 C 0.000000 12 H 1.075985 0.000000 13 H 1.074218 1.801485 0.000000 14 C 2.412489 3.378495 2.705888 0.000000 15 H 3.378528 4.251459 3.756936 1.075984 0.000000 16 H 2.705781 3.756869 2.556528 1.074219 1.801481 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): 4.5904840 4.0348637 2.4719058 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 231.7695463431 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.619321895 A.U. after 11 cycles Convg = 0.2995D-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=4652396. 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= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.87D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.33D-09 9.36D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 7.60D-12 4.86D-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 -- -11.17064 -11.17002 -11.16994 -11.16973 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10059 -1.03224 -0.95531 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74768 -0.65468 -0.63083 -0.60688 Alpha occ. eigenvalues -- -0.57223 -0.52889 -0.50786 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47909 -0.33723 -0.28106 Alpha virt. eigenvalues -- 0.14401 0.20690 0.28005 0.28796 0.30966 Alpha virt. eigenvalues -- 0.32785 0.33098 0.34112 0.37752 0.38019 Alpha virt. eigenvalues -- 0.38453 0.38823 0.41872 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57303 0.57357 0.87993 0.88838 0.89378 Alpha virt. eigenvalues -- 0.93600 0.97948 0.98262 1.06946 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09160 1.12103 1.14716 1.20024 Alpha virt. eigenvalues -- 1.26129 1.28945 1.29561 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34294 1.38367 1.40640 1.41959 1.43379 Alpha virt. eigenvalues -- 1.45963 1.48841 1.61253 1.62734 1.67691 Alpha virt. eigenvalues -- 1.77691 1.95876 2.00080 2.28260 2.30808 Alpha virt. eigenvalues -- 2.75410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303496 0.407689 0.438457 -0.044479 -0.049697 0.438454 2 H 0.407689 0.468915 -0.042431 -0.002382 0.002276 -0.042438 3 C 0.438457 -0.042431 5.373461 0.387647 0.397052 -0.112805 4 H -0.044479 -0.002382 0.387647 0.471754 -0.024083 0.003386 5 H -0.049697 0.002276 0.397052 -0.024083 0.474443 0.000551 6 C 0.438454 -0.042438 -0.112805 0.003386 0.000551 5.373489 7 H -0.044471 -0.002381 0.003386 -0.000062 -0.000042 0.387646 8 H -0.049701 0.002277 0.000552 -0.000042 0.001855 0.397051 9 C -0.052683 0.000011 -0.055866 0.001084 -0.006392 -0.055888 10 H 0.000012 0.000004 0.000220 -0.000017 0.000403 0.000217 11 C -0.055816 0.000219 0.093269 -0.010553 -0.021073 -0.018453 12 H 0.001084 -0.000017 -0.010577 -0.000291 -0.000569 0.000187 13 H -0.006372 0.000400 -0.021033 -0.000567 0.000964 0.000461 14 C -0.055839 0.000217 -0.018453 0.000187 0.000461 0.093269 15 H 0.001083 -0.000017 0.000187 0.000000 -0.000011 -0.010577 16 H -0.006377 0.000401 0.000462 -0.000011 -0.000005 -0.021028 7 8 9 10 11 12 1 C -0.044471 -0.049701 -0.052683 0.000012 -0.055816 0.001084 2 H -0.002381 0.002277 0.000011 0.000004 0.000219 -0.000017 3 C 0.003386 0.000552 -0.055866 0.000220 0.093269 -0.010577 4 H -0.000062 -0.000042 0.001084 -0.000017 -0.010553 -0.000291 5 H -0.000042 0.001855 -0.006392 0.000403 -0.021073 -0.000569 6 C 0.387646 0.397051 -0.055888 0.000217 -0.018453 0.000187 7 H 0.471731 -0.024082 0.001084 -0.000017 0.000187 0.000000 8 H -0.024082 0.474450 -0.006397 0.000404 0.000462 -0.000011 9 C 0.001084 -0.006397 5.303579 0.407687 0.438462 -0.044482 10 H -0.000017 0.000404 0.407687 0.468992 -0.042453 -0.002382 11 C 0.000187 0.000462 0.438462 -0.042453 5.373464 0.387650 12 H 0.000000 -0.000011 -0.044482 -0.002382 0.387650 0.471733 13 H -0.000011 -0.000005 -0.049698 0.002277 0.397036 -0.024069 14 C -0.010553 -0.021069 0.438459 -0.042460 -0.112808 0.003387 15 H -0.000292 -0.000567 -0.044473 -0.002381 0.003386 -0.000062 16 H -0.000566 0.000964 -0.049704 0.002278 0.000549 -0.000042 13 14 15 16 1 C -0.006372 -0.055839 0.001083 -0.006377 2 H 0.000400 0.000217 -0.000017 0.000401 3 C -0.021033 -0.018453 0.000187 0.000462 4 H -0.000567 0.000187 0.000000 -0.000011 5 H 0.000964 0.000461 -0.000011 -0.000005 6 C 0.000461 0.093269 -0.010577 -0.021028 7 H -0.000011 -0.010553 -0.000292 -0.000566 8 H -0.000005 -0.021069 -0.000567 0.000964 9 C -0.049698 0.438459 -0.044473 -0.049704 10 H 0.002277 -0.042460 -0.002381 0.002278 11 C 0.397036 -0.112808 0.003386 0.000549 12 H -0.024069 0.003387 -0.000062 -0.000042 13 H 0.474391 0.000548 -0.000042 0.001856 14 C 0.000548 5.373493 0.387649 0.397036 15 H -0.000042 0.387649 0.471708 -0.024067 16 H 0.001856 0.397036 -0.024067 0.474397 Mulliken atomic charges: 1 1 C -0.224840 2 H 0.207256 3 C -0.433529 4 H 0.218428 5 H 0.223867 6 C -0.433523 7 H 0.218442 8 H 0.223861 9 C -0.224782 10 H 0.207216 11 C -0.433529 12 H 0.218461 13 H 0.223863 14 C -0.433524 15 H 0.218475 16 H 0.223858 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017584 3 C 0.008766 6 C 0.008780 9 C -0.017567 11 C 0.008795 14 C 0.008809 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.373111 2 H 0.466953 3 C -0.980350 4 H 0.531999 5 H 0.401383 6 C -0.980280 7 H 0.532058 8 H 0.401312 9 C -0.372709 10 H 0.466608 11 C -0.980303 12 H 0.531928 13 H 0.401415 14 C -0.980230 15 H 0.531985 16 H 0.401341 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.093843 2 H 0.000000 3 C -0.046968 4 H 0.000000 5 H 0.000000 6 C -0.046910 7 H 0.000000 8 H 0.000000 9 C 0.093899 10 H 0.000000 11 C -0.046960 12 H 0.000000 13 H 0.000000 14 C -0.046904 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8297 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.0003 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3869 YY= -35.6395 ZZ= -36.8776 XY= 0.0003 XZ= 2.0262 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4189 YY= 3.3285 ZZ= 2.0904 XY= 0.0003 XZ= 2.0262 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0121 YYY= -0.0026 ZZZ= 0.0002 XYY= -0.0004 XXY= -0.0017 XXZ= -0.0074 XZZ= 0.0025 YZZ= 0.0013 YYZ= 0.0019 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6167 YYYY= -308.2430 ZZZZ= -86.4884 XXXY= 0.0017 XXXZ= 13.2091 YYYX= 0.0005 YYYZ= -0.0004 ZZZX= 2.6614 ZZZY= -0.0001 XXYY= -111.4662 XXZZ= -73.4687 YYZZ= -68.8285 XXYZ= -0.0001 YYXZ= 4.0315 ZZXY= 0.0001 N-N= 2.317695463431D+02 E-N=-1.001879321730D+03 KE= 2.312271145428D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.903 0.000 69.177 7.409 0.000 45.878 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 0.000187918 0.000001084 -0.000089510 2 1 -0.000083739 0.000002712 0.000038706 3 6 -0.000044556 -0.000029521 0.000077054 4 1 0.000027241 0.000011786 -0.000011104 5 1 -0.000059403 -0.000011401 0.000021105 6 6 -0.000048514 0.000027457 0.000074355 7 1 0.000028651 -0.000009606 -0.000017606 8 1 -0.000057741 0.000008048 0.000019219 9 6 -0.000179758 0.000000947 0.000127291 10 1 0.000114570 0.000002476 -0.000050690 11 6 0.000021690 -0.000034613 -0.000067080 12 1 -0.000011030 0.000011262 -0.000003097 13 1 0.000046433 0.000000921 -0.000029584 14 6 0.000024932 0.000032352 -0.000064071 15 1 -0.000011530 -0.000008876 0.000003128 16 1 0.000044836 -0.000005028 -0.000028114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187918 RMS 0.000058072 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412690 -0.006975 -0.277324 2 1 0 -1.803744 -0.003094 -1.279614 3 6 0 -0.953952 1.209777 0.253282 4 1 0 -1.300947 2.124576 -0.196724 5 1 0 -0.832637 1.280964 1.319905 6 6 0 -0.999483 -1.202698 0.260080 7 1 0 -1.300861 -2.126884 -0.200285 8 1 0 -0.811269 -1.275650 1.314609 9 6 0 1.412509 -0.007049 0.277423 10 1 0 1.802469 -0.003194 1.280149 11 6 0 0.954134 1.209737 -0.253362 12 1 0 1.300811 2.124509 0.196932 13 1 0 0.833276 1.280890 -1.320024 14 6 0 0.999537 -1.202753 -0.260155 15 1 0 1.300433 -2.126950 0.200493 16 1 0 0.811803 -1.275641 -1.314760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075882 0.000000 3 C 1.404446 2.131425 0.000000 4 H 2.135999 2.439762 1.076925 0.000000 5 H 2.132226 3.057671 1.075858 1.797543 0.000000 6 C 1.374517 2.111052 2.412915 3.371988 2.705484 7 H 2.124254 2.434816 3.385171 4.251462 3.760803 8 H 2.122615 3.055224 2.706312 3.753059 2.556709 9 C 2.879148 3.573326 2.661088 3.483028 2.790417 10 H 3.572532 4.422347 3.181762 4.042246 2.931625 11 C 2.661356 3.182772 1.974204 2.434241 2.381764 12 H 3.482991 4.042912 2.433899 2.631370 2.554259 13 H 2.791090 2.933278 2.382128 2.555097 3.121618 14 C 2.692400 3.215099 3.146433 4.045660 3.467319 15 H 3.476153 4.041954 4.027256 5.000043 4.173362 16 H 2.762997 2.908899 3.428404 4.156344 4.022670 6 7 8 9 10 6 C 0.000000 7 H 1.075586 0.000000 8 H 1.073675 1.805326 0.000000 9 C 2.692134 3.476246 2.762299 0.000000 10 H 3.214076 4.041336 2.907225 1.075892 0.000000 11 C 3.146440 4.027513 3.428167 1.404424 2.131322 12 H 4.045448 5.000082 4.155859 2.136000 2.439701 13 H 3.467556 4.173881 4.022650 2.132166 3.057631 14 C 2.065606 2.479805 2.400878 1.374498 2.110966 15 H 2.479396 2.631986 2.534807 2.124256 2.434756 16 H 2.401291 2.535748 3.089974 2.122550 3.055175 11 12 13 14 15 11 C 0.000000 12 H 1.076921 0.000000 13 H 1.075842 1.797620 0.000000 14 C 2.412926 3.371997 2.705447 0.000000 15 H 3.385172 4.251461 3.760796 1.075582 0.000000 16 H 2.706275 3.753047 2.556626 1.073661 1.805403 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): 4.5903861 4.0340305 2.4715773 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 231.7683336669 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.620548197 A.U. after 10 cycles Convg = 0.7782D-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 0.000127960 -0.003553583 -0.000438185 2 1 -0.000132970 -0.000129977 0.000058565 3 6 0.012636240 0.002304039 -0.001465430 4 1 0.000032626 -0.000185316 0.000156084 5 1 -0.000460114 0.000053843 -0.000234528 6 6 -0.012606535 0.001257977 0.002268499 7 1 -0.000029021 0.000083919 -0.000029259 8 1 0.000433575 0.000168835 -0.000482053 9 6 -0.000120175 -0.003554189 0.000475752 10 1 0.000163671 -0.000130612 -0.000070427 11 6 -0.012658619 0.002300728 0.001474583 12 1 -0.000015213 -0.000186074 -0.000170594 13 1 0.000446212 0.000066333 0.000226276 14 6 0.012583606 0.001263004 -0.002255900 15 1 0.000044691 0.000085047 0.000014699 16 1 -0.000445934 0.000156026 0.000471917 ------------------------------------------------------------------- Cartesian Forces: Max 0.012658619 RMS 0.003799345 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 0.31434 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412483 -0.013621 -0.277775 2 1 0 -1.805898 -0.005777 -1.279066 3 6 0 -0.931159 1.213530 0.250043 4 1 0 -1.301208 2.123373 -0.194181 5 1 0 -0.841738 1.282912 1.321581 6 6 0 -1.022367 -1.199788 0.263451 7 1 0 -1.302450 -2.127855 -0.201756 8 1 0 -0.800669 -1.272944 1.311018 9 6 0 1.412339 -0.013696 0.277874 10 1 0 1.805219 -0.005888 1.279379 11 6 0 0.931300 1.213484 -0.250106 12 1 0 1.301315 2.123305 0.194221 13 1 0 0.842107 1.282858 -1.321648 14 6 0 1.022381 -1.199835 -0.263504 15 1 0 1.302217 -2.127914 0.201800 16 1 0 0.800967 -1.272953 -1.311150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075835 0.000000 3 C 1.419917 2.142441 0.000000 4 H 2.141522 2.442328 1.078001 0.000000 5 H 2.136513 3.058380 1.077499 1.793049 0.000000 6 C 1.360921 2.102127 2.415078 3.366092 2.704822 7 H 2.118459 2.432544 3.392172 4.251235 3.763794 8 H 2.117657 3.053642 2.706519 3.748484 2.556207 9 C 2.878952 3.575076 2.645532 3.486150 2.802032 10 H 3.574688 4.425585 3.167693 4.044134 2.944345 11 C 2.645727 3.168219 1.928446 2.411456 2.370377 12 H 3.486249 4.044544 2.411379 2.631347 2.563178 13 H 2.802447 2.945221 2.370547 2.563484 3.134007 14 C 2.708481 3.233620 3.147122 4.055562 3.485895 15 H 3.474165 4.044355 4.019396 5.000807 4.181410 16 H 2.748298 2.898708 3.408838 4.147504 4.020223 6 7 8 9 10 6 C 0.000000 7 H 1.075255 0.000000 8 H 1.073266 1.808631 0.000000 9 C 2.708287 3.474161 2.747817 0.000000 10 H 3.233071 4.044022 2.897772 1.075839 0.000000 11 C 3.147132 4.019518 3.408687 1.419906 2.142411 12 H 4.055519 5.000875 4.147298 2.141518 2.442325 13 H 3.486020 4.181656 4.020171 2.136513 3.058398 14 C 2.111558 2.503972 2.409975 1.360912 2.102101 15 H 2.503779 2.635745 2.526553 2.118450 2.432526 16 H 2.410242 2.527049 3.072622 2.117663 3.053656 11 12 13 14 15 11 C 0.000000 12 H 1.078012 0.000000 13 H 1.077484 1.793065 0.000000 14 C 2.415074 3.366092 2.704798 0.000000 15 H 3.392159 4.251226 3.763770 1.075243 0.000000 16 H 2.706505 3.748473 2.556163 1.073281 1.808654 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): 4.5886227 4.0313603 2.4699345 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 231.7514873194 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.623964114 A.U. after 11 cycles Convg = 0.3695D-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 -0.000063128 -0.005363494 -0.000906642 2 1 -0.000165478 -0.000218723 0.000038889 3 6 0.022888421 0.004013422 -0.003068080 4 1 0.000122584 -0.000389166 0.000294902 5 1 -0.000508748 0.000100688 -0.000548458 6 6 -0.022669387 0.001422521 0.004356357 7 1 -0.000348991 0.000145128 0.000062698 8 1 0.000781746 0.000293085 -0.000994344 9 6 0.000083082 -0.005366091 0.000897120 10 1 0.000177000 -0.000217651 -0.000044654 11 6 -0.022895426 0.004016085 0.003091608 12 1 -0.000125047 -0.000396189 -0.000300645 13 1 0.000502089 0.000098880 0.000539407 14 6 0.022652279 0.001428399 -0.004360282 15 1 0.000354941 0.000139050 -0.000062368 16 1 -0.000785939 0.000294056 0.001004493 ------------------------------------------------------------------- Cartesian Forces: Max 0.022895426 RMS 0.006820709 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 0.62856 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412418 -0.019246 -0.278532 2 1 0 -1.808458 -0.007946 -1.278697 3 6 0 -0.908069 1.217298 0.246423 4 1 0 -1.300153 2.121902 -0.191809 5 1 0 -0.846885 1.284566 1.321146 6 6 0 -1.045340 -1.197925 0.267149 7 1 0 -1.308188 -2.128628 -0.201616 8 1 0 -0.790378 -1.270208 1.306503 9 6 0 1.412292 -0.019324 0.278621 10 1 0 1.807886 -0.008056 1.278966 11 6 0 0.908200 1.217248 -0.246477 12 1 0 1.300248 2.121826 0.191828 13 1 0 0.847208 1.284489 -1.321216 14 6 0 1.045343 -1.197972 -0.267196 15 1 0 1.307990 -2.128697 0.201641 16 1 0 0.790628 -1.270212 -1.306615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075781 0.000000 3 C 1.434916 2.153581 0.000000 4 H 2.145842 2.444576 1.078928 0.000000 5 H 2.139795 3.058495 1.078563 1.787629 0.000000 6 C 1.349740 2.094764 2.419209 3.361074 2.704266 7 H 2.113356 2.430569 3.399420 4.250549 3.765833 8 H 2.112859 3.051729 2.706530 3.743156 2.555440 9 C 2.879133 3.577513 2.629514 3.487623 2.809069 10 H 3.577189 4.429400 3.153418 4.044726 2.953042 11 C 2.629680 3.153856 1.881963 2.387093 2.354209 12 H 3.487691 4.045050 2.387010 2.628548 2.566427 13 H 2.809417 2.953770 2.354358 2.566706 3.138794 14 C 2.725824 3.253225 3.148516 4.065538 3.502335 15 H 3.475769 4.049844 4.013553 5.002480 4.188931 16 H 2.734097 2.889523 3.388983 4.137705 4.014159 6 7 8 9 10 6 C 0.000000 7 H 1.074727 0.000000 8 H 1.072608 1.810922 0.000000 9 C 2.725653 3.475745 2.733680 0.000000 10 H 3.252762 4.049552 2.888730 1.075784 0.000000 11 C 3.148522 4.013637 3.388857 1.434904 2.153551 12 H 4.065489 5.002510 4.137525 2.145836 2.444578 13 H 3.502430 4.189106 4.014109 2.139796 3.058516 14 C 2.157888 2.531705 2.419012 1.349733 2.094753 15 H 2.531559 2.647075 2.522077 2.113353 2.430565 16 H 2.419243 2.522485 3.054173 2.112857 3.051735 11 12 13 14 15 11 C 0.000000 12 H 1.078923 0.000000 13 H 1.078566 1.787647 0.000000 14 C 2.419200 3.361062 2.704225 0.000000 15 H 3.399411 4.250542 3.765801 1.074729 0.000000 16 H 2.706506 3.743123 2.555370 1.072610 1.810939 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): 4.5848750 4.0272390 2.4669287 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 231.7241212859 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.628957606 A.U. after 11 cycles Convg = 0.3449D-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 0.000068835 -0.005661719 -0.001314225 2 1 -0.000310676 -0.000208425 0.000061207 3 6 0.029317903 0.004569202 -0.004644658 4 1 0.000330421 -0.000410314 0.000312025 5 1 -0.000334922 0.000128178 -0.000510368 6 6 -0.029170635 0.001274175 0.005820992 7 1 -0.000908617 -0.000003785 0.000150135 8 1 0.000844537 0.000314872 -0.001144652 9 6 -0.000050169 -0.005662934 0.001304968 10 1 0.000319764 -0.000209090 -0.000065395 11 6 -0.029331467 0.004564533 0.004647511 12 1 -0.000326766 -0.000407879 -0.000312852 13 1 0.000329279 0.000127261 0.000514400 14 6 0.029162614 0.001272548 -0.005810631 15 1 0.000909525 -0.000002190 -0.000152642 16 1 -0.000849625 0.000315565 0.001144185 ------------------------------------------------------------------- Cartesian Forces: Max 0.029331467 RMS 0.008723012 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 0.94279 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412272 -0.023718 -0.279531 2 1 0 -1.811921 -0.009347 -1.278161 3 6 0 -0.884970 1.220686 0.242467 4 1 0 -1.296832 2.120333 -0.189879 5 1 0 -0.848900 1.285839 1.319522 6 6 0 -1.068497 -1.196835 0.271214 7 1 0 -1.318470 -2.129400 -0.200016 8 1 0 -0.781965 -1.267803 1.301722 9 6 0 1.412159 -0.023797 0.279613 10 1 0 1.811431 -0.009462 1.278397 11 6 0 0.885092 1.220636 -0.242517 12 1 0 1.296956 2.120259 0.189882 13 1 0 0.849167 1.285757 -1.319574 14 6 0 1.068494 -1.196881 -0.271255 15 1 0 1.318283 -2.129469 0.200028 16 1 0 0.782175 -1.267801 -1.301830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075726 0.000000 3 C 1.448817 2.164378 0.000000 4 H 2.149028 2.446470 1.079778 0.000000 5 H 2.142265 3.058247 1.079626 1.781941 0.000000 6 C 1.340785 2.088868 2.424647 3.356836 2.703857 7 H 2.109269 2.429097 3.406874 4.249801 3.767407 8 H 2.108411 3.049642 2.706512 3.737570 2.554582 9 C 2.879246 3.580721 2.612838 3.486596 2.812285 10 H 3.580448 4.434486 3.139585 4.043904 2.959199 11 C 2.612981 3.139952 1.835301 2.360724 2.334726 12 H 3.486676 4.044192 2.360677 2.621441 2.564574 13 H 2.812565 2.959798 2.334832 2.564769 3.138194 14 C 2.744191 3.274277 3.150327 4.074960 3.517225 15 H 3.481393 4.059327 4.009946 5.005165 4.196937 16 H 2.721844 2.883331 3.369984 4.127730 4.006616 6 7 8 9 10 6 C 0.000000 7 H 1.074348 0.000000 8 H 1.071953 1.812569 0.000000 9 C 2.744037 3.481371 2.721477 0.000000 10 H 3.273874 4.059079 2.882649 1.075729 0.000000 11 C 3.150332 4.010016 3.369878 1.448804 2.164353 12 H 4.074935 5.005205 4.127598 2.149024 2.446480 13 H 3.517287 4.197066 4.006552 2.142264 3.058268 14 C 2.204768 2.563642 2.429708 1.340779 2.088861 15 H 2.563511 2.666927 2.523338 2.109266 2.429096 16 H 2.429915 2.523698 3.037271 2.108409 3.049649 11 12 13 14 15 11 C 0.000000 12 H 1.079779 0.000000 13 H 1.079622 1.781956 0.000000 14 C 2.424634 3.356824 2.703807 0.000000 15 H 3.406861 4.249795 3.767364 1.074347 0.000000 16 H 2.706484 3.737534 2.554498 1.071958 1.812584 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): 4.5803698 4.0210353 2.4628340 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 