Entering Link 1 = C:\G09W\l1.exe PID= 3856. 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 18-Mar-2012 ****************************************** %chk=\\icfs18.cc.ic.ac.uk\ew109\Desktop\Computational Chemistry\Module 3\Cope TS \hf\Chair\ew109_chairTS_IRC.chk --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcfc) rhf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4//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=50,44=3/23(3); 2/29=1/2; 7/9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=10,22=1,42=50,44=3/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 7/9=1,25=1,44=-1/16; 99/5=20,9=1/99; ------------ chair ts IRC ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41248 -0.00018 -0.27766 H -1.80437 -0.00032 -1.27959 C -0.97716 1.20608 0.25663 H -1.30097 2.12559 -0.19879 H -0.82305 1.27811 1.31733 C -0.9769 -1.20626 0.25688 H -1.30048 -2.12593 -0.19838 H -0.82262 -1.27802 1.31757 C 1.41244 0.00011 0.27765 H 1.80428 0.00011 1.27961 C 0.97691 1.2063 -0.25664 H 1.30055 2.12585 0.19882 H 0.8228 1.27826 -1.31733 C 0.97717 -1.20608 -0.25687 H 1.30097 -2.12568 0.19837 H 0.82299 -1.27782 -1.31757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes 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 -1.412477 -0.000178 -0.277656 2 1 0 -1.804369 -0.000322 -1.279591 3 6 0 -0.977155 1.206085 0.256631 4 1 0 -1.300974 2.125591 -0.198793 5 1 0 -0.823048 1.278109 1.317329 6 6 0 -0.976904 -1.206256 0.256882 7 1 0 -1.300479 -2.125929 -0.198381 8 1 0 -0.822619 -1.278022 1.317567 9 6 0 1.412437 0.000113 0.277651 10 1 0 1.804281 0.000114 1.279607 11 6 0 0.976910 1.206298 -0.256642 12 1 0 1.300549 2.125846 0.198816 13 1 0 0.822804 1.278258 -1.317327 14 6 0 0.977172 -1.206083 -0.256871 15 1 0 1.300974 -2.125683 0.198371 16 1 0 0.822987 -1.277824 -1.317565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389258 2.121245 0.000000 4 H 2.130152 2.437424 1.075993 0.000000 5 H 2.127304 3.056366 1.074252 1.801462 0.000000 6 C 1.389273 2.121256 2.412341 3.378441 2.705603 7 H 2.130175 2.437443 3.378445 4.251520 3.756699 8 H 2.127335 3.056401 2.705597 3.756694 2.556131 9 C 2.878976 3.573912 2.676744 3.479548 2.776976 10 H 3.573877 4.424009 3.199567 4.043009 2.921909 11 C 2.676789 3.199667 2.020352 2.457072 2.392152 12 H 3.479585 4.043117 2.457079 2.631731 2.545465 13 H 2.777012 2.922025 2.392155 2.545490 3.106484 14 C 2.676763 3.199499 3.146686 4.036505 3.448204 15 H 3.479539 4.042857 4.036576 5.000120 4.165254 16 H 2.776885 2.921721 3.447957 4.164864 4.023045 6 7 8 9 10 6 C 0.000000 7 H 1.075994 0.000000 8 H 1.074247 1.801498 0.000000 9 C 2.676697 3.479450 2.776784 0.000000 10 H 3.199419 4.042776 2.921588 1.075852 0.000000 11 C 3.146667 4.036537 3.447939 1.389257 2.121198 12 H 4.036467 5.000070 4.164825 2.130136 2.437333 13 H 3.448172 4.165196 4.023015 2.127270 3.056307 14 C 2.020484 2.457078 2.392337 1.389272 2.121269 15 H 2.457132 2.631534 2.545737 2.130192 2.437499 16 H 2.392407 2.545773 3.106757 2.127273 3.056365 11 12 13 14 15 11 C 0.000000 12 H 1.075990 0.000000 13 H 1.074234 1.801481 0.000000 14 C 2.412381 3.378458 2.705614 0.000000 15 H 3.378483 4.251529 3.756701 1.075991 0.000000 16 H 2.705570 3.756654 2.556082 1.074240 1.801499 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): 4.5906652 4.0338392 2.4716834 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 231.7606162959 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) = -231.619322468 A.U. after 11 cycles Convg = 