231.6887544257 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.634826285 A.U. after 11 cycles Convg = 0.3002D-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 0.000278361 -0.004806881 -0.001684352 2 1 -0.000455713 -0.000114367 0.000084741 3 6 0.031944127 0.004298327 -0.005635505 4 1 0.000592310 -0.000347268 0.000249100 5 1 0.000025401 0.000115031 -0.000539070 6 6 -0.032344045 0.000710662 0.006692706 7 1 -0.001616495 -0.000114415 0.000309284 8 1 0.000699640 0.000261957 -0.001103953 9 6 -0.000260379 -0.004808604 0.001674799 10 1 0.000462817 -0.000114648 -0.000088333 11 6 -0.031954390 0.004297072 0.005644996 12 1 -0.000592343 -0.000348504 -0.000251217 13 1 -0.000029555 0.000114043 0.000538311 14 6 0.032335853 0.000709327 -0.006686790 15 1 0.001617102 -0.000114217 -0.000310582 16 1 -0.000702692 0.000262485 0.001105866 ------------------------------------------------------------------- Cartesian Forces: Max 0.032344045 RMS 0.009560660 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.25702 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411997 -0.027025 -0.280750 2 1 0 -1.816381 -0.009749 -1.277393 3 6 0 -0.862217 1.223558 0.238237 4 1 0 -1.291098 2.118859 -0.188500 5 1 0 -0.847509 1.286734 1.316788 6 6 0 -1.091899 -1.196414 0.275618 7 1 0 -1.334355 -2.130092 -0.196680 8 1 0 -0.775863 -1.265939 1.297026 9 6 0 1.411897 -0.027106 0.280825 10 1 0 1.815949 -0.009868 1.277607 11 6 0 0.862332 1.223507 -0.238282 12 1 0 1.291221 2.118784 0.188492 13 1 0 0.847745 1.286643 -1.316837 14 6 0 1.091891 -1.196461 -0.275654 15 1 0 1.334171 -2.130164 0.196685 16 1 0 0.776051 -1.265932 -1.297130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075697 0.000000 3 C 1.461356 2.174537 0.000000 4 H 2.151265 2.447975 1.080558 0.000000 5 H 2.144000 3.057672 1.080500 1.776259 0.000000 6 C 1.333971 2.084441 2.431135 3.353524 2.703661 7 H 2.106178 2.428198 3.414533 4.249179 3.768594 8 H 2.104507 3.047676 2.706674 3.732172 2.553754 9 C 2.879191 3.584707 2.595683 3.483046 2.811460 10 H 3.584467 4.440928 3.126372 4.041619 2.962552 11 C 2.595805 3.126688 1.789173 2.332679 2.312098 12 H 3.483112 4.041864 2.332638 2.609692 2.557250 13 H 2.811696 2.963066 2.312187 2.557416 3.132071 14 C 2.763524 3.296940 3.152637 4.083819 3.530354 15 H 3.491788 4.073702 4.009153 5.009451 4.205895 16 H 2.712098 2.880815 3.352438 4.118128 3.998077 6 7 8 9 10 6 C 0.000000 7 H 1.074060 0.000000 8 H 1.071441 1.813790 0.000000 9 C 2.763386 3.491770 2.711764 0.000000 10 H 3.296581 4.073485 2.880205 1.075699 0.000000 11 C 3.152638 4.009213 3.352341 1.461343 2.174515 12 H 4.083796 5.009486 4.118013 2.151262 2.447992 13 H 3.530397 4.205994 3.998007 2.143998 3.057694 14 C 2.252296 2.600879 2.442674 1.333966 2.084438 15 H 2.600757 2.697363 2.531774 2.106176 2.428201 16 H 2.442868 2.532108 3.022926 2.104503 3.047680 11 12 13 14 15 11 C 0.000000 12 H 1.080556 0.000000 13 H 1.080500 1.776272 0.000000 14 C 2.431119 3.353508 2.703604 0.000000 15 H 3.414518 4.249173 3.768545 1.074060 0.000000 16 H 2.706642 3.732127 2.553658 1.071444 1.813802 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): 4.5755654 4.0120028 2.4575561 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 231.6423451491 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.640981156 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 0.000508767 -0.003498037 -0.001885341 2 1 -0.000570486 0.000033567 0.000120173 3 6 0.031329591 0.003456186 -0.006047841 4 1 0.000832106 -0.000249058 0.000156481 5 1 0.000393394 0.000073539 -0.000495262 6 6 -0.032995779 0.000244856 0.007050955 7 1 -0.002345569 -0.000202784 0.000479102 8 1 0.000395884 0.000144414 -0.000991643 9 6 -0.000492496 -0.003499619 0.001877079 10 1 0.000576170 0.000033142 -0.000123268 11 6 -0.031340092 0.003453891 0.006052801 12 1 -0.000830850 -0.000248426 -0.000157407 13 1 -0.000397218 0.000072903 0.000496817 14 6 0.032989675 0.000243047 -0.007044561 15 1 0.002345865 -0.000202343 -0.000480107 16 1 -0.000398965 0.000144721 0.000992021 ------------------------------------------------------------------- Cartesian Forces: Max 0.032995779 RMS 0.009559385 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.57123 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411586 -0.029282 -0.282120 2 1 0 -1.821839 -0.008917 -1.276307 3 6 0 -0.840310 1.225802 0.233894 4 1 0 -1.283124 2.117579 -0.187632 5 1 0 -0.843163 1.287140 1.313371 6 6 0 -1.115686 -1.196440 0.280303 7 1 0 -1.356648 -2.130562 -0.191538 8 1 0 -0.772632 -1.264939 1.292561 9 6 0 1.411496 -0.029364 0.282189 10 1 0 1.821458 -0.009041 1.276500 11 6 0 0.840417 1.225749 -0.233935 12 1 0 1.283257 2.117504 0.187613 13 1 0 0.843364 1.287044 -1.313412 14 6 0 1.115673 -1.196487 -0.280334 15 1 0 1.356468 -2.130637 0.191538 16 1 0 0.772796 -1.264929 -1.292661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075700 0.000000 3 C 1.472366 2.183721 0.000000 4 H 2.152775 2.448962 1.081219 0.000000 5 H 2.145148 3.056797 1.081222 1.770933 0.000000 6 C 1.328959 2.081321 2.438286 3.351077 2.703639 7 H 2.103949 2.427859 3.422393 4.248779 3.769496 8 H 2.101125 3.045900 2.707239 3.727331 2.553138 9 C 2.878930 3.589399 2.578450 3.477222 2.807135 10 H 3.589189 4.448644 3.113980 4.037898 2.963384 11 C 2.578555 3.114250 1.744623 2.303678 2.287437 12 H 3.477286 4.038112 2.303652 2.593669 2.545290 13 H 2.807326 2.963815 2.287502 2.545411 3.121596 14 C 2.783777 3.321334 3.155596 4.092170 3.541940 15 H 3.507445 4.093641 4.011647 5.015830 4.216407 16 H 2.705466 2.882701 3.337098 4.109654 3.989459 6 7 8 9 10 6 C 0.000000 7 H 1.073909 0.000000 8 H 1.071001 1.814642 0.000000 9 C 2.783652 3.507431 2.705164 0.000000 10 H 3.321014 4.093451 2.882159 1.075702 0.000000 11 C 3.155595 4.011697 3.337012 1.472353 2.183703 12 H 4.092156 5.015866 4.109563 2.152773 2.448985 13 H 3.541962 4.216478 3.989380 2.145145 3.056820 14 C 2.300712 2.644381 2.458533 1.328955 2.081320 15 H 2.644267 2.740026 2.548481 2.103947 2.427864 16 H 2.458713 2.548788 3.011929 2.101121 3.045904 11 12 13 14 15 11 C 0.000000 12 H 1.081220 0.000000 13 H 1.081220 1.770944 0.000000 14 C 2.438268 3.351059 2.703578 0.000000 15 H 3.422377 4.248773 3.769442 1.073909 0.000000 16 H 2.707204 3.727283 2.553034 1.071006 1.814654 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): 4.5711525 3.9989231 2.4509017 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 231.5799400857 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.646990373 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 0.000655950 -0.002192950 -0.001899905 2 1 -0.000641186 0.000190971 0.000165331 3 6 0.028207317 0.002309605 -0.005808758 4 1 0.000951342 -0.000132077 0.000066856 5 1 0.000651955 0.000018023 -0.000403105 6 6 -0.032036676 0.000035008 0.006896637 7 1 -0.002969841 -0.000217661 0.000631107 8 1 0.000051910 -0.000007997 -0.000792334 9 6 -0.000641163 -0.002194299 0.001892338 10 1 0.000645692 0.000190736 -0.000168076 11 6 -0.028216091 0.002308214 0.005815714 12 1 -0.000951483 -0.000132470 -0.000068034 13 1 -0.000654717 0.000017445 0.000402838 14 6 0.032030845 0.000032666 -0.006892756 15 1 0.002970071 -0.000217403 -0.000631733 16 1 -0.000053926 -0.000007809 0.000793880 ------------------------------------------------------------------- Cartesian Forces: Max 0.032036676 RMS 0.008966221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.88543 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411100 -0.030642 -0.283572 2 1 0 -1.828289 -0.006714 -1.274822 3 6 0 -0.819934 1.227329 0.229689 4 1 0 -1.273670 2.116518 -0.187103 5 1 0 -0.836616 1.286955 1.309694 6 6 0 -1.140137 -1.196675 0.285205 7 1 0 -1.385976 -2.130535 -0.184609 8 1 0 -0.772554 -1.265071 1.288497 9 6 0 1.411021 -0.030725 0.283635 10 1 0 1.827951 -0.006841 1.274997 11 6 0 0.820035 1.227275 -0.229725 12 1 0 1.273802 2.116443 0.187075 13 1 0 0.836794 1.286854 -1.309732 14 6 0 1.140120 -1.196724 -0.285233 15 1 0 1.385800 -2.130613 0.184607 16 1 0 0.772701 -1.265060 -1.288593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075730 0.000000 3 C 1.481690 2.191619 0.000000 4 H 2.153716 2.449255 1.081780 0.000000 5 H 2.145831 3.055604 1.081779 1.766237 0.000000 6 C 1.325353 2.079241 2.445692 3.349351 2.703724 7 H 2.102374 2.427925 3.430349 4.248538 3.770143 8 H 2.098322 3.044445 2.708391 3.723394 2.552918 9 C 2.878557 3.594787 2.561790 3.469843 2.800170 10 H 3.594600 4.457540 3.102763 4.033167 2.962268 11 C 2.561878 3.102995 1.703102 2.275119 2.262270 12 H 3.469896 4.033349 2.275097 2.574805 2.530254 13 H 2.800326 2.962635 2.262323 2.530355 3.108327 14 C 2.805080 3.347666 3.159587 4.100437 3.552456 15 H 3.528700 4.119618 4.017844 5.024846 4.229034 16 H 2.702378 2.889425 3.324706 4.103168 3.981681 6 7 8 9 10 6 C 0.000000 7 H 1.073898 0.000000 8 H 1.070697 1.815312 0.000000 9 C 2.804968 3.528689 2.702103 0.000000 10 H 3.347378 4.119448 2.888936 1.075732 0.000000 11 C 3.159582 4.017886 3.324625 1.481678 2.191603 12 H 4.100424 5.024877 4.103089 2.153714 2.449283 13 H 3.552463 4.229085 3.981598 2.145827 3.055628 14 C 2.350526 2.695050 2.477826 1.325349 2.079242 15 H 2.694943 2.796259 2.574147 2.102373 2.427932 16 H 2.477996 2.574435 3.004864 2.098317 3.044447 11 12 13 14 15 11 C 0.000000 12 H 1.081779 0.000000 13 H 1.081779 1.766246 0.000000 14 C 2.445671 3.349331 2.703658 0.000000 15 H 3.430332 4.248533 3.770085 1.073898 0.000000 16 H 2.708354 3.723340 2.552807 1.070700 1.815321 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): 4.5678235 3.9799345 2.4424458 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 231.4879935381 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.652564933 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 0.000599444 -0.001134969 -0.001746727 2 1 -0.000668806 0.000325905 0.000211634 3 6 0.023340348 0.001123950 -0.004997980 4 1 0.000920363 -0.000036656 0.000014111 5 1 0.000740382 -0.000044630 -0.000260309 6 6 -0.030110536 0.000069031 0.006377939 7 1 -0.003401457 -0.000138253 0.000746630 8 1 -0.000286442 -0.000161882 -0.000587719 9 6 -0.000586795 -0.001136133 0.001740218 10 1 0.000672457 0.000325667 -0.000213952 11 6 -0.023348613 0.001122184 0.005001921 12 1 -0.000919750 -0.000036058 -0.000014577 13 1 -0.000742796 -0.000044993 0.000261517 14 6 0.030106383 0.000066435 -0.006373600 15 1 0.003401562 -0.000137752 -0.000747178 16 1 0.000284256 -0.000161848 0.000588072 ------------------------------------------------------------------- Cartesian Forces: Max 0.030110536 RMS 0.008004558 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 2.19958 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410717 -0.031273 -0.285025 2 1 0 -1.835693 -0.003091 -1.272898 3 6 0 -0.801923 1.228083 0.225949 4 1 0 -1.263847 2.115615 -0.186593 5 1 0 -0.829039 1.286019 1.306287 6 6 0 -1.165565 -1.196896 0.290258 7 1 0 -1.422551 -2.129623 -0.176095 8 1 0 -0.776018 -1.266549 1.284924 9 6 0 1.410647 -0.031358 0.285081 10 1 0 1.835395 -0.003221 1.273056 11 6 0 0.802018 1.228029 -0.225982 12 1 0 1.263984 2.115540 0.186558 13 1 0 0.829189 1.285916 -1.306319 14 6 0 1.165545 -1.196947 -0.290282 15 1 0 1.422379 -2.129705 0.176091 16 1 0 0.776144 -1.266537 -1.285015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075775 0.000000 3 C 1.489195 2.197956 0.000000 4 H 2.154156 2.448669 1.082256 0.000000 5 H 2.146132 3.054071 1.082230 1.762378 0.000000 6 C 1.322772 2.077907 2.452936 3.348100 2.703782 7 H 2.101208 2.428127 3.438169 4.248216 3.770454 8 H 2.096065 3.043303 2.710219 3.720533 2.553208 9 C 2.878388 3.600947 2.546597 3.461919 2.791869 10 H 3.600784 4.467524 3.093217 4.028069 2.960144 11 C 2.546669 3.093413 1.666393 2.248812 2.238650 12 H 3.461968 4.028226 2.248800 2.555224 2.514486 13 H 2.791990 2.960447 2.238686 2.514554 3.094418 14 C 2.827711 3.376130 3.165153 4.109229 3.562656 15 H 3.555626 4.151757 4.027995 5.036873 4.244219 16 H 2.703372 2.901402 3.316087 4.099639 3.975802 6 7 8 9 10 6 C 0.000000 7 H 1.074013 0.000000 8 H 1.070495 1.815896 0.000000 9 C 2.827610 3.555617 2.703125 0.000000 10 H 3.375873 4.151607 2.900968 1.075777 0.000000 11 C 3.165145 4.028029 3.316014 1.489184 2.197944 12 H 4.109221 5.036903 4.099577 2.154156 2.448701 13 H 3.562647 4.244248 3.975714 2.146127 3.054096 14 C 2.402312 2.753392 2.501157 1.322768 2.077909 15 H 2.753293 2.866647 2.609118 2.101208 2.428137 16 H 2.501313 2.609384 3.002298 2.096060 3.043306 11 12 13 14 15 11 C 0.000000 12 H 1.082256 0.000000 13 H 1.082228 1.762386 0.000000 14 C 2.452915 3.348079 2.703715 0.000000 15 H 3.438151 4.248211 3.770395 1.074014 0.000000 16 H 2.710180 3.720478 2.553093 1.070500 1.815905 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): 4.5662201 3.9527686 2.4315848 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 231.3443840461 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.657540524 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 0.000247735 -0.000379367 -0.001481623 2 1 -0.000657019 0.000417199 0.000248181 3 6 0.017578412 0.000088979 -0.003774139 4 1 0.000756106 0.000017682 0.000007985 5 1 0.000681233 -0.000108886 -0.000117777 6 6 -0.027673817 0.000225469 0.005595726 7 1 -0.003594720 0.000032526 0.000818861 8 1 -0.000572238 -0.000291080 -0.000384691 9 6 -0.000236937 -0.000380127 0.001476041 10 1 0.000659902 0.000417141 -0.000250227 11 6 -0.017585031 0.000087888 0.003779164 12 1 -0.000756440 0.000017534 -0.000008575 13 1 -0.000682752 -0.000109201 0.000117704 14 6 0.027669662 0.000222411 -0.005593498 15 1 0.003594892 0.000032952 -0.000819259 16 1 0.000571013 -0.000291119 0.000386126 ------------------------------------------------------------------- Cartesian Forces: Max 0.027673817 RMS 0.006888215 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 = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 2.51362 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410761 -0.031322 -0.286393 2 1 0 -1.843979 0.001865 -1.270570 3 6 0 -0.787210 1.228042 0.223030 4 1 0 -1.254963 2.114758 -0.185709 5 1 0 -0.821571 1.284159 1.303582 6 6 0 -1.192159 -1.196934 0.295360 7 1 0 -1.465972 -2.127407 -0.166347 8 1 0 -0.783260 -1.269440 1.281941 9 6 0 1.410701 -0.031407 0.286445 10 1 0 1.843716 0.001732 1.270713 11 6 0 0.787299 1.227986 -0.223059 12 1 0 1.255095 2.114683 0.185670 13 1 0 0.821704 1.284052 -1.303612 14 6 0 1.192136 -1.196986 -0.295382 15 1 0 1.465803 -2.127493 0.166344 16 1 0 0.783374 -1.269429 -1.282027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075817 0.000000 3 C 1.494766 2.202524 0.000000 4 H 2.154082 2.447076 1.082647 0.000000 5 H 2.146080 3.052189 1.082553 1.759463 0.000000 6 C 1.320937 2.077046 2.459618 3.347039 2.703640 7 H 2.100246 2.428167 3.445485 4.247454 3.770242 8 H 2.094366 3.042475 2.712697 3.718776 2.553979 9 C 2.879027 3.608094 2.533978 3.454666 2.783581 10 H 3.607949 4.478528 3.085975 4.023413 2.957947 11 C 2.534036 3.086143 1.636482 2.226789 2.218614 12 H 3.454703 4.023542 2.226777 2.537383 2.500407 13 H 2.783675 2.958203 2.218644 2.500465 3.081852 14 C 2.852004 3.406791 3.172904 4.119219 3.573203 15 H 3.587970 4.189695 4.042140 5.052049 4.262014 16 H 2.708953 2.918785 3.311993 4.099933 3.972661 6 7 8 9 10 6 C 0.000000 7 H 1.074210 0.000000 8 H 1.070420 1.816519 0.000000 9 C 2.851914 3.587963 2.708728 0.000000 10 H 3.406560 4.189559 2.918391 1.075818 0.000000 11 C 3.172893 4.042166 3.311921 1.494756 2.202515 12 H 4.119210 5.052073 4.099877 2.154083 2.447112 13 H 3.573185 4.262029 3.972572 2.146074 3.052213 14 C 2.456387 2.819197 2.528911 1.320934 2.077050 15 H 2.819104 2.950591 2.653130 2.100247 2.428179 16 H 2.529059 2.653380 3.004709 2.094359 3.042476 11 12 13 14 15 11 C 0.000000 12 H 1.082646 0.000000 13 H 1.082554 1.759470 0.000000 14 C 2.459596 3.347017 2.703572 0.000000 15 H 3.445467 4.247450 3.770183 1.074210 0.000000 16 H 2.712658 3.718719 2.553861 1.070422 1.816525 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): 4.5668541 3.9152921 2.4176672 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 231.1212248439 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.661872097 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 -0.000417801 0.000072650 -0.001147352 2 1 -0.000617819 0.000458791 0.000262435 3 6 0.011991179 -0.000678863 -0.002454891 4 1 0.000519819 0.000033118 0.000040911 5 1 0.000527167 -0.000166880 0.000022402 6 6 -0.025005132 0.000403598 0.004683295 7 1 -0.003540549 0.000257156 0.000843147 8 1 -0.000803213 -0.000377663 -0.000219990 9 6 0.000426141 0.000071927 0.001142666 10 1 0.000620182 0.000458711 -0.000264002 11 6 -0.011997018 -0.000679945 0.002456930 12 1 -0.000519267 0.000033730 -0.000040934 13 1 -0.000528596 -0.000166966 -0.000021043 14 6 0.025002770 0.000400809 -0.004679838 15 1 0.003540750 0.000257659 -0.000843533 16 1 0.000801387 -0.000377833 0.000219796 ------------------------------------------------------------------- Cartesian Forces: Max 0.025005132 RMS 0.005825638 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 = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 2.82753 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411676 -0.030958 -0.287573 2 1 0 -1.852922 0.007903 -1.267991 3 6 0 -0.776262 1.227256 0.221162 4 1 0 -1.248124 2.113837 -0.184064 5 1 0 -0.815240 1.281250 1.301946 6 6 0 -1.219745 -1.196657 0.300339 7 1 0 -1.514465 -2.123611 -0.156057 8 1 0 -0.794495 -1.273669 1.279589 9 6 0 1.411624 -0.031044 0.287619 10 1 0 1.852691 0.007769 1.268119 11 6 0 0.776346 1.227200 -0.221186 12 1 0 1.248260 2.113763 0.184021 13 1 0 0.815353 1.281144 -1.301971 14 6 0 1.219719 -1.196712 -0.300358 15 1 0 1.514300 -2.123702 0.156055 16 1 0 0.794589 -1.273659 -1.279670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075837 0.000000 3 C 1.498554 2.205356 0.000000 4 H 2.153511 2.444512 1.082999 0.000000 5 H 2.145740 3.050045 1.082835 1.757503 0.000000 6 C 1.319596 2.076424 2.465421 3.345867 2.703122 7 H 2.099300 2.427818 3.451890 4.245903 3.769319 8 H 2.093141 3.041850 2.715736 3.717964 2.555101 9 C 2.881297 3.616448 2.524793 3.449240 2.776670 10 H 3.616321 4.490370 3.081342 4.019878 2.956477 11 C 2.524839 3.081483 1.614393 2.210426 2.203634 12 H 3.449274 4.019990 2.210422 2.523375 2.490155 13 H 2.776738 2.956686 2.203651 2.490188 3.072332 14 C 2.878088 3.439263 3.183009 4.130800 3.584513 15 H 3.624599 4.232001 4.059536 5.069852 4.281766 16 H 2.719590 2.941403 3.312800 4.104651 3.972890 6 7 8 9 10 6 C 0.000000 7 H 1.074430 0.000000 8 H 1.070373 1.817095 0.000000 9 C 2.878006 3.624594 2.719390 0.000000 10 H 3.439056 4.231879 2.941056 1.075838 0.000000 11 C 3.182994 4.059555 3.312735 1.498545 2.205349 12 H 4.130794 5.069876 4.104609 2.153512 2.444549 13 H 3.584483 4.281767 3.972799 2.145734 3.050069 14 C 2.512334 2.890627 2.561096 1.319593 2.076427 15 H 2.890542 3.044804 2.704703 2.099302 2.427831 16 H 2.561230 2.704931 3.012473 2.093136 3.041853 11 12 13 14 15 11 C 0.000000 12 H 1.083000 0.000000 13 H 1.082833 1.757508 0.000000 14 C 2.465400 3.345845 2.703055 0.000000 15 H 3.451873 4.245899 3.769262 1.074430 0.000000 16 H 2.715698 3.717907 2.554984 1.070377 1.817103 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): 4.5700429 3.8669999 2.4004807 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 230.8016315983 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.665613723 A.U. after 11 cycles Convg = 0.1813D-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 -0.001269664 0.000337239 -0.000812194 2 1 -0.000566238 0.000451543 0.000244876 3 6 0.007500694 -0.001136001 -0.001308902 4 1 0.000314606 0.000007349 0.000099652 5 1 0.000374139 -0.000211036 0.000094111 6 6 -0.022348955 0.000476281 0.003708506 7 1 -0.003287961 0.000482296 0.000819665 8 1 -0.000938235 -0.000405726 -0.000042373 9 6 0.001276294 0.000336968 0.000808337 10 1 0.000568168 0.000451670 -0.000246122 11 6 -0.007504746 -0.001136280 0.001312564 12 1 -0.000315196 0.000006966 -0.000099948 13 1 -0.000374746 -0.000211115 -0.000094378 14 6 0.022345608 0.000473138 -0.003707962 15 1 0.003288326 0.000482641 -0.000819968 16 1 0.000937907 -0.000405932 0.000044136 ------------------------------------------------------------------- Cartesian Forces: Max 0.022348955 RMS 0.004952776 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 = 0.31385 NET REACTION COORDINATE UP TO THIS POINT = 3.14138 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413840 -0.030297 -0.288495 2 1 0 -1.862296 0.014650 -1.265371 3 6 0 -0.768734 1.225831 0.220309 4 1 0 -1.243411 2.112809 -0.181477 5 1 0 -0.810137 1.277314 1.301324 6 6 0 -1.247897 -1.196055 0.305014 7 1 0 -1.565603 -2.118256 -0.145892 8 1 0 -0.809276 -1.278840 1.277939 9 6 0 1.413794 -0.030384 0.288536 10 1 0 1.862088 0.014516 1.265488 11 6 0 0.768813 1.225775 -0.220331 12 1 0 1.243538 2.112734 0.181435 13 1 0 0.810244 1.277207 -1.301349 14 6 0 1.247868 -1.196113 -0.305031 15 1 0 1.565442 -2.118350 0.145894 16 1 0 0.809365 -1.278835 -1.278014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075834 0.000000 3 C 1.500967 2.206826 0.000000 4 H 2.152533 2.441335 1.083273 0.000000 5 H 2.145187 3.047832 1.083032 1.756268 0.000000 6 C 1.318629 2.075909 2.470285 3.344439 2.702188 7 H 2.098319 2.427045 3.457170 4.243464 3.767633 8 H 2.092385 3.041445 2.719118 3.717748 2.556261 9 C 2.885911 3.626213 2.519159 3.446001 2.771585 10 H 3.626097 4.502919 3.079108 4.017545 2.955796 11 C 2.519194 3.079231 1.599442 2.199406 2.193439 12 H 3.446023 4.017637 2.199397 2.513289 2.483880 13 H 2.771640 2.955980 2.193457 2.483917 3.065867 14 C 2.905872 3.472941 3.195071 4.143755 3.596332 15 H 3.663985 4.276767 4.078905 5.089159 4.302201 16 H 2.735075 2.968338 3.317939 4.113336 3.976137 6 7 8 9 10 6 C 0.000000 7 H 1.074573 0.000000 8 H 1.070433 1.817676 0.000000 9 C 2.905798 3.663980 2.734886 0.000000 10 H 3.472751 4.276655 2.968014 1.075834 0.000000 11 C 3.195054 4.078919 3.317871 1.500960 2.206820 12 H 4.143743 5.089174 4.113288 2.152536 2.441372 13 H 3.596300 4.302198 3.976047 2.145181 3.047854 14 C 2.569242 2.965012 2.597014 1.318628 2.075914 15 H 2.964933 3.144612 2.761447 2.098321 2.427057 16 H 2.597144 2.761667 3.025375 2.092378 3.041444 11 12 13 14 15 11 C 0.000000 12 H 1.083271 0.000000 13 H 1.083034 1.756273 0.000000 14 C 2.470265 3.344419 2.702124 0.000000 15 H 3.457154 4.243461 3.767578 1.074573 0.000000 16 H 2.719082 3.717692 2.556149 1.070431 1.817677 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): 4.5757598 3.8096251 2.3804460 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 230.3916905989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.668864373 A.U. after 10 cycles Convg = 0.9531D-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 -0.002097185 0.000466678 -0.000497724 2 1 -0.000519510 0.000415397 0.000200991 3 6 0.004526993 -0.001377251 -0.000500361 4 1 0.000172394 -0.000014493 0.000157766 5 1 0.000250206 -0.000234649 0.000138453 6 6 -0.019823081 0.000494793 0.002831818 7 1 -0.002924667 0.000631153 0.000745006 8 1 -0.001016699 -0.000380574 0.000081222 9 6 0.002101217 0.000465934 0.000494005 10 1 0.000521296 0.000415291 -0.000201570 11 6 -0.004530606 -0.001377556 0.000500151 12 1 -0.000171452 -0.000013733 -0.000157453 13 1 -0.000251261 -0.000234476 -0.000136594 14 6 0.019822894 0.000492938 -0.002827354 15 1 0.002925111 0.000631379 -0.000745249 16 1 0.001014351 -0.000380830 -0.000083108 ------------------------------------------------------------------- Cartesian Forces: Max 0.019823081 RMS 0.004282210 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 = 0.31395 NET REACTION COORDINATE UP TO THIS POINT = 3.45533 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417424 -0.029441 -0.289128 2 1 0 -1.871962 0.021836 -1.262872 3 6 0 -0.763551 1.223888 0.220277 4 1 0 -1.240307 2.111712 -0.177840 5 1 0 -0.806059 1.272454 1.301603 6 6 0 -1.276251 -1.195151 0.309245 7 1 0 -1.617181 -2.111608 -0.136446 8 1 0 -0.827273 -1.284493 1.276897 9 6 0 1.417383 -0.029529 0.289163 10 1 0 1.871782 0.021701 1.262975 11 6 0 0.763626 1.223832 -0.220296 12 1 0 1.240443 2.111638 0.177797 13 1 0 0.806148 1.272352 -1.301621 14 6 0 1.276221 -1.195211 -0.309259 15 1 0 1.617028 -2.111705 0.136447 16 1 0 0.827333 -1.284490 -1.276968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075830 0.000000 3 C 1.502624 2.207540 0.000000 4 H 2.151347 2.438004 1.083525 0.000000 5 H 2.144556 3.045771 1.083250 1.755471 0.000000 6 C 1.317899 2.075447 2.474374 3.342737 2.700913 7 H 2.097291 2.425970 3.461425 4.240304 3.765338 8 H 2.091857 3.041101 2.722586 3.717669 2.557153 9 C 2.893191 3.637477 2.516400 3.444753 2.768373 10 H 3.637378 4.516140 3.078547 4.016117 2.955792 11 C 2.516429 3.078650 1.589458 2.192233 2.186882 12 H 3.444778 4.016200 2.192236 2.506113 2.480996 13 H 2.768408 2.955937 2.186887 2.481005 3.062022 14 C 2.935157 3.507369 3.208289 4.157635 3.608342 15 H 3.704705 4.322401 4.098825 5.108855 4.322207 16 H 2.754979 2.998813 3.326351 4.125216 3.981828 6 7 8 9 10 6 C 0.000000 7 H 1.074600 0.000000 8 H 1.070474 1.818135 0.000000 9 C 2.935089 3.704697 2.754820 0.000000 10 H 3.507199 4.322297 2.998539 1.075831 0.000000 11 C 3.208270 4.098833 3.326296 1.502618 2.207537 12 H 4.157630 5.108872 4.125188 2.151349 2.438039 13 H 3.608303 4.322192 3.981743 2.144551 3.045793 14 C 2.626340 3.039971 2.636010 1.317897 2.075449 15 H 3.039901 3.245702 2.821262 2.097294 2.425982 16 H 2.636118 2.821447 3.043016 2.091854 3.041105 11 12 13 14 15 11 C 0.000000 12 H 1.083527 0.000000 13 H 1.083247 1.755474 0.000000 14 C 2.474356 3.342716 2.700856 0.000000 15 H 3.461412 4.240301 3.765291 1.074600 0.000000 16 H 2.722552 3.717618 2.557049 1.070482 1.818144 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): 4.5838198 3.7460633 2.3583619 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 229.9152950854 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.671713600 A.U. after 10 cycles Convg = 0.8821D-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 -0.002706188 0.000585501 -0.000257990 2 1 -0.000472861 0.000368008 0.000151130 3 6 0.002689354 -0.001492498 0.000055424 4 1 0.000118481 -0.000039770 0.000206437 5 1 0.000200069 -0.000244046 0.000113546 6 6 -0.017544145 0.000473166 0.002057969 7 1 -0.002540698 0.000678430 0.000631615 8 1 -0.000997324 -0.000327098 0.000221157 9 6 0.002709991 0.000585848 0.000255603 10 1 0.000474324 0.000368380 -0.000151809 11 6 -0.002691098 -0.001492218 -0.000051402 12 1 -0.000119848 -0.000040799 -0.000206797 13 1 -0.000199974 -0.000244105 -0.000114860 14 6 0.017539528 0.000469924 -0.002061281 15 1 0.002541261 0.000678536 -0.000631854 16 1 0.000999128 -0.000327259 -0.000216887 ------------------------------------------------------------------- Cartesian Forces: Max 0.017544145 RMS 0.003755063 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 3.76944 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422353 -0.028367 -0.289501 2 1 0 -1.881879 0.029318 -1.260558 3 6 0 -0.760023 1.221470 0.220916 4 1 0 -1.237820 2.110641 -0.173231 5 1 0 -0.802137 1.266785 1.302442 6 6 0 -1.304632 -1.194025 0.312998 7 1 0 -1.668180 -2.104045 -0.127855 8 1 0 -0.847472 -1.290162 1.276469 9 6 0 1.422317 -0.028455 0.289534 10 1 0 1.881712 0.029186 1.260655 11 6 0 0.760095 1.221413 -0.220932 12 1 0 1.237936 2.110566 0.173193 13 1 0 0.802233 1.266683 -1.302464 14 6 0 1.304598 -1.194089 -0.313013 15 1 0 1.668030 -2.104145 0.127862 16 1 0 0.847552 -1.290168 -1.276532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075845 0.000000 3 C 1.503762 2.207839 0.000000 4 H 2.150099 2.434954 1.083636 0.000000 5 H 2.143914 3.044033 1.083294 1.754857 0.000000 6 C 1.317430 2.075057 2.477841 3.340913 2.699460 7 H 2.096426 2.424855 3.464887 4.236844 3.762748 8 H 2.091621 3.040976 2.725828 3.717454 2.557481 9 C 2.903004 3.650183 2.515875 3.444737 2.766193 10 H 3.650089 4.530026 3.079182 4.014968 2.955748 11 C 2.515896 3.079276 1.583031 2.187388 2.182498 12 H 3.444744 4.015032 2.187375 2.499876 2.479732 13 H 2.766230 2.955890 2.182515 2.479768 3.059336 14 C 2.965759 3.542345 3.222214 4.171891 3.619935 15 H 3.746134 4.368207 4.118716 5.128260 4.341029 16 H 2.778281 3.031682 3.336911 4.139028 3.988808 6 7 8 9 10 6 C 0.000000 7 H 1.074549 0.000000 8 H 1.070754 1.818817 0.000000 9 C 2.965696 3.746126 2.778108 0.000000 10 H 3.542187 4.368109 3.031398 1.075845 0.000000 11 C 3.222192 4.118721 3.336839 1.503757 2.207834 12 H 4.171872 5.128264 4.138973 2.150102 2.434987 13 H 3.619900 4.341020 3.988719 2.143909 3.044052 14 C 2.683276 3.114437 2.677142 1.317431 2.075064 15 H 3.114372 3.345997 2.882641 2.096427 2.424867 16 H 2.677264 2.882840 3.064461 2.091611 3.040970 11 12 13 14 15 11 C 0.000000 12 H 1.083632 0.000000 13 H 1.083298 1.754861 0.000000 14 C 2.477825 3.340895 2.699404 0.000000 15 H 3.464873 4.236841 3.762701 1.074549 0.000000 16 H 2.725799 3.717404 2.557384 1.070743 1.818809 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): 4.5939581 3.6786787 2.3348872 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 229.3934772086 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.674223027 A.U. after 10 cycles Convg = 0.8168D-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 -0.003093105 0.000595378 -0.000048186 2 1 -0.000426692 0.000331167 0.000112287 3 6 0.001837840 -0.001593986 0.000332804 4 1 0.000051864 -0.000010427 0.000229472 5 1 0.000141708 -0.000243072 0.000168791 6 6 -0.015430200 0.000532483 0.001532641 7 1 -0.002161661 0.000658629 0.000506212 8 1 -0.001015265 -0.000270215 0.000202740 9 6 0.003093852 0.000593768 0.000044351 10 1 0.000428017 0.000330676 -0.000112087 11 6 -0.001840497 -0.001593983 -0.000336043 12 1 -0.000049564 -0.000008722 -0.000228753 13 1 -0.000142995 -0.000242649 -0.000165584 14 6 0.015435046 0.000533166 -0.001521881 15 1 0.002162190 0.000658541 -0.000506255 16 1 0.001009460 -0.000270753 -0.000210509 ------------------------------------------------------------------- Cartesian Forces: Max 0.015435046 RMS 0.003314831 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 4.08366 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428469 -0.027177 -0.289627 2 1 0 -1.891812 0.037177 -1.258484 3 6 0 -0.757014 1.218647 0.222084 4 1 0 -1.236040 2.109609 -0.167367 5 1 0 -0.798555 1.260257 1.304044 6 6 0 -1.332937 -1.192632 0.316212 7 1 0 -1.717412 -2.095774 -0.120679 8 1 0 -0.870312 -1.295847 1.276315 9 6 0 1.428435 -0.027265 0.289652 10 1 0 1.891679 0.037042 1.258561 11 6 0 0.757084 1.218594 -0.222099 12 1 0 1.236185 2.109533 0.167328 13 1 0 0.798623 1.260168 -1.304053 14 6 0 1.332904 -1.192698 -0.316220 15 1 0 1.717279 -2.095878 0.120679 16 1 0 0.870314 -1.295854 -1.276375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075878 0.000000 3 C 1.504918 2.208103 0.000000 4 H 2.148914 2.432190 1.083952 0.000000 5 H 2.143376 3.042644 1.083556 1.754378 0.000000 6 C 1.316986 2.074715 2.480890 3.338867 2.697784 7 H 2.095501 2.423736 3.467742 4.233101 3.759930 8 H 2.091228 3.040661 2.728904 3.716867 2.557261 9 C 2.915041 3.664004 2.516555 3.445944 2.765174 10 H 3.663931 4.544262 3.079943 4.013905 2.955618 11 C 2.516574 3.080015 1.577907 2.183906 2.179646 12 H 3.445972 4.013972 2.183923 2.494779 2.480637 13 H 2.765186 2.955710 2.179638 2.480617 3.058291 14 C 2.997386 3.577604 3.236064 4.186509 3.631164 15 H 3.787295 4.413338 4.137449 5.146959 4.358143 16 H 2.804927 3.067024 3.349073 4.154974 3.997172 6 7 8 9 10 6 C 0.000000 7 H 1.074412 0.000000 8 H 1.070734 1.819080 0.000000 9 C 2.997326 3.787275 2.804825 0.000000 10 H 3.577466 4.413246 3.066839 1.075879 0.000000 11 C 3.236043 4.137445 3.349040 1.504914 2.208104 12 H 4.186508 5.146970 4.154973 2.148914 2.432218 13 H 3.631120 4.358113 3.997106 2.143373 3.042664 14 C 2.739832 3.187195 2.720472 1.316981 2.074711 15 H 3.187146 3.443161 2.944685 2.095505 2.423745 16 H 2.720534 2.944797 3.089661 2.091233 3.040674 11 12 13 14 15 11 C 0.000000 12 H 1.083958 0.000000 13 H 1.083550 1.754379 0.000000 14 C 2.480878 3.338847 2.697743 0.000000 15 H 3.467736 4.233097 3.759898 1.074412 0.000000 16 H 2.728877 3.716827 2.557177 1.070760 1.819106 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): 4.6061606 3.6097615 2.3107753 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.8534308022 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.676436358 A.U. after 10 cycles Convg = 0.7668D-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 -0.003148428 0.000784590 0.000046026 2 1 -0.000363410 0.000286417 0.000080430 3 6 0.000991859 -0.001591692 0.000633658 4 1 0.000126758 -0.000077583 0.000269413 5 1 0.000200049 -0.000245325 0.000067633 6 6 -0.013654344 0.000494927 0.000978516 7 1 -0.001864397 0.000570798 0.000374178 8 1 -0.000858179 -0.000219630 0.000375153 9 6 0.003152375 0.000787381 -0.000045328 10 1 0.000364605 0.000287711 -0.000081295 11 6 -0.000991338 -0.001591445 -0.000626016 12 1 -0.000130744 -0.000080487 -0.000270320 13 1 -0.000198880 -0.000245747 -0.000071674 14 6 0.013641053 0.000488111 -0.000996686 15 1 0.001864733 0.000571190 -0.000374637 16 1 0.000868287 -0.000219216 -0.000359051 ------------------------------------------------------------------- Cartesian Forces: Max 0.013654344 RMS 0.002938450 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.39793 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435421 -0.025609 -0.289571 2 1 0 -1.901595 0.045246 -1.256641 3 6 0 -0.755354 1.215322 0.223886 4 1 0 -1.233242 2.108699 -0.160768 5 1 0 -0.793738 1.252990 1.305811 6 6 0 -1.361152 -1.191140 0.319044 7 1 0 -1.765809 -2.087173 -0.114152 8 1 0 -0.893468 -1.301078 1.276813 9 6 0 1.435391 -0.025698 0.289602 10 1 0 1.901449 0.045123 1.256726 11 6 0 0.755421 1.215264 -0.223898 12 1 0 1.233329 2.108622 0.160739 13 1 0 0.793838 1.252890 -1.305835 14 6 0 1.361112 -1.191212 -0.319061 15 1 0 1.765663 -2.087276 0.114168 16 1 0 0.893605 -1.301101 -1.276862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075900 0.000000 3 C 1.505338 2.207919 0.000000 4 H 2.147728 2.430117 1.083723 0.000000 5 H 2.142852 3.041734 1.083261 1.753925 0.000000 6 C 1.316962 2.074490 2.483366 3.336992 2.696189 7 H 2.095227 2.423001 3.470125 4.229792 3.757380 8 H 2.091433 3.040936 2.731301 3.716001 2.556179 9 C 2.928652 3.678501 2.518692 3.446749 2.763465 10 H 3.678416 4.558525 3.081352 4.011723 2.953877 11 C 2.518703 3.081433 1.575738 2.181052 2.177459 12 H 3.446730 4.011762 2.181016 2.487436 2.480383 13 H 2.763503 2.954011 2.177487 2.480452 3.056320 14 C 3.029868 3.612913 3.250481 4.200612 3.641114 15 H 3.828892 4.458200 4.156287 5.164806 4.373548 16 H 2.833017 3.102612 3.362096 4.170836 4.005085 6 7 8 9 10 6 C 0.000000 7 H 1.074375 0.000000 8 H 1.071511 1.820359 0.000000 9 C 3.029813 3.828887 2.832801 0.000000 10 H 3.612777 4.458113 3.102293 1.075898 0.000000 11 C 3.250452 4.156288 3.361985 1.505333 2.207909 12 H 4.200573 5.164793 4.170724 2.147733 2.430144 13 H 3.641084 4.373548 4.004975 2.142847 3.041747 14 C 2.796050 3.259198 2.764419 1.316970 2.074510 15 H 3.259141 3.538845 3.006797 2.095223 2.423015 16 H 2.764585 3.007039 3.116871 2.091409 3.040910 11 12 13 14 15 11 C 0.000000 12 H 1.083712 0.000000 13 H 1.083272 1.753930 0.000000 14 C 2.483353 3.336980 2.696137 0.000000 15 H 3.470108 4.229788 3.757334 1.074374 0.000000 16 H 2.731285 3.715954 2.556102 1.071457 1.820308 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): 4.6200712 3.5398222 2.2861401 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.2935335556 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.678386123 A.U. after 10 cycles Convg = 0.7107D-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 -0.003229995 0.000480379 0.000269754 2 1 -0.000327574 0.000278801 0.000051337 3 6 0.001483552 -0.001710505 0.000521431 4 1 -0.000088161 0.000083300 0.000248923 5 1 0.000063879 -0.000237907 0.000305783 6 6 -0.011798902 0.000731725 0.000863518 7 1 -0.001512042 0.000548560 0.000285627 8 1 -0.001040004 -0.000177137 0.000034381 9 6 0.003225889 0.000473400 -0.000278659 10 1 0.000328153 0.000276187 -0.000049703 11 6 -0.001487942 -0.001710006 -0.000532708 12 1 0.000095654 0.000088707 -0.000247156 13 1 -0.000066541 -0.000236739 -0.000297982 14 6 0.011824607 0.000742914 -0.000820907 15 1 0.001513077 0.000547254 -0.000284692 16 1 0.001016352 -0.000178932 -0.000068947 ------------------------------------------------------------------- Cartesian Forces: Max 0.011824607 RMS 0.002590698 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.71217 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443135 -0.024260 -0.289275 2 1 0 -1.910900 0.054097 -1.255104 3 6 0 -0.751543 1.211772 0.225940 4 1 0 -1.232914 2.107713 -0.151676 5 1 0 -0.789948 1.244391 1.308968 6 6 0 -1.389099 -1.189176 0.321079 7 1 0 -1.810502 -2.077806 -0.110521 8 1 0 -0.921519 -1.306939 1.276733 9 6 0 1.443109 -0.024349 0.289282 10 1 0 1.910828 0.053949 1.255142 11 6 0 0.751609 1.211727 -0.225950 12 1 0 1.233107 2.107638 0.151641 13 1 0 0.789982 1.244331 -1.308961 14 6 0 1.389069 -1.189243 -0.321069 15 1 0 1.810413 -2.077916 0.110505 16 1 0 0.921323 -1.306954 -1.276784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 C 1.507156 2.208576 0.000000 4 H 2.146727 2.427871 1.084907 0.000000 5 H 2.142547 3.041019 1.084200 1.753575 0.000000 6 C 1.316237 2.074212 2.485976 3.334272 2.693911 7 H 2.093791 2.421809 3.472163 4.225384 3.754127 8 H 2.090390 3.039983 2.734404 3.714454 2.554924 9 C 2.943659 3.693326 2.519623 3.449816 2.763332 10 H 3.693292 4.572410 3.080264 4.010012 2.951989 11 C 2.519638 3.080295 1.569609 2.178679 2.175647 12 H 3.449880 4.010080 2.178746 2.484605 2.485428 13 H 2.763313 2.952003 2.175610 2.485326 3.057733 14 C 3.062609 3.648028 3.262868 4.215851 3.650713 15 H 3.868191 4.500949 4.171209 5.181705 4.385877 16 H 2.865508 3.142358 3.376483 4.191247 4.015460 6 7 8 9 10 6 C 0.000000 7 H 1.074021 0.000000 8 H 1.070409 1.819065 0.000000 9 C 3.062554 3.868141 2.865583 0.000000 10 H 3.647925 4.500857 3.142400 1.076000 0.000000 11 C 3.262853 4.171183 3.376551 1.507156 2.208590 12 H 4.215882 5.181721 4.191371 2.146722 2.427892 13 H 3.650669 4.385815 4.015475 2.142547 3.041041 14 C 2.851416 3.327331 2.811697 1.316217 2.074175 15 H 3.327323 3.627655 3.068867 2.093803 2.421802 16 H 