0.3155D-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= 2.86D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.33D-09 9.37D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 7.59D-12 4.89D-07. Inverted reduced A of dimension 229 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03225 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34111 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88002 0.88842 0.89369 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98264 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12132 1.14694 1.20027 Alpha virt. eigenvalues -- 1.26120 1.28951 1.29576 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40629 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48853 1.61266 1.62740 1.67685 Alpha virt. eigenvalues -- 1.77722 1.95843 2.00060 2.28242 2.30812 Alpha virt. eigenvalues -- 2.75413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303760 0.407693 0.438427 -0.044481 -0.049727 0.438479 2 H 0.407693 0.468724 -0.042377 -0.002379 0.002274 -0.042375 3 C 0.438427 -0.042377 5.373166 0.387643 0.397083 -0.112854 4 H -0.044481 -0.002379 0.387643 0.471768 -0.024079 0.003386 5 H -0.049727 0.002274 0.397083 -0.024079 0.474404 0.000555 6 C 0.438479 -0.042375 -0.112854 0.003386 0.000555 5.373115 7 H -0.044481 -0.002378 0.003386 -0.000062 -0.000042 0.387638 8 H -0.049725 0.002274 0.000556 -0.000042 0.001855 0.397084 9 C -0.052669 0.000010 -0.055815 0.001084 -0.006388 -0.055815 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000216 11 C -0.055814 0.000217 0.093337 -0.010553 -0.021012 -0.018450 12 H 0.001084 -0.000016 -0.010553 -0.000292 -0.000563 0.000187 13 H -0.006386 0.000397 -0.021009 -0.000564 0.000959 0.000461 14 C -0.055809 0.000216 -0.018450 0.000187 0.000461 0.093299 15 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010549 16 H -0.006387 0.000398 0.000461 -0.000011 -0.000005 -0.020993 7 8 9 10 11 12 1 C -0.044481 -0.049725 -0.052669 0.000010 -0.055814 0.001084 2 H -0.002378 0.002274 0.000010 0.000004 0.000217 -0.000016 3 C 0.003386 0.000556 -0.055815 0.000217 0.093337 -0.010553 4 H -0.000062 -0.000042 0.001084 -0.000016 -0.010553 -0.000292 5 H -0.000042 0.001855 -0.006388 0.000398 -0.021012 -0.000563 6 C 0.387638 0.397084 -0.055815 0.000216 -0.018450 0.000187 7 H 0.471755 -0.024076 0.001084 -0.000016 0.000187 0.000000 8 H -0.024076 0.474386 -0.006390 0.000398 0.000461 -0.000011 9 C 0.001084 -0.006390 5.303772 0.407690 0.438424 -0.044485 10 H -0.000016 0.000398 0.407690 0.468738 -0.042386 -0.002379 11 C 0.000187 0.000461 0.438424 -0.042386 5.373179 0.387647 12 H 0.000000 -0.000011 -0.044485 -0.002379 0.387647 0.471760 13 H -0.000011 -0.000005 -0.049732 0.002275 0.397083 -0.024075 14 C -0.010551 -0.020999 0.438473 -0.042373 -0.112840 0.003385 15 H -0.000292 -0.000562 -0.044478 -0.002378 0.003385 -0.000062 16 H -0.000562 0.000958 -0.049736 0.002274 0.000555 -0.000042 13 14 15 16 1 C -0.006386 -0.055809 0.001083 -0.006387 2 H 0.000397 0.000216 -0.000016 0.000398 3 C -0.021009 -0.018450 0.000187 0.000461 4 H -0.000564 0.000187 0.000000 -0.000011 5 H 0.000959 0.000461 -0.000011 -0.000005 6 C 0.000461 0.093299 -0.010549 -0.020993 7 H -0.000011 -0.010551 -0.000292 -0.000562 8 H -0.000005 -0.020999 -0.000562 0.000958 9 C -0.049732 0.438473 -0.044478 -0.049736 10 H 0.002275 -0.042373 -0.002378 0.002274 11 C 0.397083 -0.112840 0.003385 0.000555 12 H -0.024075 0.003385 -0.000062 -0.000042 13 H 0.474396 0.000555 -0.000042 0.001855 14 C 0.000555 5.373123 0.387640 0.397084 15 H -0.000042 