2.811599 3.068754 3.149050 2.090430 3.040037 11 12 13 14 15 11 C 0.000000 12 H 1.084929 0.000000 13 H 1.084181 1.753573 0.000000 14 C 2.485972 3.334247 2.693904 0.000000 15 H 3.472178 4.225381 3.754130 1.074024 0.000000 16 H 2.734375 3.714438 2.554867 1.070529 1.819185 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): 4.6364205 3.4723875 2.2623725 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 227.7761122086 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.680097474 A.U. after 10 cycles Convg = 0.7148D-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 -0.002604307 0.001363714 0.000049922 2 1 -0.000203994 0.000190653 0.000048404 3 6 -0.000857235 -0.001389738 0.001249255 4 1 0.000469241 -0.000372993 0.000379251 5 1 0.000407314 -0.000252479 -0.000223611 6 6 -0.010850854 0.000301515 0.000038401 7 1 -0.001467345 0.000313489 0.000132405 8 1 -0.000354846 -0.000146943 0.000881801 9 6 0.002615322 0.001380024 -0.000034899 10 1 0.000206346 0.000196923 -0.000051177 11 6 0.000863612 -0.001390946 -0.001227704 12 1 -0.000483848 -0.000383518 -0.000382152 13 1 -0.000403338 -0.000254460 0.000211039 14 6 0.010792754 0.000270938 -0.000130371 15 1 0.001465500 0.000316916 -0.000135145 16 1 0.000405677 -0.000143094 -0.000805418 ------------------------------------------------------------------- Cartesian Forces: Max 0.010850854 RMS 0.002364021 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 -1.443004 -0.023883 -0.289263 2 1 0 -1.910364 0.053641 -1.255232 3 6 0 -0.753141 1.211541 0.226117 4 1 0 -1.230810 2.107567 -0.152420 5 1 0 -0.788507 1.244655 1.308305 6 6 0 -1.389174 -1.189333 0.321245 7 1 0 -1.811608 -2.077841 -0.109728 8 1 0 -0.919453 -1.306320 1.277930 9 6 0 1.442979 -0.023969 0.289286 10 1 0 1.910268 0.053525 1.255291 11 6 0 0.753207 1.211486 -0.226127 12 1 0 1.230914 2.107487 0.152393 13 1 0 0.788584 1.244568 -1.308323 14 6 0 1.389127 -1.189409 -0.321258 15 1 0 1.811482 -2.077945 0.109732 16 1 0 0.919554 -1.306341 -1.277943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075886 0.000000 3 C 1.505921 2.207780 0.000000 4 H 2.146353 2.428293 1.083661 0.000000 5 H 2.142377 3.041185 1.083272 1.753273 0.000000 6 C 1.316774 2.074103 2.485514 3.334515 2.694325 7 H 2.094480 2.421807 3.471769 4.225730 3.754536 8 H 2.091613 3.041103 2.733787 3.714495 2.554515 9 C 2.943402 3.692759 2.520599 3.447854 2.761763 10 H 3.692706 4.571647 3.081225 4.008380 2.950422 11 C 2.520608 3.081278 1.572772 2.178237 2.175423 12 H 3.447845 4.008406 2.178217 2.480523 2.481667 13 H 2.761781 2.950499 2.175434 2.481699 3.055152 14 C 3.062751 3.647481 3.263968 4.214573 3.649963 15 H 3.869115 4.500992 4.172716 5.181002 4.385909 16 H 2.864240 3.139825 3.376364 4.188751 4.014192 6 7 8 9 10 6 C 0.000000 7 H 1.074075 0.000000 8 H 1.072180 1.821203 0.000000 9 C 3.062708 3.869101 2.864075 0.000000 10 H 3.647390 4.500929 3.139588 1.075886 0.000000 11 C 3.263946 4.172709 3.376289 1.505917 2.207774 12 H 4.214546 5.180987 4.188675 2.146350 2.428306 13 H 3.649931 4.385890 4.014116 2.142376 3.041197 14 C 2.851625 3.328478 2.810803 1.316781 2.074121 15 H 3.328448 3.629731 3.068893 2.094481 2.421824 16 H 2.810929 3.069070 3.148720 2.091568 3.041057 11 12 13 14 15 11 C 0.000000 12 H 1.083651 0.000000 13 H 1.083279 1.753275 0.000000 14 C 2.485506 3.334501 2.694289 0.000000 15 H 3.471758 4.225722 3.754503 1.074073 0.000000 16 H 2.733759 3.714435 2.554450 1.072109 1.821140 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): 4.6364555 3.4713719 2.2620954 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 227.7605717903 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.680103046 A.U. after 8 cycles Convg = 0.9550D-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 -0.002969442 0.000437065 0.000334117 2 1 -0.000294733 0.000274524 -0.000008548 3 6 0.001262466 -0.001727257 0.000731196 4 1 -0.000158611 0.000204153 0.000212383 5 1 0.000044624 -0.000251052 0.000362338 6 6 -0.010187410 0.000837253 0.000939970 7 1 -0.001320252 0.000344192 0.000165055 8 1 -0.001093132 -0.000119943 -0.000264404 9 6 0.002969126 0.000428809 -0.000340555 10 1 0.000293899 0.000272472 0.000008950 11 6 -0.001267249 -0.001729456 -0.000738865 12 1 0.000163569 0.000209803 -0.000210564 13 1 -0.000045390 -0.000250432 -0.000357195 14 6 0.010216776 0.000851486 -0.000889357 15 1 0.001320943 0.000343113 -0.000163253 16 1 0.001064815 -0.000124731 0.000218732 ------------------------------------------------------------------- Cartesian Forces: Max 0.010216776 RMS 0.002268214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000097716 Magnitude of corrector gradient = 0.0159215999 Magnitude of analytic gradient = 0.0157146477 Magnitude of difference = 0.0026239689 Angle between gradients (degrees)= 9.4859 Pt 16 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 -1.443139 -0.024057 -0.289227 2 1 0 -1.910260 0.053796 -1.255375 3 6 0 -0.752360 1.211536 0.226053 4 1 0 -1.232234 2.107631 -0.151799 5 1 0 -0.789464 1.244451 1.308873 6 6 0 -1.389073 -1.189173 0.321085 7 1 0 -1.810577 -2.077678 -0.110280 8 1 0 -0.921604 -1.306287 1.277658 9 6 0 1.443114 -0.024146 0.289243 10 1 0 1.910169 0.053663 1.255425 11 6 0 0.752425 1.211484 -0.226064 12 1 0 1.232375 2.107555 0.151767 13 1 0 0.789528 1.244373 -1.308881 14 6 0 1.389038 -1.189244 -0.321086 15 1 0 1.810471 -2.077784 0.110276 16 1 0 0.921515 -1.306316 -1.277694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075967 0.000000 3 C 1.506447 2.208104 0.000000 4 H 2.146500 2.428134 1.084453 0.000000 5 H 2.142505 3.041251 1.083955 1.753479 0.000000 6 C 1.316396 2.074087 2.485526 3.334237 2.694027 7 H 2.093893 2.421644 3.471580 4.225283 3.754092 8 H 2.090751 3.040316 2.733852 3.714118 2.554349 9 C 2.943652 3.692836 2.520121 3.449127 2.762859 10 H 3.692786 4.571630 3.080477 4.009210 2.951076 11 C 2.520130 3.080522 1.571237 2.178868 2.175899 12 H 3.449149 4.009256 2.178885 2.483234 2.484286 13 H 2.762863 2.951134 2.175895 2.484265 3.057098 14 C 3.062663 3.647385 3.263233 4.215342 3.650412 15 H 3.868252 4.500275 4.171466 5.181161 4.385606 16 H 2.865806 3.141553 3.376787 4.190622 4.015494 6 7 8 9 10 6 C 0.000000 7 H 1.073863 0.000000 8 H 1.071109 1.819805 0.000000 9 C 3.062611 3.868219 2.865789 0.000000 10 H 3.647277 4.500191 3.141481 1.075966 0.000000 11 C 3.263210 4.171447 3.376792 1.506444 2.208106 12 H 4.215338 5.181158 4.190653 2.146499 2.428155 13 H 3.650375 4.385568 4.015473 2.142502 3.041265 14 C 2.851365 3.327355 2.812250 1.316389 2.074074 15 H 3.327334 3.627758 3.069564 2.093898 2.421647 16 H 2.812230 3.069557 3.150701 2.090769 3.040341 11 12 13 14 15 11 C 0.000000 12 H 1.084459 0.000000 13 H 1.083952 1.753479 0.000000 14 C 2.485519 3.334219 2.694001 0.000000 15 H 3.471580 4.225278 3.754072 1.073863 0.000000 16 H 2.733832 3.714096 2.554292 1.071159 1.819853 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): 4.6369895 3.4717829 2.2623691 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 227.7729651887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.680103520 A.U. after 8 cycles Convg = 0.8442D-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 -0.002727012 0.000970536 0.000055696 2 1 -0.000235855 0.000231991 0.000031280 3 6 0.000107657 -0.001387884 0.001129697 4 1 0.000250368 -0.000167070 0.000306858 5 1 0.000274472 -0.000271301 -0.000074555 6 6 -0.010611413 0.000571504 0.000526984 7 1 -0.001448385 0.000212739 0.000090825 8 1 -0.000600779 -0.000158036 0.000411143 9 6 0.002730967 0.000976062 -0.000052144 10 1 0.000238523 0.000234320 -0.000031635 11 6 -0.000107136 -0.001388592 -0.001125199 12 1 -0.000254109 -0.000169648 -0.000307229 13 1 -0.000273821 -0.000271771 0.000072709 14 6 0.010585352 0.000559697 -0.000562717 15 1 0.001448322 0.000213274 -0.000091607 16 1 0.000622850 -0.000155821 -0.000380106 ------------------------------------------------------------------- Cartesian Forces: Max 0.010611413 RMS 0.002306783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000037243 Magnitude of corrector gradient = 0.0158008198 Magnitude of analytic gradient = 0.0159818597 Magnitude of difference = 0.0016184273 Angle between gradients (degrees)= 5.8011 Pt 16 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: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31364 NET REACTION COORDINATE UP TO THIS POINT = 5.02581 # OF POINTS ALONG THE PATH = 16 # 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 -1.450588 -0.021913 -0.288979 2 1 0 -1.918621 0.062001 -1.254202 3 6 0 -0.752315 1.207552 0.228872 4 1 0 -1.227665 2.106823 -0.143976 5 1 0 -0.782954 1.236014 1.311105 6 6 0 -1.417190 -1.187582 0.323494 7 1 0 -1.857545 -2.069038 -0.104988 8 1 0 -0.945087 -1.310859 1.279397 9 6 0 1.450562 -0.022001 0.289009 10 1 0 1.918533 0.061900 1.254262 11 6 0 0.752378 1.207492 -0.228880 12 1 0 1.227755 2.106742 0.143944 13 1 0 0.783024 1.235915 -1.311122 14 6 0 1.417140 -1.187662 -0.323517 15 1 0 1.857405 -2.069139 0.105007 16 1 0 0.945300 -1.310895 -1.279405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.505769 2.207275 0.000000 4 H 2.145283 2.427204 1.083356 0.000000 5 H 2.142051 3.041191 1.083041 1.753093 0.000000 6 C 1.317203 2.074130 2.487504 3.332799 2.692851 7 H 2.095277 2.421931 3.474052 4.223279 3.752789 8 H 2.092060 3.041650 2.735536 3.713003 2.552225 9 C 2.958165 3.706744 2.523506 3.448517 2.759687 10 H 3.706695 4.584336 3.081780 4.004415 2.946151 11 C 2.523511 3.081829 1.572780 2.176367 2.174766 12 H 3.448495 4.004430 2.176334 2.472243 2.482616 13 H 2.759698 2.946219 2.174776 2.482656 3.054237 14 C 3.095808 3.681730 3.278524 4.228577 3.658771 15 H 3.910137 4.543961 4.190785 5.197914 4.398886 16 H 2.895288 3.176086 3.391072 4.206159 4.022977 6 7 8 9 10 6 C 0.000000 7 H 1.074465 0.000000 8 H 1.073232 1.823166 0.000000 9 C 3.095766 3.910136 2.895023 0.000000 10 H 3.681655 4.543921 3.175755 1.075988 0.000000 11 C 3.278494 4.190786 3.390926 1.505764 2.207263 12 H 4.228539 5.197901 4.206007 2.145282 2.427212 13 H 3.658723 4.398872 4.022837 2.142051 3.041199 14 C 2.907241 3.398255 2.857381 1.317220 2.074171 15 H 3.398214 3.720880 3.131796 2.095268 2.421952 16 H 2.857596 3.132087 3.181357 2.091999 3.041582 11 12 13 14 15 11 C 0.000000 12 H 1.083343 0.000000 13 H 1.083049 1.753095 0.000000 14 C 2.487494 3.332789 2.692805 0.000000 15 H 3.474028 4.223263 3.752745 1.074461 0.000000 16 H 2.735524 3.712943 2.552172 1.073100 1.823038 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): 4.6527118 3.4030832 2.2376522 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 227.1949836054 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.681600898 A.U. after 10 cycles Convg = 0.4399D-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 -0.003119868 -0.000378609 0.000593252 2 1 -0.000234081 0.000288249 0.000012886 3 6 0.002434311 -0.001734156 0.000500780 4 1 -0.000444702 0.000362566 0.000191071 5 1 -0.000088905 -0.000253992 0.000526034 6 6 -0.008653589 0.001222730 0.000877414 7 1 -0.000869439 0.000597061 0.000203025 8 1 -0.001401687 -0.000106951 -0.000773018 9 6 0.003115972 -0.000394723 -0.000610649 10 1 0.000230741 0.000282424 -0.000011629 11 6 -0.002439970 -0.001733123 -0.000510867 12 1 0.000452166 0.000369674 -0.000189132 13 1 0.000088183 -0.000253100 -0.000519954 14 6 0.008712173 0.001251556 -0.000778255 15 1 0.000872003 0.000593787 -0.000200088 16 1 0.001346693 -0.000113392 0.000689129 ------------------------------------------------------------------- Cartesian Forces: Max 0.008712173 RMS 0.002056389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.451008 -0.022413 -0.288755 2 1 0 -1.918413 0.062518 -1.254267 3 6 0 -0.750272 1.207533 0.228815 4 1 0 -1.230412 2.106820 -0.142345 5 1 0 -0.784069 1.235257 1.312106 6 6 0 -1.416875 -1.187078 0.323056 7 1 0 -1.854714 -2.068227 -0.106660 8 1 0 -0.949492 -1.311246 1.278462 9 6 0 1.450986 -0.022503 0.288768 10 1 0 1.918326 0.062383 1.254312 11 6 0 0.750334 1.207481 -0.228824 12 1 0 1.230544 2.106746 0.142317 13 1 0 0.784134 1.235179 -1.312114 14 6 0 1.416843 -1.187150 -0.323056 15 1 0 1.854613 -2.068334 0.106661 16 1 0 0.949385 -1.311288 -1.278512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076055 0.000000 3 C 1.507208 2.207973 0.000000 4 H 2.145631 2.426702 1.084902 0.000000 5 H 2.142265 3.041106 1.084173 1.753361 0.000000 6 C 1.316026 2.073880 2.487449 3.331836 2.691909 7 H 2.093202 2.420978 3.473174 4.221617 3.751292 8 H 2.090162 3.039860 2.735999 3.712248 2.552092 9 C 2.958902 3.706890 2.522324 3.451054 2.761277 10 H 3.706839 4.584052 3.079679 4.005612 2.946508 11 C 2.522328 3.079722 1.568838 2.177073 2.174771 12 H 3.451066 4.005651 2.177084 2.477365 2.487280 13 H 2.761279 2.946565 2.174771 2.487271 3.057089 14 C 3.095538 3.681407 3.276500 4.229758 3.658664 15 H 3.907592 4.541848 4.187081 5.197239 4.396527 16 H 2.898742 3.179968 3.391950 4.210208 4.025053 6 7 8 9 10 6 C 0.000000 7 H 1.073677 0.000000 8 H 1.070825 1.819618 0.000000 9 C 3.095487 3.907557 2.898731 0.000000 10 H 3.681298 4.541759 3.179908 1.076052 0.000000 11 C 3.276474 4.187059 3.391946 1.507207 2.207973 12 H 4.229748 5.197230 4.210231 2.145633 2.426726 13 H 3.658627 4.396491 4.025024 2.142260 3.041116 14 C 2.906444 3.395027 2.860034 1.316015 2.073863 15 H 3.395007 3.715456 3.131980 2.093203 2.420974 16 H 2.860006 3.131959 3.184941 2.090200 3.039904 11 12 13 14 15 11 C 0.000000 12 H 1.084907 0.000000 13 H 1.084171 1.753362 0.000000 14 C 2.487442 3.331821 2.691883 0.000000 15 H 3.473175 4.221614 3.751272 1.073678 0.000000 16 H 2.735994 3.712244 2.552044 1.070898 1.819687 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): 4.6547228 3.4045627 2.2385712 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 227.2474657667 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.681609317 A.U. after 9 cycles Convg = 0.6854D-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 -0.002398018 0.001332643 -0.000062957 2 1 -0.000158098 0.000175142 0.000035011 3 6 -0.000266483 -0.001221414 0.001268191 4 1 0.000372855 -0.000337878 0.000378118 5 1 0.000324528 -0.000266235 -0.000173744 6 6 -0.009516001 0.000375177 0.000154091 7 1 -0.001288663 0.000094330 -0.000027218 8 1 -0.000312429 -0.000150265 0.000747189 9 6 0.002399838 0.001342072 0.000067479 10 1 0.000161683 0.000177652 -0.000034318 11 6 0.000267347 -0.001221306 -0.001265527 12 1 -0.000375414 -0.000340657 -0.000378488 13 1 -0.000324534 -0.000266325 0.000172940 14 6 0.009482267 0.000357169 -0.000205621 15 1 0.001288309 0.000095228 0.000025453 16 1 0.000342813 -0.000145334 -0.000700596 ------------------------------------------------------------------- Cartesian Forces: Max 0.009516001 RMS 0.002082694 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000201910 Magnitude of corrector gradient = 0.0142164457 Magnitude of analytic gradient = 0.0144293299 Magnitude of difference = 0.0037958907 Angle between gradients (degrees)= 15.2058 Pt 17 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 -1.450784 -0.021934 -0.288783 2 1 0 -1.918120 0.062275 -1.254286 3 6 0 -0.751548 1.207384 0.229139 4 1 0 -1.228368 2.106809 -0.142721 5 1 0 -0.782717 1.235279 1.311694 6 6 0 -1.416981 -1.187372 0.323232 7 1 0 -1.856024 -2.068561 -0.106134 8 1 0 -0.946766 -1.311092 1.279309 9 6 0 1.450760 -0.022022 0.288805 10 1 0 1.918042 0.062159 1.254339 11 6 0 0.751611 1.207330 -0.229147 12 1 0 1.228485 2.106732 0.142693 13 1 0 0.782778 1.235196 -1.311703 14 6 0 1.416935 -1.187449 -0.323245 15 1 0 1.855900 -2.068667 0.106142 16 1 0 0.946868 -1.311118 -1.279341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075960 0.000000 3 C 1.506120 2.207423 0.000000 4 H 2.145309 2.427232 1.083791 0.000000 5 H 2.142061 3.041272 1.083363 1.753138 0.000000 6 C 1.316796 2.073963 2.487270 3.332314 2.692320 7 H 2.094341 2.421275 3.473341 4.222441 3.752011 8 H 2.091620 3.041179 2.735633 3.712616 2.551855 9 C 2.958473 3.706425 2.522927 3.449038 2.759624 10 H 3.706384 4.583594 3.080468 4.004031 2.945097 11 C 2.522932 3.080507 1.571468 2.176431 2.174657 12 H 3.449039 4.004057 2.176425 2.473376 2.484134 13 H 2.759626 2.945146 2.174654 2.484137 3.054993 14 C 3.095711 3.681201 3.277602 4.228753 3.658019 15 H 3.908867 4.542565 4.188845 5.197042 4.396784 16 H 2.896884 3.177262 3.391605 4.207825 4.023564 6 7 8 9 10 6 C 0.000000 7 H 1.074062 0.000000 8 H 1.072610 1.822076 0.000000 9 C 3.095669 3.908851 2.896710 0.000000 10 H 3.681123 4.542513 3.177037 1.075962 0.000000 11 C 3.277577 4.188837 3.391514 1.506117 2.207421 12 H 4.228736 5.197036 4.207746 2.145308 2.427246 13 H 3.657975 4.396758 4.023461 2.142059 3.041284 14 C 2.906719 3.396433 2.858417 1.316802 2.073981 15 H 3.396404 3.717989 3.131321 2.094340 2.421288 16 H 2.858555 3.131507 3.183165 2.091592 3.041152 11 12 13 14 15 11 C 0.000000 12 H 1.083789 0.000000 13 H 1.083363 1.753139 0.000000 14 C 2.487263 3.332302 2.692287 0.000000 15 H 3.473330 4.222433 3.751983 1.074061 0.000000 16 H 2.735620 3.712572 2.551801 1.072557 1.822027 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): 4.6539606 3.4038935 2.2382687 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 227.2235309245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.681609933 A.U. after 9 cycles Convg = 0.4809D-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 -0.002808628 0.000149530 0.000395843 2 1 -0.000236428 0.000266543 -0.000006158 3 6 0.001562720 -0.001538929 0.000745216 4 1 -0.000209735 0.000175372 0.000243539 5 1 0.000030254 -0.000255838 0.000329861 6 6 -0.008879910 0.000975601 0.000778251 7 1 -0.001057048 0.000330247 0.000112317 8 1 -0.001090044 -0.000103006 -0.000396542 9 6 0.002808711 0.000143339 -0.000402198 10 1 0.000233798 0.000264235 0.000005473 11 6 -0.001563974 -0.001537713 -0.000745246 12 1 0.000210858 0.000176745 -0.000243316 13 1 -0.000029832 -0.000255656 -0.000329956 14 6 0.008904989 0.000986149 -0.000738635 15 1 0.001057615 0.000329678 -0.000111478 16 1 0.001066655 -0.000106299 0.000363028 ------------------------------------------------------------------- Cartesian Forces: Max 0.008904989 RMS 0.002010824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000091486 Magnitude of corrector gradient = 0.0140400672 Magnitude of analytic gradient = 0.0139313977 Magnitude of difference = 0.0025613109 Angle between gradients (degrees)= 10.4983 Pt 17 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 -1.450948 -0.022225 -0.288722 2 1 0 -1.918147 0.062312 -1.254340 3 6 0 -0.750828 1.207451 0.228961 4 1 0 -1.229879 2.106784 -0.142386 5 1 0 -0.783683 1.235298 1.312052 6 6 0 -1.416909 -1.187174 0.323162 7 1 0 -1.854824 -2.068502 -0.106441 8 1 0 -0.948481 -1.310927 1.278885 9 6 0 1.450924 -0.022314 0.288740 10 1 0 1.918052 0.062182 1.254394 11 6 0 0.750891 1.207397 -0.228969 12 1 0 1.229997 2.106709 0.142360 13 1 0 0.783753 1.235214 -1.312062 14 6 0 1.416873 -1.187248 -0.323168 15 1 0 1.854709 -2.068609 0.106446 16 1 0 0.948465 -1.310962 -1.278937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076030 0.000000 3 C 1.506740 2.207749 0.000000 4 H 2.145452 2.426936 1.084522 0.000000 5 H 2.142215 3.041262 1.083947 1.753275 0.000000 6 C 1.316308 2.073877 2.487321 3.331947 2.692071 7 H 2.093704 2.421167 3.473207 4.221950 3.751608 8 H 2.090602 3.040274 2.735623 3.712134 2.551767 9 C 2.958770 3.706601 2.522619 3.450454 2.760837 10 H 3.706547 4.583685 3.079947 4.005105 2.945997 11 C 2.522624 3.079995 1.569988 2.177118 2.174958 12 H 3.450457 4.005139 2.177116 2.476302 2.486452 13 H 2.760845 2.946064 2.174963 2.486461 3.056605 14 C 3.095619 3.681146 3.276943 4.229494 3.658567 15 H 3.907840 4.541697 4.187649 5.197164 4.396635 16 H 2.898025 3.178671 3.391718 4.209265 4.024549 6 7 8 9 10 6 C 0.000000 7 H 1.073810 0.000000 8 H 1.071516 1.820579 0.000000 9 C 3.095569 3.907816 2.897939 0.000000 10 H 3.681039 4.541617 3.178528 1.076028 0.000000 11 C 3.276916 4.187634 3.391672 1.506738 2.207747 12 H 4.229476 5.197154 4.209238 2.145454 2.426959 13 H 3.658529 4.396607 4.024484 2.142210 3.041272 14 C 2.906555 3.395229 2.859505 1.316306 2.073875 15 H 3.395200 3.715638 3.131544 2.093704 2.421171 16 H 2.859553 3.131620 3.184471 2.090619 3.040294 11 12 13 14 15 11 C 0.000000 12 H 1.084523 0.000000 13 H 1.083949 1.753277 0.000000 14 C 2.487313 3.331934 2.692039 0.000000 15 H 3.473202 4.221947 3.751581 1.073810 0.000000 16 H 2.735616 3.712117 2.551713 1.071543 1.820602 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): 4.6544927 3.4042377 2.2384659 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 227.2371769785 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.681611312 A.U. after 8 cycles Convg = 0.9216D-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 -0.002559040 0.000851503 0.000065996 2 1 -0.000186249 0.000219150 0.000025690 3 6 0.000452063 -0.001283797 0.001115159 4 1 0.000189507 -0.000160765 0.000322960 5 1 0.000230894 -0.000273624 -0.000038185 6 6 -0.009232782 0.000608945 0.000425849 7 1 -0.001217994 0.000187308 0.000024426 8 1 -0.000617194 -0.000148607 0.000307916 9 6 0.002559028 0.000853584 -0.000066832 10 1 0.000187951 0.000219608 -0.000024802 11 6 -0.000452719 -0.001283262 -0.001115950 12 1 -0.000189116 -0.000161045 -0.000322800 13 1 -0.000231345 -0.000273308 0.000039156 14 6 0.009221393 0.000603793 -0.000442922 15 1 0.001218414 0.000186958 -0.000024842 16 1 0.000627188 -0.000146441 -0.000290819 ------------------------------------------------------------------- Cartesian Forces: Max 0.009232782 RMS 0.002025564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000035184 Magnitude of corrector gradient = 0.0139804247 Magnitude of analytic gradient = 0.0140335170 Magnitude of difference = 0.0015503792 Angle between gradients (degrees)= 6.3414 Pt 17 Step number 4 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 = 0.31272 NET REACTION COORDINATE UP TO THIS POINT = 5.33853 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458679 -0.020011 -0.288314 2 1 0 -1.925577 0.071057 -1.253520 3 6 0 -0.750182 1.203154 0.232302 4 1 0 -1.225815 2.106132 -0.132946 5 1 0 -0.776959 1.225759 1.315273 6 6 0 -1.444855 -1.185329 0.325205 7 1 0 -1.899888 -2.059370 -0.102643 8 1 0 -0.974373 -1.315745 1.280251 9 6 0 1.458652 -0.020102 0.288337 10 1 0 1.925493 0.070936 1.253575 11 6 0 0.750243 1.203098 -0.232309 12 1 0 1.225941 2.106057 0.132912 13 1 0 0.777009 1.225672 -1.315277 14 6 0 1.444811 -1.185405 -0.325218 15 1 0 1.899752 -2.059477 0.102663 16 1 0 0.974500 -1.315774 -1.280327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076062 0.000000 3 C 1.506367 2.207003 0.000000 4 H 2.144492 2.426289 1.083975 0.000000 5 H 2.142002 3.041604 1.083538 1.753244 0.000000 6 C 1.317028 2.074120 2.489187 3.330404 2.690662 7 H 2.094785 2.421549 3.475352 4.219798 3.750137 8 H 2.091381 3.041054 2.737392 3.710740 2.549400 9 C 2.973776 3.720032 2.525558 3.450321 2.757667 10 H 3.719988 4.595244 3.079635 3.999401 2.939502 11 C 2.525563 3.079675 1.570713 2.174891 2.174367 12 H 3.450330 3.999435 2.174896 2.466128 2.486868 13 H 2.757658 2.939544 2.174355 2.486850 3.055260 14 C 3.128859 3.714829 3.291510 4.243045 3.666222 15 H 3.948587 4.583836 4.205202 5.213155 4.407719 16 H 2.929753 3.214726 3.406989 4.226974 4.032882 6 7 8 9 10 6 C 0.000000 7 H 1.074271 0.000000 8 H 1.072602 1.822622 0.000000 9 C 3.128812 3.948579 2.929539 0.000000 10 H 3.714744 4.583784 3.214471 1.076064 0.000000 11 C 3.291483 4.205200 3.406862 1.506364 2.207002 12 H 4.243035 5.213164 4.226878 2.144496 2.426309 13 H 3.666168 4.407693 4.032730 2.142001 3.041617 14 C 2.961962 3.464154 2.906367 1.317032 2.074136 15 H 3.464110 3.805183 3.193814 2.094779 2.421554 16 H 2.906550 3.194055 3.217867 2.091381 3.041055 11 12 13 14 15 11 C 0.000000 12 H 1.083978 0.000000 13 H 1.083534 1.753246 0.000000 14 C 2.489178 3.330392 2.690627 0.000000 15 H 3.475338 4.219788 3.750109 1.074270 0.000000 16 H 2.737398 3.710713 2.549347 1.072577 1.822594 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): 4.6718491 3.3374722 2.2143434 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 226.6808660891 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.682934406 A.U. after 10 cycles Convg = 0.2977D-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 -0.002737155 -0.000252238 0.000560932 2 1 -0.000175272 0.000230280 0.000018854 3 6 0.002004399 -0.001391428 0.000716811 4 1 -0.000269334 0.000092874 0.000299976 5 1 0.000017172 -0.000257911 0.000224851 6 6 -0.007794549 0.001210640 0.000217223 7 1 -0.000754727 0.000476811 0.000090278 8 1 -0.001010181 -0.000109039 -0.000208508 9 6 0.002736100 -0.000255367 -0.000567857 10 1 0.000171572 0.000227652 -0.000018956 11 6 -0.002002935 -0.001387752 -0.000713174 12 1 0.000267907 0.000091205 -0.000300607 13 1 -0.000015914 -0.000258025 -0.000227610 14 6 0.007812608 0.001216112 -0.000197056 15 1 0.000755909 0.000475656 -0.000090147 16 1 0.000994399 -0.000109472 0.000194990 ------------------------------------------------------------------- Cartesian Forces: Max 0.007812608 RMS 0.001814004 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 -1.459044 -0.020430 -0.288088 2 1 0 -1.925507 0.071319 -1.253483 3 6 0 -0.748400 1.203140 0.232252 4 1 0 -1.227899 2.105862 -0.131433 5 1 0 -0.777185 1.225052 1.315700 6 6 0 -1.444658 -1.184860 0.324772 7 1 0 -1.897204 -2.058782 -0.104294 8 1 0 -0.976872 -1.316055 1.279780 9 6 0 1.459018 -0.020521 0.288105 10 1 0 1.925394 0.071184 1.253542 11 6 0 0.748462 1.203088 -0.232260 12 1 0 1.228013 2.105786 0.131411 13 1 0 0.777258 1.224972 -1.315710 14 6 0 1.444622 -1.184935 -0.324778 15 1 0 1.897086 -2.058893 0.104303 16 1 0 0.976902 -1.316081 -1.279849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076100 0.000000 3 C 1.507612 2.207716 0.000000 4 H 2.144548 2.425905 1.084939 0.000000 5 H 2.142030 3.041454 1.084051 1.753044 0.000000 6 C 1.315941 2.073665 2.489152 3.329257 2.689820 7 H 2.092999 2.420489 3.474644 4.218171 3.748918 8 H 2.090297 3.040087 2.737857 3.709993 2.549194 9 C 2.974406 3.720207 2.524512 3.452107 2.758261 10 H 3.720140 4.595064 3.077910 4.000166 2.939253 11 C 2.524519 3.077971 1.567280 2.175125 2.173536 12 H 3.452109 4.000210 2.175120 2.469938 2.489790 13 H 2.758275 2.939341 2.173545 2.489806 3.056242 14 C 3.128689 3.714624 3.289761 4.243712 3.665464 15 H 3.946253 4.581877 4.201883 5.212128 4.404940 16 H 2.931917 3.217071 3.407285 4.229621 4.033739 6 7 8 9 10 6 C 0.000000 7 H 1.073609 0.000000 8 H 1.071483 1.820526 0.000000 9 C 3.128637 3.946228 2.931790 0.000000 10 H 3.714500 4.581783 3.216873 1.076097 0.000000 11 C 3.289735 4.201871 3.407216 1.507610 2.207710 12 H 4.243691 5.212118 4.229571 2.144551 2.425928 13 H 3.665431 4.404920 4.033653 2.142025 3.041464 14 C 2.961394 3.461217 2.907823 1.315938 2.073661 15 H 3.461184 3.800020 3.192677 2.092999 2.420491 16 H 2.907917 3.192808 3.220083 2.090309 3.040101 11 12 13 14 15 11 C 0.000000 12 H 1.084938 0.000000 13 H 1.084054 1.753048 0.000000 14 C 2.489147 3.329246 2.689790 0.000000 15 H 3.474641 4.218168 3.748896 1.073609 0.000000 16 H 2.737853 3.709971 2.549135 1.071505 1.820546 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): 4.6738242 3.3388676 2.2152115 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 226.7323205414 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.682938810 A.U. after 9 cycles Convg = 0.1597D-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 -0.002126542 0.001278749 -0.000011221 2 1 -0.000124125 0.000172459 0.000024841 3 6 -0.000177815 -0.001177479 0.001220525 4 1 0.000311113 -0.000299398 0.000384956 5 1 0.000269423 -0.000265315 -0.000056989 6 6 -0.008114625 0.000329521 0.000227962 7 1 -0.001133246 0.000063055 -0.000060122 8 1 -0.000460816 -0.000101750 0.000487749 9 6 0.002124881 0.001280526 0.000011369 10 1 0.000125961 0.000172803 -0.000022840 11 6 0.000177310 -0.001177728 -0.001223641 12 1 -0.000309925 -0.000298960 -0.000384633 13 1 -0.000270218 -0.000264754 0.000059145 14 6 0.008108444 0.000325730 -0.000243792 15 1 0.001133083 0.000063034 0.000059772 16 1 0.000467099 -0.000100494 -0.000473082 ------------------------------------------------------------------- Cartesian Forces: Max 0.008114625 RMS 0.001794697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000108820 Magnitude of corrector gradient = 0.0124481292 Magnitude of analytic gradient = 0.0124340228 Magnitude of difference = 0.0029599456 Angle between gradients (degrees)= 13.6639 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 -1.458810 -0.019951 -0.288153 2 1 0 -1.925087 0.071229 -1.253591 3 6 0 -0.749605 1.202979 0.232586 4 1 0 -1.226195 2.105869 -0.131633 5 1 0 -0.776380 1.224967 1.315568 6 6 0 -1.444656 -1.185162 0.324914 7 1 0 -1.898645 -2.059048 -0.103797 8 1 0 -0.975652 -1.315787 1.280521 9 6 0 1.458783 -0.020041 0.288172 10 1 0 1.924998 0.071098 1.253646 11 6 0 0.749667 1.202926 -0.232593 12 1 0 1.226323 2.105793 0.131605 13 1 0 0.776434 1.224889 -1.315572 14 6 0 1.444615 -1.185238 -0.324923 15 1 0 1.898523 -2.059159 0.103805 16 1 0 0.975708 -1.315809 -1.280581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076011 0.000000 3 C 1.506551 2.207111 0.000000 4 H 2.144229 2.426314 1.083977 0.000000 5 H 2.141833 3.041581 1.083535 1.752915 0.000000 6 C 1.316727 2.073888 2.488943 3.329722 2.690113 7 H 2.094125 2.420911 3.474804 4.218945 3.749510 8 H 2.091261 3.040882 2.737416 3.710078 2.548797 9 C 2.973970 3.719669 2.525044 3.450339 2.757090 10 H 3.719622 4.594496 3.078509 3.998664 2.938145 11 C 2.525052 3.078552 1.569781 2.174749 2.173962 12 H 3.450351 3.998700 2.174756 2.466605 2.487658 13 H 2.757088 2.938195 2.173953 2.487643 3.055181 14 C 3.128757 3.714300 3.290745 4.242874 3.665122 15 H 3.947617 4.582692 4.203654 5.212173 4.405559 16 H 2.931047 3.215465 3.407443 4.228042 4.033031 6 7 8 9 10 6 C 0.000000 7 H 1.074047 0.000000 8 H 1.072479 1.822276 0.000000 9 C 3.128708 3.947596 2.930903 0.000000 10 H 3.714202 4.582621 3.215267 1.076013 0.000000 11 C 3.290719 4.203644 3.407368 1.506549 2.207112 12 H 4.242862 5.212172 4.227991 2.144229 2.426336 13 H 3.665076 4.405530 4.032932 2.141832 3.041597 14 C 2.961448 3.462633 2.907265 1.316727 2.073892 15 H 3.462600 3.802839 3.193453 2.094125 2.420914 16 H 2.907377 3.193608 3.219790 2.091258 3.040882 11 12 13 14 15 11 C 0.000000 12 H 1.083979 0.000000 13 H 1.083532 1.752916 0.000000 14 C 2.488937 3.329708 2.690086 0.000000 15 H 3.474799 4.218938 3.749491 1.074047 0.000000 16 H 2.737407 3.710045 2.548741 1.072475 1.822273 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): 4.6730843 3.3382257 2.2149435 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 226.7087435918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.682939221 A.U. after 8 cycles Convg = 0.8114D-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 -0.002493437 0.000086600 0.000425409 2 1 -0.000182605 0.000234485 -0.000019149 3 6 0.001476938 -0.001402275 0.000840498 4 1 -0.000190236 0.000143927 0.000263650 5 1 0.000070125 -0.000256770 0.000250970 6 6 -0.007895829 0.000981516 0.000349405 7 1 -0.000865792 0.000319000 0.000066264 8 1 -0.000888099 -0.000105765 -0.000162474 9 6 0.002494800 0.000085646 -0.000426363 10 1 0.000180919 0.000234256 0.000018361 11 6 -0.001476572 -0.001401434 -0.000837422 12 1 0.000188856 0.000143107 -0.000263837 13 1 -0.000069080 -0.000257006 -0.000252998 14 6 0.007900028 0.000982303 -0.000346673 15 1 0.000866018 0.000319017 -0.000066484 16 1 0.000883967 -0.000106609 0.000160844 ------------------------------------------------------------------- Cartesian Forces: Max 0.007900028 RMS 0.001788261 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000062054 Magnitude of corrector gradient = 0.0122618045 Magnitude of analytic gradient = 0.0123894322 Magnitude of difference = 0.0022080121 Angle between gradients (degrees)= 10.2607 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 -1.458953 -0.020264 -0.288083 2 1 0 -1.925130 0.071200 -1.253625 3 6 0 -0.748850 1.203068 0.232401 4 1 0 -1.227680 2.105826 -0.131237 5 1 0 -0.777040 1.224938 1.315772 6 6 0 -1.444652 -1.184944 0.324820 7 1 0 -1.897356 -2.058979 -0.104178 8 1 0 -0.976686 -1.315712 1.280249 9 6 0 1.458927 -0.020354 0.288101 10 1 0 1.925029 0.071069 1.253682 11 6 0 0.748911 1.203015 -0.232408 12 1 0 1.227797 2.105750 0.131212 13 1 0 0.777107 1.224856 -1.315781 14 6 0 1.444613 -1.185020 -0.324829 15 1 0 1.897233 -2.059089 0.104187 16 1 0 0.976731 -1.315740 -1.280308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076085 0.000000 3 C 1.507213 2.207494 0.000000 4 H 2.144375 2.426085 1.084658 0.000000 5 H 2.141934 3.041549 1.083959 1.752962 0.000000 6 C 1.316182 2.073703 2.489033 3.329299 2.689837 7 H 2.093413 2.420674 3.474666 4.218388 3.749064 8 H 2.090558 3.040327 2.737544 3.709746 2.548730 9 C 2.974225 3.719831 2.524707 3.451717 2.757972 10 H 3.719773 4.594596 3.077997 3.999727 2.938783 11 C 2.524713 3.078049 1.568227 2.175366 2.173907 12 H 3.451719 3.999764 2.175363 2.469463 2.489655 13 H 2.757979 2.938855 2.173910 2.489663 3.056215 14 C 3.128691 3.714286 3.290099 4.243619 3.665408 15 H 3.946475 4.581729 4.202364 5.212199 4.405055 16 H 2.931779 3.216382 3.407391 4.229292 4.033657 6 7 8 9 10 6 C 0.000000 7 H 1.073740 0.000000 8 H 1.071885 1.821186 0.000000 9 C 3.128641 3.946456 2.931642 0.000000 10 H 3.714176 4.581650 3.216180 1.076084 0.000000 11 C 3.290072 4.202354 3.407316 1.507210 2.207491 12 H 4.243599 5.212193 4.229235 2.144377 2.426108 13 H 3.665368 4.405032 4.033565 2.141931 3.041561 14 C 2.961402 3.461394 2.907928 1.316182 2.073706 15 H 3.461359 3.800306 3.192983 2.093412 2.420678 16 H 2.908031 3.193128 3.220604 2.090561 3.040331 11 12 13 14 15 11 C 0.000000 12 H 1.084657 0.000000 13 H 1.083961 1.752965 0.000000 14 C 2.489027 3.329287 2.689806 0.000000 15 H 3.474659 4.218383 3.749038 1.073739 0.000000 16 H 2.737540 3.709719 2.548674 1.071886 1.821186 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): 4.6736337 3.3386252 2.2151598 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 226.7236996328 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.682940359 A.U. after 8 cycles Convg = 0.7253D-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 -0.002250030 0.000865776 0.000076276 2 1 -0.000138333 0.000198708 0.000016548 3 6 0.000376024 -0.001204530 0.001155263 4 1 0.000192277 -0.000165116 0.000330904 5 1 0.000229209 -0.000269435 -0.000005501 6 6 -0.008006177 0.000542727 0.000350287 7 1 -0.001056068 0.000147290 -0.000019208 8 1 -0.000620111 -0.000115623 0.000223275 9 6 0.002248991 0.000865673 -0.000077696 10 1 0.000138606 0.000198338 -0.000015943 11 6 -0.000376308 -0.001204033 -0.001156991 12 1 -0.000191494 -0.000164787 -0.000330647 13 1 -0.000229497 -0.000269055 0.000006700 14 6 0.008007683 0.000542791 -0.000350753 15 1 0.001056649 0.000146633 0.000019332 16 1 0.000618580 -0.000115357 -0.000221847 ------------------------------------------------------------------- Cartesian Forces: Max 0.008007683 RMS 0.001770290 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000028386 Magnitude of corrector gradient = 0.0123439322 Magnitude of analytic gradient = 0.0122649302 Magnitude of difference = 0.0014588022 Angle between gradients (degrees)= 6.7870 Pt 18 Step number 4 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 = 0.31349 NET REACTION COORDINATE UP TO THIS POINT = 5.65202 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466787 -0.017874 -0.287557 2 1 0 -1.931303 0.080348 -1.253256 3 6 0 -0.748006 1.198428 0.236365 4 1 0 -1.223702 2.105054 -0.120067 5 1 0 -0.769728 1.214190 1.319719 6 6 0 -1.472322 -1.182903 0.326469 7 1 0 -1.941049 -2.049481 -0.101714 8 1 0 -1.005227 -1.320337 1.281998 9 6 0 1.466764 -0.017965 0.287568 10 1 0 1.931239 0.080206 1.253294 11 6 0 0.748067 1.198378 -0.236370 12 1 0 1.223841 2.104977 0.120039 13 1 0 0.769771 1.214119 -1.319720 14 6 0 1.472282 -1.182979 -0.326472 15 1 0 1.940943 -2.049596 0.101713 16 1 0 1.005194 -1.320358 -1.282057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076103 0.000000 3 C 1.506828 2.206641 0.000000 4 H 2.143355 2.425748 1.084114 0.000000 5 H 2.141777 3.042212 1.083686 1.752916 0.000000 6 C 1.316948 2.074126 2.490681 3.327443 2.688167 7 H 2.094490 2.421221 3.476573 4.216051 3.747535 8 H 2.091160 3.040896 2.739286 3.707671 2.545724 9 C 2.989396 3.732380 2.527338 3.451374 2.754168 10 H 3.732348 4.604565 3.076186 3.992466 2.930112 11 C 2.527344 3.076211 1.568985 2.173352 2.173791 12 H 3.451393 3.992493 2.173372 2.459292 2.491396 13 H 2.754153 2.930129 2.173774 2.491358 3.055601 14 C 3.161820 3.746907 3.304174 4.257006 3.671917 15 H 3.986483 4.622433 4.218795 5.227359 4.414020 16 H 2.965836 3.253586 3.423974 4.248723 4.042712 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.072428 1.822656 0.000000 9 C 3.161774 3.986450 2.965771 0.000000 10 H 3.746822 4.622362 3.253487 1.076105 0.000000 11 C 3.304151 4.218775 3.423946 1.506827 2.206649 12 H 4.257002 5.227354 4.248726 2.143353 2.425773 13 H 3.671871 4.413974 4.042651 2.141776 3.042231 14 C 3.016127 3.528763 2.957041 1.316940 2.074111 15 H 3.528745 3.887318 3.256502 2.094495 2.421216 16 H 2.957081 3.256558 3.258246 2.091171 3.040912 11 12 13 14 15 11 C 0.000000 12 H 1.084117 0.000000 13 H 1.083682 1.752916 0.000000 14 C 2.490676 3.327424 2.688149 0.000000 15 H 3.476577 4.216046 3.747526 1.074248 0.000000 16 H 2.739271 3.707641 2.545667 1.072468 1.822699 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): 4.6925750 3.2737684 2.1916909 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 226.1875467447 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.684106551 A.U. after 10 cycles Convg = 0.3995D-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 -0.002304871 -0.000254576 0.000594669 2 1 -0.000123924 0.000181830 0.000000413 3 6 0.001756349 -0.001297478 0.000807949 4 1 -0.000238410 0.000102217 0.000294227 5 1 0.000082857 -0.000251164 0.000165059 6 6 -0.007059660 0.001176912 -0.000167845 7 1 -0.000587647 0.000446310 0.000049701 8 1 -0.000750176 -0.000101961 0.000022183 9 6 0.002309170 -0.000249511 -0.000588782 10 1 0.000123007 0.000184395 -0.000001336 11 6 -0.001755622 -0.001299012 -0.000803309 12 1 0.000235031 0.000100735 -0.000294144 