0.387640 0.471746 -0.024075 16 H 0.001855 0.397084 -0.024075 0.474389 Mulliken atomic charges: 1 1 C -0.225056 2 H 0.207334 3 C -0.433403 4 H 0.218411 5 H 0.223839 6 C -0.433384 7 H 0.218421 8 H 0.223839 9 C -0.225027 10 H 0.207329 11 C -0.433420 12 H 0.218415 13 H 0.223842 14 C -0.433402 15 H 0.218423 16 H 0.223837 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017723 3 C 0.008848 6 C 0.008877 9 C -0.017698 11 C 0.008838 14 C 0.008859 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.373750 2 H 0.467499 3 C -0.980330 4 H 0.531902 5 H 0.401515 6 C -0.980253 7 H 0.531896 8 H 0.401500 9 C -0.373711 10 H 0.467472 11 C -0.980291 12 H 0.531901 13 H 0.401495 14 C -0.980258 15 H 0.531923 16 H 0.401490 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.093749 2 H 0.000000 3 C -0.046913 4 H 0.000000 5 H 0.000000 6 C -0.046857 7 H 0.000000 8 H 0.000000 9 C 0.093761 10 H 0.000000 11 C -0.046895 12 H 0.000000 13 H 0.000000 14 C -0.046845 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3750 YY= -35.6417 ZZ= -36.8766 XY= -0.0010 XZ= 2.0253 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3227 ZZ= 2.0879 XY= -0.0010 XZ= 2.0253 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= -0.0021 ZZZ= -0.0001 XYY= 0.0005 XXY= -0.0002 XXZ= -0.0006 XZZ= 0.0001 YZZ= 0.0003 YYZ= 0.0003 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6334 YYYY= -308.2216 ZZZZ= -86.4962 XXXY= -0.0066 XXXZ= 13.2370 YYYX= -0.0028 YYYZ= 0.0016 ZZZX= 2.6535 ZZZY= 0.0004 XXYY= -111.4817 XXZZ= -73.4607 YYZZ= -68.8249 XXYZ= 0.0011 YYXZ= 4.0256 ZZXY= -0.0001 N-N= 2.317606162959D+02 E-N=-1.001862101471D+03 KE= 2.312267820710D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.866 -0.001 69.190 7.398 0.001 45.877 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 -0.000005463 -0.000028288 -0.000002777 2 1 0.000005148 -0.000001605 -0.000001219 3 6 0.000009959 0.000022356 0.000026939 4 1 -0.000002078 -0.000000682 -0.000001307 5 1 -0.000001761 -0.000004298 -0.000006200 6 6 -0.000006441 0.000004539 -0.000016686 7 1 -0.000007365 0.000002212 0.000004237 8 1 0.000003197 0.000002673 -0.000007421 9 6 0.000019259 -0.000023565 0.000017367 10 1 -0.000003732 -0.000007973 0.000002096 11 6 -0.000014466 0.000004306 -0.000019274 12 1 0.000001319 0.000002136 -0.000001470 13 1 -0.000000064 0.000003023 -0.000006604 14 6 0.000009388 0.000027546 0.000010683 15 1 0.000004266 0.000002416 -0.000000098 16 1 -0.000011165 -0.000004796 0.000001736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028288 RMS 0.000011045 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 -1.412474 -0.007120 -0.277654 2 1 0 -1.804369 -0.003202 -1.279590 3 6 0 -0.954378 1.209574 0.253412 4 1 0 -1.301065 2.124477 -0.196621 5 1 0 -0.833586 1.280504 1.320133 6 6 0 -0.999679 -1.202771 0.260106 7 1 0 -1.300378 -2.127042 -0.200552 8 1 0 -0.812089 -1.275624 1.314765 9 6 0 1.412438 -0.006830 0.277650 10 1 0 1.804282 -0.002767 1.279605 11 6 0 0.954134 1.209782 -0.253423 12 1 0 1.300644 2.124732 0.196645 13 1 0 0.833345 1.280655 -1.320129 14 6 0 0.999949 -1.202594 -0.260094 15 1 0 1.300877 -2.126797 0.200542 16 1 0 0.812459 -1.275430 -1.314765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075858 0.000000 3 C 1.404360 2.131526 0.000000 4 H 2.136044 2.439909 1.076926 0.000000 5 H 2.132137 3.057593 1.075879 1.797601 0.000000 6 C 1.374469 2.111197 2.412779 3.371945 2.705161 7 H 2.124283 2.434959 3.385085 4.251521 3.760551 8 H 2.122585 3.055218 2.706090 3.752876 2.556224 9 C 2.878974 3.573913 