13 1 -0.000080966 -0.000251732 -0.000167832 14 6 0.007044062 0.001165747 0.000137014 15 1 0.000586418 0.000448466 -0.000051445 16 1 0.000764382 -0.000101177 0.000003479 ------------------------------------------------------------------- Cartesian Forces: Max 0.007059660 RMS 0.001629277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467019 -0.018296 -0.287313 2 1 0 -1.931230 0.080412 -1.253163 3 6 0 -0.746406 1.198457 0.236346 4 1 0 -1.225626 2.104872 -0.118626 5 1 0 -0.769513 1.213540 1.319985 6 6 0 -1.472284 -1.182455 0.326054 7 1 0 -1.938176 -2.049042 -0.103350 8 1 0 -1.006291 -1.320636 1.281573 9 6 0 1.466994 -0.018386 0.287332 10 1 0 1.931124 0.080288 1.253223 11 6 0 0.746467 1.198404 -0.236352 12 1 0 1.225733 2.104795 0.118608 13 1 0 0.769585 1.213462 -1.319996 14 6 0 1.472242 -1.182534 -0.326067 15 1 0 1.938049 -2.049152 0.103359 16 1 0 1.006378 -1.320665 -1.281621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076152 0.000000 3 C 1.507976 2.207368 0.000000 4 H 2.143495 2.425591 1.085009 0.000000 5 H 2.141808 3.042147 1.083991 1.752745 0.000000 6 C 1.315870 2.073498 2.490721 3.326424 2.687485 7 H 2.092787 2.420060 3.475911 4.214613 3.746477 8 H 2.090398 3.040286 2.739684 3.707124 2.545503 9 C 2.989757 3.732400 2.526350 3.453003 2.754265 10 H 3.732338 4.604319 3.074656 3.993242 2.929532 11 C 2.526356 3.074716 1.565922 2.173636 2.172697 12 H 3.452998 3.993282 2.173624 2.462811 2.493722 13 H 2.754280 2.929620 2.172707 2.493746 3.055867 14 C 3.161678 3.746754 3.302700 4.257765 3.670984 15 H 3.983904 4.620230 4.215561 5.226283 4.410922 16 H 2.966901 3.254745 3.423806 4.250729 4.042812 6 7 8 9 10 6 C 0.000000 7 H 1.073506 0.000000 8 H 1.072036 1.821262 0.000000 9 C 3.161631 3.983889 2.966734 0.000000 10 H 3.746645 4.620153 3.254505 1.076150 0.000000 11 C 3.302673 4.215555 3.423714 1.507973 2.207358 12 H 4.257739 5.226274 4.250647 2.143495 2.425605 13 H 3.670950 4.410909 4.042716 2.141805 3.042155 14 C 3.015874 3.525817 2.957483 1.315875 2.073511 15 H 3.525781 3.881732 3.253931 2.092786 2.420073 16 H 2.957615 3.254112 3.258957 2.090385 3.040272 11 12 13 14 15 11 C 0.000000 12 H 1.085005 0.000000 13 H 1.083995 1.752748 0.000000 14 C 2.490716 3.326415 2.687456 0.000000 15 H 3.475902 4.214606 3.746451 1.073503 0.000000 16 H 2.739680 3.707092 2.545454 1.072004 1.821229 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): 4.6943189 3.2751461 2.1925012 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 226.2359602400 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.684109525 A.U. after 8 cycles Convg = 0.9255D-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 -0.001824274 0.001239011 0.000016717 2 1 -0.000078035 0.000159974 0.000011004 3 6 -0.000166132 -0.001120969 0.001187700 4 1 0.000289598 -0.000274370 0.000376446 5 1 0.000254469 -0.000256645 0.000017527 6 6 -0.006929469 0.000306450 0.000312573 7 1 -0.001014100 0.000010175 -0.000096233 8 1 -0.000539114 -0.000064584 0.000277006 9 6 0.001821214 0.001233398 -0.000021981 10 1 0.000078504 0.000157970 -0.000009752 11 6 0.000164900 -0.001120548 -0.001193164 12 1 -0.000287001 -0.000272277 -0.000375879 13 1 -0.000255391 -0.000255999 -0.000014077 14 6 0.006944527 0.000316687 -0.000288963 15 1 0.001015515 0.000008122 0.000097894 16 1 0.000524789 -0.000066396 -0.000296817 ------------------------------------------------------------------- Cartesian Forces: Max 0.006944527 RMS 0.001550970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000081021 Magnitude of corrector gradient = 0.0109752762 Magnitude of analytic gradient = 0.0107454330 Magnitude of difference = 0.0025867910 Angle between gradients (degrees)= 13.6260 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 -1.466765 -0.017800 -0.287399 2 1 0 -1.930646 0.080409 -1.253354 3 6 0 -0.747547 1.198262 0.236659 4 1 0 -1.223885 2.104887 -0.118845 5 1 0 -0.768891 1.213435 1.319985 6 6 0 -1.472156 -1.182759 0.326184 7 1 0 -1.939932 -2.049240 -0.102808 8 1 0 -1.006093 -1.320308 1.282230 9 6 0 1.466742 -0.017891 0.287410 10 1 0 1.930575 0.080269 1.253394 11 6 0 0.747609 1.198211 -0.236665 12 1 0 1.224019 2.104810 0.118820 13 1 0 0.768941 1.213365 -1.319988 14 6 0 1.472117 -1.182835 -0.326188 15 1 0 1.939830 -2.049353 0.102806 16 1 0 1.006046 -1.320337 -1.282278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076057 0.000000 3 C 1.506890 2.206684 0.000000 4 H 2.143175 2.425929 1.084089 0.000000 5 H 2.141647 3.042285 1.083643 1.752695 0.000000 6 C 1.316679 2.073825 2.490449 3.326906 2.687744 7 H 2.093970 2.420589 3.476102 4.215418 3.747095 8 H 2.091048 3.040723 2.739207 3.707075 2.545101 9 C 2.989293 3.731737 2.526793 3.451189 2.753258 10 H 3.731700 4.603565 3.075061 3.991583 2.928415 11 C 2.526798 3.075091 1.568288 2.173184 2.173284 12 H 3.451204 3.991612 2.173198 2.459415 2.491794 13 H 2.753251 2.928446 2.173273 2.491769 3.055222 14 C 3.161621 3.746228 3.303533 4.256823 3.670710 15 H 3.985519 4.621217 4.217454 5.226465 4.411856 16 H 2.966679 3.253780 3.424266 4.249509 4.042546 6 7 8 9 10 6 C 0.000000 7 H 1.074075 0.000000 8 H 1.072454 1.822561 0.000000 9 C 3.161573 3.985483 2.966626 0.000000 10 H 3.746137 4.621138 3.253685 1.076058 0.000000 11 C 3.303510 4.217432 3.424244 1.506889 2.206690 12 H 4.256815 5.226455 4.249512 2.143174 2.425952 13 H 3.670669 4.411815 4.042497 2.141646 3.042301 14 C 3.015682 3.527412 2.957606 1.316672 2.073812 15 H 3.527397 3.885207 3.255920 2.093974 2.420585 16 H 2.957628 3.255954 3.259664 2.091059 3.040738 11 12 13 14 15 11 C 0.000000 12 H 1.084093 0.000000 13 H 1.083639 1.752695 0.000000 14 C 2.490444 3.326890 2.687726 0.000000 15 H 3.476105 4.215413 3.747086 1.074078 0.000000 16 H 2.739194 3.707050 2.545051 1.072491 1.822602 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): 4.6936762 3.2746600 2.1923262 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 226.2157711783 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.684109530 A.U. after 8 cycles Convg = 0.6612D-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 -0.002158349 0.000013045 0.000451451 2 1 -0.000135025 0.000203719 -0.000034411 3 6 0.001408522 -0.001299166 0.000906884 4 1 -0.000199175 0.000147860 0.000266445 5 1 0.000088057 -0.000249205 0.000213385 6 6 -0.007068172 0.000963357 0.000039687 7 1 -0.000674830 0.000328759 0.000042081 8 1 -0.000713922 -0.000106730 -0.000014780 9 6 0.002161977 0.000018269 -0.000446274 10 1 0.000135168 0.000206083 0.000033526 11 6 -0.001408357 -0.001299809 -0.000902508 12 1 0.000196595 0.000146198 -0.000266537 13 1 -0.000086778 -0.000249680 -0.000215890 14 6 0.007052320 0.000951829 -0.000067576 15 1 0.000673500 0.000330965 -0.000043884 16 1 0.000728468 -0.000105493 0.000038402 ------------------------------------------------------------------- Cartesian Forces: Max 0.007068172 RMS 0.001601206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000055178 Magnitude of corrector gradient = 0.0107449005 Magnitude of analytic gradient = 0.0110934825 Magnitude of difference = 0.0021170432 Angle between gradients (degrees)= 10.9752 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 -1.466904 -0.018154 -0.287317 2 1 0 -1.930766 0.080318 -1.253352 3 6 0 -0.746746 1.198389 0.236476 4 1 0 -1.225527 2.104843 -0.118368 5 1 0 -0.769437 1.213391 1.320116 6 6 0 -1.472251 -1.182520 0.326083 7 1 0 -1.938290 -2.049196 -0.103302 8 1 0 -1.006417 -1.320320 1.281979 9 6 0 1.466880 -0.018244 0.287334 10 1 0 1.930680 0.080194 1.253403 11 6 0 0.746806 1.198336 -0.236481 12 1 0 1.225641 2.104765 0.118347 13 1 0 0.769501 1.213314 -1.320124 14 6 0 1.472207 -1.182599 -0.326094 15 1 0 1.938168 -2.049307 0.103307 16 1 0 1.006482 -1.320351 -1.282018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076145 0.000000 3 C 1.507635 2.207164 0.000000 4 H 2.143343 2.425748 1.084806 0.000000 5 H 2.141729 3.042249 1.083982 1.752695 0.000000 6 C 1.316068 2.073550 2.490605 3.326434 2.687459 7 H 2.093131 2.420228 3.475922 4.214771 3.746573 8 H 2.090545 3.040413 2.739417 3.706848 2.545055 9 C 2.989534 3.731948 2.526445 3.452702 2.754029 10 H 3.731899 4.603758 3.074591 3.992819 2.929030 11 C 2.526449 3.074636 1.566648 2.173891 2.173065 12 H 3.452702 3.992850 2.173886 2.462572 2.493819 13 H 2.754036 2.929093 2.173069 2.493828 3.056010 14 C 3.161615 3.746331 3.302929 4.257722 3.670932 15 H 3.984054 4.620009 4.215925 5.226381 4.411002 16 H 2.966948 3.254247 3.423986 4.250635 4.042875 6 7 8 9 10 6 C 0.000000 7 H 1.073635 0.000000 8 H 1.072254 1.821717 0.000000 9 C 3.161571 3.984036 2.966803 0.000000 10 H 3.746239 4.619943 3.254043 1.076145 0.000000 11 C 3.302903 4.215916 3.423907 1.507633 2.207160 12 H 4.257701 5.226374 4.250568 2.143344 2.425762 13 H 3.670895 4.410982 4.042787 2.141727 3.042259 14 C 3.015819 3.525920 2.957776 1.316072 2.073561 15 H 3.525890 3.881960 3.254423 2.093130 2.420237 16 H 2.957888 3.254576 3.259731 2.090530 3.040399 11 12 13 14 15 11 C 0.000000 12 H 1.084804 0.000000 13 H 1.083984 1.752698 0.000000 14 C 2.490601 3.326423 2.687432 0.000000 15 H 3.475915 4.214764 3.746549 1.073633 0.000000 16 H 2.739409 3.706814 2.545009 1.072225 1.821687 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): 4.6941826 3.2750542 2.1925231 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 226.2304572775 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.684110485 A.U. after 8 cycles Convg = 0.6324D-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 -0.001922271 0.000890670 0.000075351 2 1 -0.000087961 0.000177736 0.000008610 3 6 0.000251827 -0.001119180 0.001181517 4 1 0.000209445 -0.000176514 0.000332269 5 1 0.000235170 -0.000260869 0.000015764 6 6 -0.006909345 0.000482695 0.000339209 7 1 -0.000939464 0.000088910 -0.000060342 8 1 -0.000619634 -0.000083883 0.000129324 9 6 0.001921059 0.000886866 -0.000078908 10 1 0.000087382 0.000176262 -0.000008427 11 6 -0.000252284 -0.001118655 -0.001184070 12 1 -0.000208294 -0.000175388 -0.000331969 13 1 -0.000235490 -0.000260474 -0.000014118 14 6 0.006922592 0.000490129 -0.000318047 15 1 0.000940592 0.000087538 0.000061581 16 1 0.000606676 -0.000085842 -0.000147742 ------------------------------------------------------------------- Cartesian Forces: Max 0.006922592 RMS 0.001541424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000030242 Magnitude of corrector gradient = 0.0109058762 Magnitude of analytic gradient = 0.0106792994 Magnitude of difference = 0.0015123258 Angle between gradients (degrees)= 7.9448 Pt 19 Step number 4 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 = 0.31360 NET REACTION COORDINATE UP TO THIS POINT = 5.96562 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474614 -0.015521 -0.286677 2 1 0 -1.935335 0.089741 -1.253504 3 6 0 -0.745962 1.193353 0.241083 4 1 0 -1.221099 2.104029 -0.105690 5 1 0 -0.761093 1.201487 1.324696 6 6 0 -1.499554 -1.180313 0.327364 7 1 0 -1.981315 -2.039328 -0.101867 8 1 0 -1.037282 -1.324607 1.284247 9 6 0 1.474605 -0.015610 0.286671 10 1 0 1.935345 0.089600 1.253497 11 6 0 0.746022 1.193310 -0.241084 12 1 0 1.221242 2.103952 0.105672 13 1 0 0.761128 1.201438 -1.324692 14 6 0 1.499506 -1.180390 -0.327354 15 1 0 1.981253 -2.039441 0.101845 16 1 0 1.037075 -1.324646 -1.284254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076150 0.000000 3 C 1.506931 2.205982 0.000000 4 H 2.142316 2.425894 1.084129 0.000000 5 H 2.141669 3.043343 1.083750 1.752766 0.000000 6 C 1.316969 2.074147 2.491914 3.324451 2.685698 7 H 2.094444 2.421016 3.477634 4.212523 3.745252 8 H 2.091116 3.040898 2.741018 3.704221 2.541470 9 C 3.004433 3.743117 2.528752 3.451613 2.749030 10 H 3.743128 4.611640 3.071264 3.983522 2.917557 11 C 2.528749 3.071242 1.567961 2.171935 2.173276 12 H 3.451629 3.983514 2.171962 2.451469 2.496019 13 H 2.749001 2.917507 2.173255 2.495969 3.055555 14 C 3.194365 3.777449 3.316611 4.270624 3.675992 15 H 4.023707 4.659404 4.231790 5.240846 4.418081 16 H 3.002923 3.291908 3.441830 4.271319 4.052330 6 7 8 9 10 6 C 0.000000 7 H 1.074355 0.000000 8 H 1.072447 1.823002 0.000000 9 C 3.194340 4.023653 3.003033 0.000000 10 H 3.777424 4.659354 3.292027 1.076152 0.000000 11 C 3.316599 4.231748 3.441905 1.506932 2.206001 12 H 4.270630 5.240822 4.271415 2.142311 2.425914 13 H 3.675964 4.418015 4.052375 2.141669 3.043358 14 C 3.069693 3.592317 3.008878 1.316950 2.074106 15 H 3.592350 3.967801 3.319731 2.094456 2.420997 16 H 3.008759 3.319562 3.301538 2.091127 3.040914 11 12 13 14 15 11 C 0.000000 12 H 1.084133 0.000000 13 H 1.083744 1.752763 0.000000 14 C 2.491913 3.324432 2.685701 0.000000 15 H 3.477653 4.212522 3.745265 1.074365 0.000000 16 H 2.740988 3.704200 2.541432 1.072526 1.823095 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): 4.7147107 3.2123291 2.1698401 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 225.7163055201 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.685134083 A.U. after 10 cycles Convg = 0.4892D-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 -0.001973867 -0.000440466 0.000640103 2 1 -0.000090588 0.000146803 -0.000008176 3 6 0.001872324 -0.001178893 0.000826521 4 1 -0.000303327 0.000145842 0.000284893 5 1 0.000064793 -0.000240110 0.000148486 6 6 -0.006459847 0.001183374 -0.000432175 7 1 -0.000354005 0.000489024 0.000043910 8 1 -0.000569764 -0.000102573 0.000114794 9 6 0.001982055 -0.000424286 -0.000622863 10 1 0.000091288 0.000153482 0.000006534 11 6 -0.001872194 -0.001183631 -0.000819358 12 1 0.000298954 0.000144159 -0.000284536 13 1 -0.000062512 -0.000240961 -0.000152432 14 6 0.006424006 0.001153492 0.000368099 15 1 0.000349136 0.000495581 -0.000048009 16 1 0.000603548 -0.000100836 -0.000065791 ------------------------------------------------------------------- Cartesian Forces: Max 0.006459847 RMS 0.001501962 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 -1.474767 -0.016080 -0.286421 2 1 0 -1.935375 0.089660 -1.253331 3 6 0 -0.744149 1.193526 0.241040 4 1 0 -1.223608 2.103868 -0.104091 5 1 0 -0.761023 1.200879 1.324933 6 6 0 -1.499717 -1.179837 0.326961 7 1 0 -1.977444 -2.039021 -0.103788 8 1 0 -1.037262 -1.325034 1.283640 9 6 0 1.474751 -0.016166 0.286437 10 1 0 1.935314 0.089560 1.253369 11 6 0 0.744208 1.193474 -0.241044 12 1 0 1.223707 2.103792 0.104079 13 1 0 0.761097 1.200808 -1.324944 14 6 0 1.499664 -1.179924 -0.326976 15 1 0 1.977321 -2.039128 0.103789 16 1 0 1.037338 -1.325084 -1.283645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076223 0.000000 3 C 1.508365 2.206964 0.000000 4 H 2.142546 2.425778 1.085228 0.000000 5 H 2.141701 3.043248 1.084050 1.752565 0.000000 6 C 1.315748 2.073342 2.492212 3.323366 2.685038 7 H 2.092446 2.419608 3.476965 4.210914 3.744046 8 H 2.090422 3.040426 2.741546 3.703767 2.541309 9 C 3.004634 3.743134 2.527634 3.453723 2.749247 10 H 3.743096 4.611484 3.069702 3.984837 2.917257 11 C 2.527634 3.069739 1.564484 2.172527 2.172110 12 H 3.453710 3.984858 2.172509 2.456153 2.498978 13 H 2.749261 2.917318 2.172124 2.499011 3.055928 14 C 3.194280 3.777496 3.315208 4.271906 3.675288 15 H 4.020187 4.656469 4.227918 5.239617 4.414450 16 H 3.003102 3.292331 3.441185 4.273282 4.052071 6 7 8 9 10 6 C 0.000000 7 H 1.073296 0.000000 8 H 1.072465 1.821723 0.000000 9 C 3.194250 4.020183 3.002958 0.000000 10 H 3.777437 4.656437 3.292142 1.076221 0.000000 11 C 3.315183 4.227914 3.441101 1.508363 2.206950 12 H 4.271877 5.239607 4.273195 2.142545 2.425775 13 H 3.675261 4.414445 4.051997 2.141699 3.043247 14 C 3.069841 3.588613 3.008511 1.315762 2.073372 15 H 3.588590 3.960209 3.315070 2.092442 2.419630 16 H 3.008620 3.315220 3.300745 2.090396 3.040398 11 12 13 14 15 11 C 0.000000 12 H 1.085222 0.000000 13 H 1.084057 1.752568 0.000000 14 C 2.492211 3.323365 2.685015 0.000000 15 H 3.476952 4.210906 3.744017 1.073288 0.000000 16 H 2.741547 3.703742 2.541288 1.072396 1.821648 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): 4.7161222 3.2138335 2.1706223 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 225.7644900477 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.685137271 A.U. after 9 cycles Convg = 0.2676D-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 -0.001501459 0.001294610 -0.000002624 2 1 -0.000026922 0.000139316 0.000007825 3 6 -0.000368072 -0.001004940 0.001195912 4 1 0.000343798 -0.000326129 0.000378627 5 1 0.000275044 -0.000245239 0.000008743 6 6 -0.005874483 0.000273289 0.000420447 7 1 -0.000971103 -0.000103080 -0.000153005 8 1 -0.000567595 -0.000029642 0.000138713 9 6 0.001497899 0.001280609 -0.000009864 10 1 0.000026800 0.000135108 -0.000006751 11 6 0.000366599 -0.001003233 -0.001203318 12 1 -0.000340258 -0.000323287 -0.000378145 13 1 -0.000276539 -0.000244437 -0.000003914 14 6 0.005901162 0.000298720 -0.000366899 15 1 0.000974939 -0.000108477 0.000157226 16 1 0.000540190 -0.000033190 -0.000182972 ------------------------------------------------------------------- Cartesian Forces: Max 0.005901162 RMS 0.001342125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000111620 Magnitude of corrector gradient = 0.0097856373 Magnitude of analytic gradient = 0.0092985176 Magnitude of difference = 0.0029541847 Angle between gradients (degrees)= 17.5702 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 -1.474473 -0.015471 -0.286515 2 1 0 -1.934600 0.089709 -1.253577 3 6 0 -0.745544 1.193233 0.241369 4 1 0 -1.221278 2.103858 -0.104522 5 1 0 -0.760193 1.200788 1.324909 6 6 0 -1.499402 -1.180179 0.327107 7 1 0 -1.980216 -2.039134 -0.102971 8 1 0 -1.037889 -1.324591 1.284382 9 6 0 1.474461 -0.015561 0.286513 10 1 0 1.934592 0.089574 1.253580 11 6 0 0.745604 1.193186 -0.241373 12 1 0 1.221416 2.103782 0.104502 13 1 0 0.760236 1.200731 -1.324908 14 6 0 1.499354 -1.180257 -0.327101 15 1 0 1.980145 -2.039244 0.102958 16 1 0 1.037718 -1.324642 -1.284393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076099 0.000000 3 C 1.506971 2.206011 0.000000 4 H 2.142145 2.426099 1.084067 0.000000 5 H 2.141534 3.043406 1.083665 1.752543 0.000000 6 C 1.316700 2.073783 2.491734 3.323937 2.685338 7 H 2.093962 2.420320 3.477237 4.211932 3.744915 8 H 2.090961 3.040653 2.740945 3.703640 2.540924 9 C 3.004093 3.742280 2.528170 3.451355 2.747990 10 H 3.742279 4.610476 3.070141 3.982624 2.915776 11 C 2.528168 3.070133 1.567343 2.171792 2.172723 12 H 3.451368 3.982626 2.171812 2.451621 2.496311 13 H 2.747969 2.915751 2.172707 2.496273 3.055034 14 C 3.194061 3.776667 3.316050 4.270456 3.674788 15 H 4.022652 4.658096 4.230537 5.239986 4.415929 16 H 3.003464 3.291810 3.442045 4.271975 4.052004 6 7 8 9 10 6 C 0.000000 7 H 1.074222 0.000000 8 H 1.072485 1.822992 0.000000 9 C 3.194033 4.022604 3.003532 0.000000 10 H 3.776631 4.658042 3.291877 1.076100 0.000000 11 C 3.316034 4.230502 3.442089 1.506972 2.206022 12 H 4.270457 5.239966 4.272039 2.142143 2.426115 13 H 3.674759 4.415873 4.052024 2.141532 3.043416 14 C 3.069288 3.591005 3.009205 1.316685 2.073754 15 H 3.591028 3.965712 3.318888 2.093968 2.420304 16 H 3.009117 3.318763 3.302537 2.090977 3.040674 11 12 13 14 15 11 C 0.000000 12 H 1.084072 0.000000 13 H 1.083660 1.752541 0.000000 14 C 2.491730 3.323920 2.685334 0.000000 15 H 3.477248 4.211928 3.744919 1.074229 0.000000 16 H 2.740926 3.703629 2.540895 1.072550 1.823065 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): 4.7156679 3.2133605 2.1705012 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 225.7456844813 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.685136534 A.U. after 8 cycles Convg = 0.8415D-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 -0.001878232 -0.000175375 0.000495040 2 1 -0.000102814 0.000178418 -0.000048596 3 6 0.001594278 -0.001209192 0.000902770 4 1 -0.000281620 0.000207448 0.000252207 5 1 0.000054956 -0.000236888 0.000223909 6 6 -0.006429686 0.000954173 -0.000231429 7 1 -0.000432102 0.000397409 0.000052105 8 1 -0.000561034 -0.000113899 0.000080059 9 6 0.001883628 -0.000161868 -0.000483591 10 1 0.000104065 0.000183028 0.000047721 11 6 -0.001594059 -0.001210618 -0.000896075 12 1 0.000277896 0.000204919 -0.000252361 13 1 -0.000053295 -0.000237618 -0.000227690 14 6 0.006400974 0.000929081 0.000181289 15 1 0.000428429 0.000402119 -0.000055533 16 1 0.000588616 -0.000111137 -0.000039826 ------------------------------------------------------------------- Cartesian Forces: Max 0.006429686 RMS 0.001468307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000091072 Magnitude of corrector gradient = 0.0094441378 Magnitude of analytic gradient = 0.0101727288 Magnitude of difference = 0.0026463856 Angle between gradients (degrees)= 14.9137 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 -1.474631 -0.015951 -0.286429 2 1 0 -1.934866 0.089567 -1.253534 3 6 0 -0.744460 1.193463 0.241159 4 1 0 -1.223549 2.103835 -0.103813 5 1 0 -0.760977 1.200705 1.325074 6 6 0 -1.499652 -1.179893 0.326997 7 1 0 -1.977597 -2.039155 -0.103717 8 1 0 -1.037468 -1.324729 1.284005 9 6 0 1.474616 -0.016038 0.286441 10 1 0 1.934828 0.089462 1.253560 11 6 0 0.744519 1.193412 -0.241163 12 1 0 1.223657 2.103759 0.103799 13 1 0 0.761041 1.200637 -1.325081 14 6 0 1.499597 -1.179978 -0.327007 15 1 0 1.977484 -2.039263 0.103715 16 1 0 1.037505 -1.324777 -1.284009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.508039 2.206754 0.000000 4 H 2.142402 2.425924 1.085039 0.000000 5 H 2.141610 3.043331 1.084064 1.752522 0.000000 6 C 1.315932 2.073408 2.492088 3.323356 2.684966 7 H 2.092776 2.419786 3.476980 4.211052 3.744102 8 H 2.090520 3.040504 2.741290 3.703473 2.540856 9 C 3.004370 3.742626 2.527695 3.453441 2.749018 10 H 3.742605 4.610863 3.069586 3.984408 2.916735 11 C 2.527693 3.069605 1.565149 2.172792 2.172479 12 H 3.453434 3.984418 2.172783 2.455996 2.499158 13 H 2.749021 2.916764 2.172485 2.499172 3.056118 14 C 3.194157 3.777001 3.315392 4.271858 3.675217 15 H 4.020335 4.656235 4.228284 5.239746 4.414553 16 H 3.003168 3.291852 3.441376 4.273243 4.052149 6 7 8 9 10 6 C 0.000000 7 H 1.073442 0.000000 8 H 1.072593 1.822092 0.000000 9 C 3.194131 4.020324 3.003061 0.000000 10 H 3.776961 4.656209 3.291719 1.076218 0.000000 11 C 3.315371 4.228273 3.441315 1.508038 2.206748 12 H 4.271837 5.239735 4.273184 2.142400 2.425924 13 H 3.675189 4.414535 4.052091 2.141609 3.043332 14 C 3.069726 3.588721 3.008823 1.315940 2.073426 15 H 3.588710 3.960516 3.315657 2.092774 2.419800 16 H 3.008903 3.315760 3.301547 2.090496 3.040479 11 12 13 14 15 11 C 0.000000 12 H 1.085036 0.000000 13 H 1.084068 1.752524 0.000000 14 C 2.492086 3.323352 2.684948 0.000000 15 H 3.476972 4.211043 3.744081 1.073437 0.000000 16 H 2.741285 3.703447 2.540834 1.072543 1.822039 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): 4.7160119 3.2138350 2.1706887 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 225.7607120334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.685138141 A.U. after 8 cycles Convg = 0.7714D-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 -0.001593857 0.000969369 0.000046973 2 1 -0.000038137 0.000152513 0.000007289 3 6 0.000019890 -0.001000602 0.001208146 4 1 0.000272293 -0.000234629 0.000335806 5 1 0.000262167 -0.000247200 -0.000007746 6 6 -0.005904658 0.000427986 0.000391867 7 1 -0.000887079 -0.000017287 -0.000116007 8 1 -0.000612852 -0.000051128 0.000048546 9 6 0.001592712 0.000961131 -0.000053945 10 1 0.000037094 0.000149940 -0.000007141 11 6 -0.000020543 -0.000999699 -0.001211930 12 1 -0.000270535 -0.000232804 -0.000335518 13 1 -0.000262800 -0.000246700 0.000010252 14 6 0.005924349 0.000443956 -0.000354387 15 1 0.000889291 -0.000020422 0.000118796 16 1 0.000592666 -0.000054422 -0.000081002 ------------------------------------------------------------------- Cartesian Forces: Max 0.005924349 RMS 0.001335693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000056796 Magnitude of corrector gradient = 0.0097134762 Magnitude of analytic gradient = 0.0092539559 Magnitude of difference = 0.0020171519 Angle between gradients (degrees)= 11.8910 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 -1.474481 -0.015575 -0.286493 2 1 0 -1.934448 0.089585 -1.253669 3 6 0 -0.745255 1.193275 0.241295 4 1 0 -1.221604 2.103798 -0.104419 5 1 0 -0.760197 1.200801 1.324892 6 6 0 -1.499425 -1.180102 0.327088 7 1 0 -1.979439 -2.039220 -0.103208 8 1 0 -1.038071 -1.324527 1.284433 9 6 0 1.474468 -0.015663 0.286495 10 1 0 1.934427 0.089457 1.253679 11 6 0 0.745315 1.193227 -0.241299 12 1 0 1.221732 2.103722 0.104401 13 1 0 0.760250 1.200741 -1.324894 14 6 0 1.499378 -1.180183 -0.327086 15 1 0 1.979359 -2.039330 0.103197 16 1 0 1.037937 -1.324579 -1.284444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076131 0.000000 3 C 1.507198 2.206180 0.000000 4 H 2.142157 2.426103 1.084195 0.000000 5 H 2.141572 3.043460 1.083726 1.752492 0.000000 6 C 1.316522 2.073679 2.491797 3.323760 2.685288 7 H 2.093733 2.420206 3.477199 4.211759 3.744831 8 H 2.090841 3.040587 2.741022 3.703512 2.540892 9 C 3.004099 3.742177 2.527993 3.451628 2.748051 10 H 3.742167 4.610314 3.069859 3.982780 2.915675 11 C 2.527991 3.069862 1.566748 2.171785 2.172460 12 H 3.451634 3.982785 2.171795 2.452243 2.496579 13 H 2.748039 2.915671 2.172452 2.496561 3.055016 14 C 3.194025 3.776510 3.315831 4.270580 3.674751 15 H 4.021996 4.657386 4.229932 5.239731 4.415445 16 H 3.003605 3.291790 3.441983 4.272208 4.052094 6 7 8 9 10 6 C 0.000000 7 H 1.074081 0.000000 8 H 1.072481 1.822775 0.000000 9 C 3.193996 4.021955 3.003640 0.000000 10 H 3.776466 4.657334 3.291814 1.076131 0.000000 11 C 3.315813 4.229902 3.442006 1.507198 2.206186 12 H 4.270573 5.239710 4.272244 2.142155 2.426116 13 H 3.674723 4.415400 4.052101 2.141570 3.043466 14 C 3.069326 3.590297 3.009397 1.316513 2.073661 15 H 3.590312 3.964175 3.318304 2.093738 2.420198 16 H 3.009339 3.318221 3.302868 2.090854 3.040602 11 12 13 14 15 11 C 0.000000 12 H 1.084197 0.000000 13 H 1.083724 1.752491 0.000000 14 C 2.491795 3.323748 2.685280 0.000000 15 H 3.477206 4.211755 3.744828 1.074085 0.000000 16 H 2.741008 3.703501 2.540864 1.072526 1.822825 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): 4.7157754 3.2136437 2.1706441 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 225.7532345877 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.685137599 A.U. after 8 cycles Convg = 0.7332D-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 -0.001801564 0.000074787 0.000378153 2 1 -0.000086904 0.000176969 -0.000032745 3 6 0.001236010 -0.001206603 0.000998090 4 1 -0.000196592 0.000158571 0.000259232 5 1 0.000078465 -0.000240562 0.000194523 6 6 -0.006346425 0.000814158 -0.000104185 7 1 -0.000526805 0.000327847 0.000023077 8 1 -0.000551730 -0.000103929 0.000087435 9 6 0.001805023 0.000082132 -0.000371941 10 1 0.000088558 0.000180028 0.000032762 11 6 -0.001236595 -0.001207913 -0.000995102 12 1 0.000194843 0.000157510 -0.000259062 13 1 -0.000077722 -0.000240862 -0.000196058 14 6 0.006325532 0.000799191 0.000070446 15 1 0.000524569 0.000330519 -0.000025061 16 1 0.000571336 -0.000101841 -0.000059565 ------------------------------------------------------------------- Cartesian Forces: Max 0.006346425 RMS 0.001431366 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000038750 Magnitude of corrector gradient = 0.0094168810 Magnitude of analytic gradient = 0.0099167940 Magnitude of difference = 0.0016531285 Angle between gradients (degrees)= 9.3529 Pt 20 Step number 5 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 = 0.31301 NET REACTION COORDINATE UP TO THIS POINT = 6.27863 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482196 -0.013957 -0.285479 2 1 0 -1.938574 0.099102 -1.253799 3 6 0 -0.740606 1.188776 0.246094 4 1 0 -1.223090 2.102878 -0.087546 5 1 0 -0.752220 1.187383 1.330536 6 6 0 -1.527248 -1.177185 0.327540 7 1 0 -2.013794 -2.029426 -0.106136 8 1 0 -1.068530 -1.329800 1.285415 9 6 0 1.482171 -0.014044 0.285511 10 1 0 1.938463 0.099020 1.253865 11 6 0 0.740664 1.188717 -0.246099 12 1 0 1.223167 2.102802 0.087536 13 1 0 0.752317 1.187297 -1.330552 14 6 0 1.527200 -1.177277 -0.327571 15 1 0 2.013649 -2.029531 0.106146 16 1 0 1.068736 -1.329862 -1.285421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076433 0.000000 3 C 1.509667 2.207306 0.000000 4 H 2.141799 2.426352 1.086134 0.000000 5 H 2.141865 3.044762 1.084505 1.752371 0.000000 6 C 1.315644 2.073338 2.494636 3.320183 2.682880 7 H 2.092098 2.419384 3.478778 4.207314 3.742119 8 H 2.090519 3.040780 2.744257 3.700295 2.537379 9 C 3.018857 3.752835 2.527660 3.455281 2.743721 10 H 3.752766 4.617336 3.062773 3.976209 2.903478 11 C 2.527664 3.062848 1.560902 2.171902 2.171286 12 H 3.455257 3.976255 2.171863 2.452514 2.507029 13 H 2.743763 2.903611 2.171320 2.507107 3.056962 14 C 3.226693 3.807707 3.327197 4.287321 3.679224 15 H 4.054237 4.690479 4.238279 5.252694 4.415619 16 H 3.039530 3.329693 3.458727 4.297798 4.061481 6 7 8 9 10 6 C 0.000000 7 H 1.072901 0.000000 8 H 1.072957 1.821926 0.000000 9 C 3.226649 4.054247 3.039259 0.000000 10 H 3.807614 4.690439 3.329344 1.076427 0.000000 11 C 3.327158 4.238286 3.458561 1.509661 2.207273 12 H 4.287271 5.252688 4.297621 2.141802 2.426337 13 H 3.679192 4.415639 4.061347 2.141860 3.044749 14 C 3.123911 3.648812 3.059870 1.315677 2.073406 15 H 3.648762 4.033033 3.373445 2.092087 2.419430 16 H 3.060079 3.373735 3.343217 2.090485 3.040740 11 12 13 14 15 11 C 0.000000 12 H 1.086127 0.000000 13 H 1.084516 1.752377 0.000000 14 C 2.494635 3.320191 2.682839 0.000000 15 H 3.478748 4.207301 3.742063 1.072884 0.000000 16 H 2.744278 3.700276 2.537370 1.072822 1.821772 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): 4.7373743 3.1553779 2.1493753 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 225.3052243229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.686024956 A.U. after 10 cycles Convg = 0.4885D-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 -0.001101965 0.001560323 -0.000002646 2 1 0.000100722 0.000103098 0.000077598 3 6 -0.002068588 -0.000850566 0.001495950 4 1 0.000792194 -0.000682015 0.000417285 5 1 0.000473729 -0.000242840 -0.000246841 6 6 -0.004529970 0.000327268 0.000543744 7 1 -0.001177006 -0.000261766 -0.000206429 8 1 -0.000670092 0.000042482 -0.000016475 9 6 0.001093390 0.001529629 -0.000028215 10 1 -0.000100082 0.000093017 -0.000074517 11 6 0.002066350 -0.000843819 -0.001508662 12 1 -0.000785570 -0.000678750 -0.000417341 13 1 -0.000477506 -0.000241223 0.000254880 14 6 0.004582552 0.000380977 -0.000433195 15 1 0.001185280 -0.000273003 0.000214544 16 1 0.000616562 0.000037188 -0.000069681 ------------------------------------------------------------------- Cartesian Forces: Max 0.004582552 RMS 0.001216758 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 -1.481841 -0.013028 -0.285463 2 1 0 -1.937145 0.099148 -1.254052 3 6 0 -0.743665 1.188030 0.246705 4 1 0 -1.218026 2.102723 -0.088642 5 1 0 -0.749673 1.187034 1.330120 6 6 0 -1.526058 -1.177462 0.327559 7 1 0 -2.019439 -2.028851 -0.104720 8 1 0 -1.071016 -1.328914 1.286621 9 6 0 1.481828 -0.013122 0.285459 10 1 0 1.937134 0.099000 1.254054 11 6 0 0.743723 1.187982 -0.246708 12 1 0 1.218168 2.102646 0.088625 13 1 0 0.749710 1.186981 -1.330113 14 6 0 1.526016 -1.177536 -0.327549 15 1 0 2.019379 -2.028960 0.104713 16 1 0 1.070811 -1.328976 -1.286647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076127 0.000000 3 C 1.506866 2.205069 0.000000 4 H 2.141200 2.426855 1.083577 0.000000 5 H 2.141571 3.044918 1.083431 1.752349 0.000000 6 C 1.316684 2.073697 2.492835 3.320801 2.683047 7 H 2.094093 2.419941 3.478422 4.208613 3.743392 8 H 2.090881 3.040487 2.742916 3.699878 2.536759 9 C 3.018160 3.751277 2.529247 3.450502 2.740673 10 H 3.751274 4.615261 3.063890 3.971495 2.899747 11 C 2.529242 3.063879 1.567093 2.170298 2.171778 12 H 3.450517 3.971497 2.170323 2.442635 2.500411 13 H 2.740644 2.899716 2.171756 2.500363 3.053684 14 C 3.225687 3.805499 3.328231 4.283333 3.676659 15 H 4.058912 4.693525 4.243065 5.252522 4.417227 16 H 3.041401 3.329925 3.461041 4.295410 4.061026 6 7 8 9 10 6 C 0.000000 7 H 1.074780 0.000000 8 H 1.072288 1.823526 0.000000 9 C 3.225653 4.058851 3.041488 0.000000 10 H 3.805450 4.693452 3.330010 1.076128 0.000000 11 C 3.328215 4.243023 3.461090 1.506869 2.205085 12 H 4.283337 5.252500 4.295482 2.141200 2.426877 13 H 3.676626 4.417165 4.061042 2.141569 3.044929 14 C 3.121590 3.653032 3.061542 1.316659 2.073652 15 H 3.653058 4.044245 3.381940 2.094095 2.419910 16 H 3.061428 3.381778 3.348004 2.090914 3.040525 11 12 13 14 15 11 C 0.000000 12 H 1.083585 0.000000 13 H 1.083421 1.752345 0.000000 14 C 2.492829 3.320778 2.683044 0.000000 15 H 3.478436 4.208607 3.743403 1.074794 0.000000 16 H 2.742906 3.699880 2.536737 1.072387 1.823635 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): 4.7387474 3.1549525 2.1496271 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 225.3058958333 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.686026153 A.U. after 9 cycles Convg = 0.2968D-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 -0.001640474 -0.000284966 0.000537422 2 1 -0.000080988 0.000148195 -0.000072193 3 6 0.002264846 -0.001380997 0.000811617 4 1 -0.000572082 0.000495138 0.000173678 5 1 -0.000119202 -0.000208419 0.000405745 6 6 -0.006209214 0.000696662 -0.000687977 7 1 -0.000029882 0.000675826 0.000185717 8 1 -0.000313637 -0.000139052 0.000293242 9 6 0.001645429 -0.000259361 -0.000519560 10 1 0.000082784 0.000154565 0.000071242 11 6 -0.002263516 -0.001382427 -0.000800311 12 1 0.000567085 0.000491046 -0.000174247 13 1 0.000121385 -0.000209450 -0.000412712 14 6 0.006169312 0.000652434 0.000610595 15 1 0.000024040 0.000683508 -0.000191825 16 1 0.000354116 -0.000132701 -0.000230434 ------------------------------------------------------------------- Cartesian Forces: Max 0.006209214 RMS 0.001464590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000404848 Magnitude of corrector gradient = 0.0084941198 Magnitude of analytic gradient = 0.0101469776 Magnitude of difference = 0.0051445312 Angle between gradients (degrees)= 30.4226 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 -1.481885 -0.013737 -0.285461 2 1 0 -1.937390 0.099065 -1.254079 3 6 0 -0.741243 1.188526 0.246447 4 1 0 -1.222346 2.102877 -0.086859 5 1 0 -0.751652 1.186618 1.330769 6 6 0 -1.526790 -1.177153 0.327396 7 1 0 -2.014389 -2.029002 -0.106140 8 1 0 -1.069225 -1.329425 1.285887 9 6 0 1.481864 -0.013824 0.285482 10 1 0 1.937319 0.098963 1.254125 11 6 0 0.741299 1.188474 -0.246449 12 1 0 1.222441 2.102802 0.086851 13 1 0 0.751727 1.186546 -1.330777 14 6 0 1.526742 -1.177241 -0.327417 15 1 0 2.014262 -2.029112 0.106141 16 1 0 1.069341 -1.329469 -1.285907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076304 0.000000 3 C 1.508945 2.206643 0.000000 4 H 2.141696 2.426717 1.085629 0.000000 5 H 2.141563 3.044698 1.084374 1.752356 0.000000 6 C 1.315731 2.073256 2.494008 3.320074 2.682352 7 H 2.092130 2.419165 3.478176 4.207152 3.741581 8 H 2.090564 3.040678 2.743736 3.699807 2.536403 9 C 3.018242 3.751572 2.527721 3.454246 2.742677 10 H 3.751531 4.615675 3.062230 3.974593 2.901626 11 C 2.527723 3.062272 1.562330 2.171982 2.171756 12 H 3.454234 3.974618 2.171963 2.450950 2.506744 13 H 2.742697 2.901698 2.171772 2.506782 3.056792 14 C 3.226041 3.806294 3.327150 4.286552 3.678110 15 H 4.054397 4.689871 4.238595 5.252258 4.414852 16 H 3.039868 3.328987 3.459280 4.297737 4.061244 6 7 8 9 10 6 C 0.000000 7 H 1.073011 0.000000 8 H 1.072966 1.822219 0.000000 9 C 3.226002 4.054392 3.039682 0.000000 10 H 3.806225 4.689835 3.328755 1.076303 0.000000 11 C 3.327118 4.238591 3.459171 1.508942 2.206630 12 H 4.286518 5.252248 4.297627 2.141695 2.426715 13 H 3.678077 4.414848 4.061146 2.141561 3.044697 14 C 3.122953 3.648844 3.060221 1.315751 2.073293 15 H 3.648813 4.034240 3.374797 2.092127 2.419192 16 H 3.060366 3.374994 3.344785 2.090541 3.040652 11 12 13 14 15 11 C 0.000000 12 H 1.085625 0.000000 13 H 1.084380 1.752360 0.000000 14 C 2.494010 3.320075 2.682326 0.000000 15 H 3.478162 4.207144 3.741549 1.073002 0.000000 16 H 2.743742 3.699782 2.536380 1.072889 1.822134 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): 4.7382529 3.1560355 2.1499615 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 225.3222428333 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.686031207 A.U. after 9 cycles Convg = 0.4839D-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 -0.001197463 0.001275151 0.000026946 2 1 0.000024652 0.000120179 0.000006004 3 6 -0.001123572 -0.000899203 0.001412613 4 1 0.000539584 -0.000457450 0.000343064 5 1 0.000399727 -0.000217560 -0.000172307 6 6 -0.004786509 0.000413311 0.000539818 7 1 -0.001022256 -0.000244393 -0.000196067 8 1 -0.000641837 0.000008030 -0.000051495 9 6 0.001194623 0.001255999 -0.000043508 10 1 -0.000025969 0.000114956 -0.000005206 11 6 0.001122735 -0.000896925 -0.001419150 12 1 -0.000536179 -0.000454974 -0.000342959 13 1 -0.000401483 -0.000216622 0.000176597 14 6 0.004816620 0.000446012 -0.000477424 15 1 0.001026835 -0.000250310 0.000200547 16 1 0.000610493 0.000003800 0.000002527 ------------------------------------------------------------------- Cartesian Forces: Max 0.004816620 RMS 0.001172918 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000215056 Magnitude of corrector gradient = 0.0087634682 Magnitude of analytic gradient = 0.0081262169 Magnitude of difference = 0.0037724967 Angle between gradients (degrees)= 25.4543 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 -1.481705 -0.013185 -0.285487 2 1 0 -1.936850 0.099004 -1.254209 3 6 0 -0.742914 1.188177 0.246621 4 1 0 -1.219131 2.102617 -0.088209 5 1 0 -0.749964 1.187053 1.330202 6 6 0 -1.526248 -1.177411 0.327491 7 1 0 -2.017531 -2.029099 -0.105306 8 1 0 -1.070491 -1.328943 1.286498 9 6 0 1.481687 -0.013278 0.285493 10 1 0 1.936796 0.098868 1.254236 11 6 0 0.742972 1.188127 -0.246624 12 1 0 1.219252 2.102541 0.088196 13 1 0 0.750021 1.186992 -1.330202 14 6 0 1.526207 -1.177489 -0.327493 15 1 0 2.017446 -2.029210 0.105303 16 1 0 1.070397 -1.328995 -1.286533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076181 0.000000 3 C 1.507389 2.205509 0.000000 4 H 2.141141 2.426756 1.084018 0.000000 5 H 2.141604 