2.661210 3.482887 2.790810 10 H 3.573878 4.424007 3.183245 4.043216 2.933731 11 C 2.661254 3.183345 1.974664 2.434300 2.382649 12 H 3.482924 4.043324 2.434308 2.631264 2.555363 13 H 2.790846 2.933848 2.382653 2.555389 3.122441 14 C 2.692444 3.215915 3.146686 4.045751 3.467671 15 H 3.476202 4.042647 4.027448 5.000118 4.173621 16 H 2.763067 2.909913 3.428722 4.156513 4.023052 6 7 8 9 10 6 C 0.000000 7 H 1.075594 0.000000 8 H 1.073688 1.805415 0.000000 9 C 2.692376 3.476110 2.762963 0.000000 10 H 3.215834 4.042563 2.909776 1.075859 0.000000 11 C 3.146665 4.027407 3.428702 1.404359 2.131479 12 H 4.045711 5.000065 4.156471 2.136027 2.439817 13 H 3.467639 4.173562 4.023019 2.132103 3.057534 14 C 2.066185 2.479849 2.401873 1.374469 2.111210 15 H 2.479906 2.631996 2.535866 2.124301 2.435015 16 H 2.401945 2.535901 3.090888 2.122524 3.055183 11 12 13 14 15 11 C 0.000000 12 H 1.076923 0.000000 13 H 1.075861 1.797620 0.000000 14 C 2.412819 3.371961 2.705172 0.000000 15 H 3.385125 4.251530 3.760552 1.075590 0.000000 16 H 2.706067 3.752837 2.556176 1.073680 1.805417 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): 4.5905721 4.0330061 2.4713558 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 231.7594642903 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) = -231.620550955 A.U. after 10 cycles Convg = 0.7776D-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 -0.000065254 -0.003582999 -0.000351361 2 1 -0.000043698 -0.000134448 0.000018502 3 6 0.012688339 0.002357545 -0.001517998 4 1 0.000003036 -0.000197640 0.000164806 5 1 -0.000402110 0.000061407 -0.000262458 6 6 -0.012559877 0.001234308 0.002177889 7 1 -0.000065357 0.000095754 -0.000006167 8 1 0.000494471 0.000164038 -0.000507469 9 6 0.000079568 -0.003579051 0.000365984 10 1 0.000045098 -0.000140864 -0.000017641 11 6 -0.012693537 0.002336484 0.001525528 12 1 -0.000003726 -0.000194914 -0.000167585 13 1 0.000400365 0.000068754 0.000249774 14 6 0.012562878 0.001259433 -0.002183752 15 1 0.000062285 0.000095855 0.000010297 16 1 -0.000502480 0.000156335 0.000501652 ------------------------------------------------------------------- Cartesian Forces: Max 0.012693537 RMS 0.003801323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 0.31437 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412452 -0.013789 -0.277987 2 1 0 -1.805657 -0.005926 -1.279357 3 6 0 -0.931491 1.213374 0.250092 4 1 0 -1.301568 2.123245 -0.194071 5 1 0 -0.842151 1.282576 1.321621 6 6 0 -1.022463 -1.199890 0.263382 7 1 0 -1.302261 -2.128005 -0.201856 8 1 0 -0.800882 -1.272953 1.311008 9 6 0 1.412436 -0.013497 0.277992 10 1 0 1.805602 -0.005543 1.279376 11 6 0 0.931239 1.213565 -0.250102 12 1 0 1.301126 2.123509 0.194069 13 1 0 0.841907 1.282748 -1.321634 14 6 0 1.022729 -1.199689 -0.263377 15 1 0 1.302719 -2.127739 0.201879 16 1 0 0.801185 -1.272813 -1.311011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075832 0.000000 3 C 1.419900 2.142445 0.000000 4 H 2.141553 2.442401 1.078009 0.000000 5 H 2.136481 3.058377 1.077472 1.793073 0.000000 6 C 1.360885 2.102138 2.415014 3.366064 2.704629 7 H 2.118455 2.432619 3.392129 4.251258 3.763608 8 H 2.117644 3.053674 2.706367 3.748347 2.555884 9 C 2.879081 3.575125 2.645749 3.486306 2.802166 10 H 3.575097 4.425868 3.168101 4.044415 2.944763 11 C 2.645763 3.168142 1.928720 2.411657 2.370652 12 H 3.486314 4.044451 2.411652 2.631477 2.563626 13 H 2.802203 2.944837 2.370670 2.563653 3.134143 14 C 2.708630 3.233736 3.147300 4.055743 3.485919 15 H 3.474365 4.044521 