3.044951 1.083605 1.752217 0.000000 6 C 1.316491 2.073549 2.493222 3.320499 2.683045 7 H 2.093677 2.419775 3.478414 4.208184 3.743132 8 H 2.090802 3.040527 2.743090 3.699664 2.536707 9 C 3.017899 3.750958 2.528607 3.451244 2.740890 10 H 3.750926 4.614914 3.063123 3.972032 2.899757 11 C 2.528606 3.063146 1.565614 2.170538 2.171460 12 H 3.451247 3.972051 2.170542 2.444755 2.501701 13 H 2.740885 2.899787 2.171457 2.501694 3.054129 14 C 3.225663 3.805391 3.327895 4.284067 3.676950 15 H 4.057231 4.691910 4.241595 5.252130 4.416251 16 H 3.040834 3.329228 3.460464 4.295798 4.060975 6 7 8 9 10 6 C 0.000000 7 H 1.074265 0.000000 8 H 1.072553 1.823245 0.000000 9 C 3.225623 4.057190 3.040822 0.000000 10 H 3.805314 4.691833 3.329182 1.076180 0.000000 11 C 3.327873 4.241567 3.460455 1.507390 2.205511 12 H 4.284053 5.252110 4.295804 2.141142 2.426772 13 H 3.676920 4.416214 4.060949 2.141601 3.044958 14 C 3.121936 3.651395 3.061167 1.316480 2.073532 15 H 3.651396 4.040470 3.379489 2.093678 2.419766 16 H 3.061147 3.379459 3.347221 2.090823 3.040551 11 12 13 14 15 11 C 0.000000 12 H 1.084020 0.000000 13 H 1.083602 1.752216 0.000000 14 C 2.493218 3.320484 2.683031 0.000000 15 H 3.478418 4.208179 3.743126 1.074270 0.000000 16 H 2.743087 3.699660 2.536679 1.072602 1.823296 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): 4.7384456 3.1556882 2.1499042 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 225.3167523773 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.686033040 A.U. after 8 cycles Convg = 0.9169D-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 -0.001560721 0.000013773 0.000421760 2 1 -0.000047831 0.000157265 -0.000049949 3 6 0.001317563 -0.001293423 0.000975211 4 1 -0.000302277 0.000312066 0.000202584 5 1 -0.000007666 -0.000224330 0.000308607 6 6 -0.005717934 0.000714979 -0.000326353 7 1 -0.000334527 0.000424561 0.000080538 8 1 -0.000443512 -0.000104357 0.000154518 9 6 0.001561485 0.000024798 -0.000415427 10 1 0.000049946 0.000159603 0.000050249 11 6 -0.001317745 -0.001293797 -0.000972229 12 1 0.000301383 0.000310827 -0.000202573 13 1 0.000007929 -0.000224497 -0.000310462 14 6 0.005698439 0.000695462 0.000290000 15 1 0.000332184 0.000427561 -0.000083097 16 1 0.000463285 -0.000100493 -0.000123377 ------------------------------------------------------------------- Cartesian Forces: Max 0.005717934 RMS 0.001308420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000127927 Magnitude of corrector gradient = 0.0082676776 Magnitude of analytic gradient = 0.0090650001 Magnitude of difference = 0.0028568339 Angle between gradients (degrees)= 18.2329 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 -1.481858 -0.013630 -0.285450 2 1 0 -1.937071 0.098856 -1.254206 3 6 0 -0.741759 1.188436 0.246467 4 1 0 -1.221557 2.102741 -0.087395 5 1 0 -0.751421 1.186902 1.330615 6 6 0 -1.526630 -1.177183 0.327457 7 1 0 -2.014830 -2.029217 -0.105874 8 1 0 -1.069421 -1.329057 1.286110 9 6 0 1.481837 -0.013719 0.285466 10 1 0 1.937009 0.098740 1.254245 11 6 0 0.741816 1.188385 -0.246470 12 1 0 1.221669 2.102665 0.087383 13 1 0 0.751483 1.186835 -1.330619 14 6 0 1.526583 -1.177268 -0.327470 15 1 0 2.014713 -2.029328 0.105876 16 1 0 1.069480 -1.329099 -1.286139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076271 0.000000 3 C 1.508524 2.206349 0.000000 4 H 2.141497 2.426719 1.085184 0.000000 5 H 2.141607 3.044817 1.084192 1.752297 0.000000 6 C 1.315871 2.073257 2.493740 3.320102 2.682569 7 H 2.092582 2.419381 3.478239 4.207458 3.742075 8 H 2.090515 3.040552 2.743353 3.699581 2.536366 9 C 3.018184 3.751293 2.528058 3.453516 2.742494 10 H 3.751258 4.615281 3.062490 3.973985 2.901307 11 C 2.528060 3.062522 1.563324 2.171679 2.171856 12 H 3.453516 3.974010 2.171675 2.449470 2.505461 13 H 2.742500 2.901355 2.171860 2.505470 3.056287 14 C 3.225916 3.805815 3.327361 4.285834 3.678022 15 H 4.054896 4.689945 4.239329 5.252123 4.415384 16 H 3.039928 3.328576 3.459400 4.296901 4.061199 6 7 8 9 10 6 C 0.000000 7 H 1.073348 0.000000 8 H 1.072903 1.822537 0.000000 9 C 3.225878 4.054881 3.039790 0.000000 10 H 3.805747 4.689899 3.328399 1.076272 0.000000 11 C 3.327334 4.239319 3.459320 1.508523 2.206345 12 H 4.285813 5.252116 4.296831 2.141496 2.426725 13 H 3.677988 4.415368 4.061117 2.141606 3.044822 14 C 3.122665 3.649182 3.060379 1.315879 2.073275 15 H 3.649159 4.035102 3.375680 2.092579 2.419393 16 H 3.060483 3.375819 3.345349 2.090503 3.040540 11 12 13 14 15 11 C 0.000000 12 H 1.085184 0.000000 13 H 1.084193 1.752298 0.000000 14 C 2.493739 3.320096 2.682549 0.000000 15 H 3.478231 4.207449 3.742054 1.073344 0.000000 16 H 2.743355 3.699558 2.536340 1.072866 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): 4.7383470 3.1559538 2.1499716 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 225.3212961345 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.686033340 A.U. after 8 cycles Convg = 0.7493D-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 -0.001284964 0.000989225 0.000071965 2 1 -0.000000477 0.000140869 -0.000007613 3 6 -0.000441756 -0.000999955 0.001287059 4 1 0.000317904 -0.000240249 0.000302372 5 1 0.000304177 -0.000226458 -0.000062152 6 6 -0.004979448 0.000417229 0.000385668 7 1 -0.000852965 -0.000052013 -0.000119185 8 1 -0.000618175 -0.000029166 -0.000017962 9 6 0.001284087 0.000981332 -0.000079439 10 1 -0.000000844 0.000138419 0.000007477 11 6 0.000442377 -0.000998125 -0.001287932 12 1 -0.000317575 -0.000240086 -0.000302587 13 1 -0.000304585 -0.000226238 0.000062776 14 6 0.004994767 0.000431054 -0.000356053 15 1 0.000854995 -0.000054518 0.000121010 16 1 0.000602485 -0.000031319 -0.000005404 ------------------------------------------------------------------- Cartesian Forces: Max 0.004994767 RMS 0.001158382 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000062434 Magnitude of corrector gradient = 0.0084102375 Magnitude of analytic gradient = 0.0080255052 Magnitude of difference = 0.0020087445 Angle between gradients (degrees)= 13.7829 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 -1.481739 -0.013304 -0.285493 2 1 0 -1.936806 0.098861 -1.254289 3 6 0 -0.742569 1.188251 0.246537 4 1 0 -1.219770 2.102629 -0.088143 5 1 0 -0.750420 1.187148 1.330269 6 6 0 -1.526324 -1.177351 0.327515 7 1 0 -2.016439 -2.029292 -0.105479 8 1 0 -1.070166 -1.328870 1.286436 9 6 0 1.481720 -0.013395 0.285503 10 1 0 1.936739 0.098730 1.254325 11 6 0 0.742628 1.188201 -0.246540 12 1 0 1.219881 2.102553 0.088132 13 1 0 0.750483 1.187083 -1.330272 14 6 0 1.526282 -1.177432 -0.327521 15 1 0 2.016339 -2.029405 0.105479 16 1 0 1.070131 -1.328918 -1.286475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076212 0.000000 3 C 1.507701 2.205776 0.000000 4 H 2.141202 2.426752 1.084351 0.000000 5 H 2.141635 3.044967 1.083762 1.752224 0.000000 6 C 1.316348 2.073479 2.493372 3.320394 2.682983 7 H 2.093446 2.419739 3.478396 4.208058 3.742948 8 H 2.090710 3.040520 2.743102 3.699599 2.536633 9 C 3.017968 3.750984 2.528426 3.451842 2.741403 10 H 3.750945 4.614921 3.062905 3.972578 2.900215 11 C 2.528426 3.062937 1.564907 2.170777 2.171524 12 H 3.451839 3.972599 2.170772 2.446010 2.502589 13 H 2.741407 2.900263 2.171528 2.502600 3.054700 14 C 3.225702 3.805364 3.327715 4.284495 3.677347 15 H 4.056363 4.691038 4.240847 5.252008 4.416025 16 H 3.040534 3.328852 3.460079 4.295946 4.061076 6 7 8 9 10 6 C 0.000000 7 H 1.074011 0.000000 8 H 1.072646 1.823033 0.000000 9 C 3.225661 4.056331 3.040471 0.000000 10 H 3.805281 4.690966 3.328747 1.076211 0.000000 11 C 3.327689 4.240826 3.460041 1.507700 2.205775 12 H 4.284474 5.251989 4.295918 2.141203 2.426767 13 H 3.677317 4.415999 4.061028 2.141631 3.044972 14 C 3.122095 3.650458 3.060937 1.316345 2.073475 15 H 3.650446 4.038292 3.378154 2.093447 2.419739 16 H 3.060966 3.378193 3.346751 2.090722 3.040535 11 12 13 14 15 11 C 0.000000 12 H 1.084350 0.000000 13 H 1.083762 1.752224 0.000000 14 C 2.493369 3.320384 2.682966 0.000000 15 H 3.478397 4.208054 3.742935 1.074012 0.000000 16 H 2.743102 3.699589 2.536603 1.072667 1.823055 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): 4.7383155 3.1558926 2.1499770 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 225.3189229223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.686033432 A.U. after 8 cycles Convg = 0.5551D-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 -0.001483161 0.000231395 0.000335114 2 1 -0.000031961 0.000158453 -0.000033746 3 6 0.000786159 -0.001194802 0.001057780 4 1 -0.000126605 0.000157071 0.000235382 5 1 0.000077704 -0.000231822 0.000209772 6 6 -0.005487357 0.000662013 -0.000149488 7 1 -0.000493762 0.000302932 0.000026961 8 1 -0.000494399 -0.000085561 0.000113158 9 6 0.001482788 0.000234548 -0.000334041 10 1 0.000033301 0.000159054 0.000034142 11 6 -0.000787128 -0.001195023 -0.001058252 12 1 0.000127694 0.000157494 -0.000235145 13 1 -0.000078096 -0.000231561 -0.000209441 14 6 0.005479172 0.000655431 0.000135231 15 1 0.000493094 0.000303899 -0.000027910 16 1 0.000502558 -0.000083521 -0.000099516 ------------------------------------------------------------------- Cartesian Forces: Max 0.005487357 RMS 0.001239666 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000034507 Magnitude of corrector gradient = 0.0081860434 Magnitude of analytic gradient = 0.0085886604 Magnitude of difference = 0.0014820491 Angle between gradients (degrees)= 9.7580 Pt 21 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: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30976 NET REACTION COORDINATE UP TO THIS POINT = 6.58840 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 6 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 Rx Coord 1 0.00000 0.00000 2 -0.00123 0.31434 3 -0.00465 0.62856 4 -0.00965 0.94279 5 -0.01551 1.25702 6 -0.02167 1.57123 7 -0.02767 1.88543 8 -0.03325 2.19958 9 -0.03822 2.51362 10 -0.04255 2.82753 11 -0.04629 3.14138 12 -0.04954 3.45533 13 -0.05239 3.76944 14 -0.05490 4.08366 15 -0.05712 4.39793 16 -0.05907 4.71217 17 -0.06078 5.02581 18 -0.06229 5.33853 19 -0.06362 5.65202 20 -0.06479 5.96562 21 -0.06582 6.27863 22 -0.06671 6.58840 -------------------------------------------------------------------------- Total number of points: 21 Total number of gradient calculations: 42 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 -1.481739 -0.013304 -0.285493 2 1 0 -1.936806 0.098861 -1.254289 3 6 0 -0.742569 1.188251 0.246537 4 1 0 -1.219770 2.102629 -0.088143 5 1 0 -0.750420 1.187148 1.330269 6 6 0 -1.526324 -1.177351 0.327515 7 1 0 -2.016439 -2.029292 -0.105479 8 1 0 -1.070166 -1.328870 1.286436 9 6 0 1.481720 -0.013395 0.285503 10 1 0 1.936739 0.098730 1.254325 11 6 0 0.742628 1.188201 -0.246540 12 1 0 1.219881 2.102553 0.088132 13 1 0 0.750483 1.187083 -1.330272 14 6 0 1.526282 -1.177432 -0.327521 15 1 0 2.016339 -2.029405 0.105479 16 1 0 1.070131 -1.328918 -1.286475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076212 0.000000 3 C 1.507701 2.205776 0.000000 4 H 2.141202 2.426752 1.084351 0.000000 5 H 2.141635 3.044967 1.083762 1.752224 0.000000 6 C 1.316348 2.073479 2.493372 3.320394 2.682983 7 H 2.093446 2.419739 3.478396 4.208058 3.742948 8 H 2.090710 3.040520 2.743102 3.699599 2.536633 9 C 3.017968 3.750984 2.528426 3.451842 2.741403 10 H 3.750945 4.614921 3.062905 3.972578 2.900215 11 C 2.528426 3.062937 1.564907 2.170777 2.171524 12 H 3.451839 3.972599 2.170772 2.446010 2.502589 13 H 2.741407 2.900263 2.171528 2.502600 3.054700 14 C 3.225702 3.805364 3.327715 4.284495 3.677347 15 H 4.056363 4.691038 4.240847 5.252008 4.416025 16 H 3.040534 3.328852 3.460079 4.295946 4.061076 6 7 8 9 10 6 C 0.000000 7 H 1.074011 0.000000 8 H 1.072646 1.823033 0.000000 9 C 3.225661 4.056331 3.040471 0.000000 10 H 3.805281 4.690966 3.328747 1.076211 0.000000 11 C 3.327689 4.240826 3.460041 1.507700 2.205775 12 H 4.284474 5.251989 4.295918 2.141203 2.426767 13 H 3.677317 4.415999 4.061028 2.141631 3.044972 14 C 3.122095 3.650458 3.060937 1.316345 2.073475 15 H 3.650446 4.038292 3.378154 2.093447 2.419739 16 H 3.060966 3.378193 3.346751 2.090722 3.040535 11 12 13 14 15 11 C 0.000000 12 H 1.084350 0.000000 13 H 1.083762 1.752224 0.000000 14 C 2.493369 3.320384 2.682966 0.000000 15 H 3.478397 4.208054 3.742935 1.074012 0.000000 16 H 2.743102 3.699589 2.536603 1.072667 1.823055 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): 4.7383155 3.1558926 2.1499770 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16654 -11.16644 -11.16408 -11.16394 -11.15258 Alpha occ. eigenvalues -- -11.15226 -1.09884 -1.04081 -0.97369 -0.86508 Alpha occ. eigenvalues -- -0.75549 -0.74787 -0.65515 -0.63527 -0.60031 Alpha occ. eigenvalues -- -0.57615 -0.55535 -0.51654 -0.51202 -0.46646 Alpha occ. eigenvalues -- -0.46389 -0.36139 -0.34593 Alpha virt. eigenvalues -- 0.18735 0.19277 0.29160 0.29344 0.31193 Alpha virt. eigenvalues -- 0.33076 0.33142 0.36113 0.36499 0.37672 Alpha virt. eigenvalues -- 0.38542 0.38901 0.44525 0.50512 0.52779 Alpha virt. eigenvalues -- 0.58863 0.60082 0.86382 0.87244 0.92799 Alpha virt. eigenvalues -- 0.92950 0.96570 1.02690 1.04739 1.04770 Alpha virt. eigenvalues -- 1.07368 1.08914 1.11886 1.13366 1.18326 Alpha virt. eigenvalues -- 1.20040 1.22700 1.29815 1.31413 1.34689 Alpha virt. eigenvalues -- 1.34960 1.37410 1.39564 1.40817 1.45189 Alpha virt. eigenvalues -- 1.45413 1.54416 1.56395 1.62206 1.68658 Alpha virt. eigenvalues -- 1.75842 1.81339 1.97702 2.14257 2.35371 Alpha virt. eigenvalues -- 2.52777 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.299453 0.402130 0.280686 -0.043408 -0.047794 0.538440 2 H 0.402130 0.459997 -0.038424 -0.001922 0.002095 -0.042269 3 C 0.280686 -0.038424 5.449912 0.387716 0.391689 -0.087647 4 H -0.043408 -0.001922 0.387716 0.501778 -0.023586 0.002621 5 H -0.047794 0.002095 0.391689 -0.023586 0.496807 0.000480 6 C 0.538440 -0.042269 -0.087647 0.002621 0.000480 5.193373 7 H -0.050914 -0.002189 0.002576 -0.000054 0.000024 0.395518 8 H -0.053558 0.002286 -0.002162 0.000038 0.001847 0.399805 9 C -0.009306 0.000079 -0.093599 0.003872 -0.001607 -0.003267 10 H 0.000079 0.000003 0.001068 -0.000042 0.000768 -0.000021 11 C -0.093599 0.001068 0.242306 -0.041107 -0.042422 -0.000388 12 H 0.003872 -0.000042 -0.041108 -0.001273 -0.001162 -0.000045 13 H -0.001607 0.000767 -0.042421 -0.001162 0.002877 0.000323 14 C -0.003266 -0.000021 -0.000388 -0.000045 0.000323 -0.004499 15 H 0.000050 0.000000 -0.000058 0.000001 0.000000 0.000298 16 H 0.000934 0.000075 -0.000038 0.000000 0.000023 0.000729 7 8 9 10 11 12 1 C -0.050914 -0.053558 -0.009306 0.000079 -0.093599 0.003872 2 H -0.002189 0.002286 0.000079 0.000003 0.001068 -0.000042 3 C 0.002576 -0.002162 -0.093599 0.001068 0.242306 -0.041108 4 H -0.000054 0.000038 0.003872 -0.000042 -0.041107 -0.001273 5 H 0.000024 0.001847 -0.001607 0.000768 -0.042422 -0.001162 6 C 0.395518 0.399805 -0.003267 -0.000021 -0.000388 -0.000045 7 H 0.471587 -0.021892 0.000050 0.000000 -0.000058 0.000001 8 H -0.021892 0.463679 0.000934 0.000075 -0.000038 0.000000 9 C 0.000050 0.000934 5.299454 0.402130 0.280688 -0.043408 10 H 0.000000 0.000075 0.402130 0.459997 -0.038424 -0.001922 11 C -0.000058 -0.000038 0.280688 -0.038424 5.449909 0.387715 12 H 0.000001 0.000000 -0.043408 -0.001922 0.387715 0.501779 13 H 0.000000 0.000023 -0.047794 0.002095 0.391689 -0.023586 14 C 0.000298 0.000729 0.538438 -0.042269 -0.087646 0.002621 15 H -0.000003 0.000034 -0.050915 -0.002189 0.002576 -0.000054 16 H 0.000034 0.000050 -0.053558 0.002286 -0.002162 0.000038 13 14 15 16 1 C -0.001607 -0.003266 0.000050 0.000934 2 H 0.000767 -0.000021 0.000000 0.000075 3 C -0.042421 -0.000388 -0.000058 -0.000038 4 H -0.001162 -0.000045 0.000001 0.000000 5 H 0.002877 0.000323 0.000000 0.000023 6 C 0.000323 -0.004499 0.000298 0.000729 7 H 0.000000 0.000298 -0.000003 0.000034 8 H 0.000023 0.000729 0.000034 0.000050 9 C -0.047794 0.538438 -0.050915 -0.053558 10 H 0.002095 -0.042269 -0.002189 0.002286 11 C 0.391689 -0.087646 0.002576 -0.002162 12 H -0.023586 0.002621 -0.000054 0.000038 13 H 0.496806 0.000481 0.000024 0.001847 14 C 0.000481 5.193374 0.395518 0.399804 15 H 0.000024 0.395518 0.471586 -0.021891 16 H 0.001847 0.399804 -0.021891 0.463684 Mulliken atomic charges: 1 1 C -0.222192 2 H 0.216366 3 C -0.450107 4 H 0.216574 5 H 0.219639 6 C -0.393452 7 H 0.205024 8 H 0.208147 9 C -0.222189 10 H 0.216366 11 C -0.450106 12 H 0.216575 13 H 0.219639 14 C -0.393451 15 H 0.205024 16 H 0.208144 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005826 3 C -0.013895 6 C 0.019719 9 C -0.005823 11 C -0.013893 14 C 0.019717 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.484083 2 H 0.493596 3 C -0.951977 4 H 0.507744 5 H 0.393780 6 C -0.854096 7 H 0.571464 8 H 0.323569 9 C -0.484068 10 H 0.493583 11 C -0.951971 12 H 0.507743 13 H 0.393778 14 C -0.854095 15 H 0.571465 16 H 0.323568 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009513 2 H 0.000000 3 C -0.050454 4 H 0.000000 5 H 0.000000 6 C 0.040937 7 H 0.000000 8 H 0.000000 9 C 0.009515 10 H 0.000000 11 C -0.050450 12 H 0.000000 13 H 0.000000 14 C 0.040938 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 632.9408 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2158 Z= 0.0000 Tot= 0.2158 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2190 YY= -36.7826 ZZ= -37.4272 XY= 0.0001 XZ= 2.4190 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4094 YY= 2.0270 ZZ= 1.3824 XY= 0.0001 XZ= 2.4190 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= -2.3417 ZZZ= 0.0001 XYY= 0.0001 XXY= -1.6482 XXZ= -0.0002 XZZ= 0.0001 YZZ= -0.2841 YYZ= 0.0001 XYZ= 0.1892 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -499.6185 YYYY= -304.7241 ZZZZ= -90.2605 XXXY= 0.0049 XXXZ= 25.8433 YYYX= 0.0026 YYYZ= -0.0007 ZZZX= 10.0025 ZZZY= -0.0003 XXYY= -119.0095 XXZZ= -91.1469 YYZZ= -68.4482 XXYZ= -0.0006 YYXZ= 4.7786 ZZXY= 0.0009 N-N= 2.253189229223D+02 E-N=-9.890431591545D+02 KE= 2.313054037255D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 34.218 0.000 62.138 6.080 0.000 46.051 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001483161 0.000231395 0.000335114 2 1 -0.000031961 0.000158453 -0.000033746 3 6 0.000786159 -0.001194802 0.001057780 4 1 -0.000126605 0.000157071 0.000235382 5 1 0.000077704 -0.000231822 0.000209772 6 6 -0.005487357 0.000662013 -0.000149488 7 1 -0.000493762 0.000302932 0.000026961 8 1 -0.000494399 -0.000085561 0.000113158 9 6 0.001482788 0.000234548 -0.000334041 10 1 0.000033301 0.000159054 0.000034142 11 6 -0.000787128 -0.001195023 -0.001058252 12 1 0.000127694 0.000157494 -0.000235145 13 1 -0.000078096 -0.000231561 -0.000209441 14 6 0.005479172 0.000655431 0.000135231 15 1 0.000493094 0.000303899 -0.000027910 16 1 0.000502558 -0.000083521 -0.000099516 ------------------------------------------------------------------- Cartesian Forces: Max 0.005487357 RMS 0.001239666 This type of calculation cannot be archived. SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 3 minutes 9.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 12 12:09:22 2011.