4.019584 5.000995 4.181451 16 H 2.748175 2.898556 3.408860 4.147570 4.020114 6 7 8 9 10 6 C 0.000000 7 H 1.075236 0.000000 8 H 1.073293 1.808661 0.000000 9 C 2.708593 3.474332 2.748114 0.000000 10 H 3.233676 4.044467 2.898464 1.075832 0.000000 11 C 3.147282 4.019570 3.408824 1.419900 2.142438 12 H 4.055718 5.000976 4.147523 2.141548 2.442386 13 H 3.485920 4.181459 4.020096 2.136483 3.058375 14 C 2.111938 2.504223 2.410314 1.360883 2.102133 15 H 2.504228 2.636081 2.527047 2.118455 2.432613 16 H 2.410336 2.527066 3.072719 2.117648 3.053676 11 12 13 14 15 11 C 0.000000 12 H 1.078008 0.000000 13 H 1.077472 1.793075 0.000000 14 C 2.415024 3.366067 2.704644 0.000000 15 H 3.392137 4.251255 3.763624 1.075237 0.000000 16 H 2.706384 3.748361 2.555908 1.073296 1.808666 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): 4.5887464 4.0305994 2.4697278 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 231.7452329851 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) = -231.623969241 A.U. after 11 cycles Convg = 0.3699D-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 -0.000082371 -0.005362871 -0.000887069 2 1 -0.000163306 -0.000220696 0.000037768 3 6 0.022926794 0.004029203 -0.003107450 4 1 0.000125779 -0.000396569 0.000298130 5 1 -0.000504072 0.000104419 -0.000533099 6 6 -0.022641078 0.001416505 0.004369715 7 1 -0.000351494 0.000136015 0.000056877 8 1 0.000782285 0.000293086 -0.001016034 9 6 0.000087792 -0.005361847 0.000886833 10 1 0.000164241 -0.000220934 -0.000037677 11 6 -0.022928250 0.004022700 0.003107618 12 1 -0.000125850 -0.000396184 -0.000298312 13 1 0.000503259 0.000104302 0.000533205 14 6 0.022637867 0.001422291 -0.004372114 15 1 0.000350721 0.000137140 -0.000057104 16 1 -0.000782319 0.000293439 0.001018713 ------------------------------------------------------------------- Cartesian Forces: Max 0.022928250 RMS 0.006823722 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 = 0.62859 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412399 -0.019412 -0.278731 2 1 0 -1.808210 -0.008108 -1.278984 3 6 0 -0.908372 1.217149 0.246459 4 1 0 -1.300499 2.121766 -0.191691 5 1 0 -0.847272 1.284245 1.321206 6 6 0 -1.045409 -1.198037 0.267068 7 1 0 -1.307989 -2.128793 -0.201753 8 1 0 -0.790579 -1.270242 1.306448 9 6 0 1.412388 -0.019119 0.278735 10 1 0 1.808164 -0.007726 1.279002 11 6 0 0.908119 1.217335 -0.246470 12 1 0 1.300056 2.122031 0.191687 13 1 0 0.847019 1.284417 -1.321217 14 6 0 1.045672 -1.197830 -0.267064 15 1 0 1.308443 -2.128522 0.201776 16 1 0 0.790879 -1.270099 -1.306447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075780 0.000000 3 C 1.434904 2.153588 0.000000 4 H 2.145865 2.444655 1.078921 0.000000 5 H 2.139786 3.058524 1.078571 1.787656 0.000000 6 C 1.349717 2.094773 2.419159 3.361045 2.704106 7 H 2.113366 2.430628 3.399399 4.250577 3.765699 8 H 2.112824 3.051723 2.706393 3.743014 2.555158 9 C 2.879269 3.577550 2.629701 3.487757 2.809194 10 H 3.577526 4.429611 3.153733 4.044930 2.953356 11 C 2.629713 3.153766 1.882185 2.387256 2.354460 12 H 3.487762 4.044958 2.387251 2.628662 2.566850 13 H 2.809219 2.953412 2.354470 2.566868 3.138952 14 C 2.725971 3.253315 3.148669 4.065699 3.502361 15 H 3.475947 4.049979 4.013699 5.002633 4.188939 16 H 2.734017 2.889401 3.389008 4.137788 4.014071 6 7 8 9 10 6 C 0.000000 7 H 1.074732 0.000000 8 H 1.072596 1.810937 0.000000 9 C 2.725940 3.475924 2.733965 0.000000 10 H 3.253265 4.049935 2.889319 1.075780 0.000000 11 C 3.148653 4.013690 3.388978 1.434903 2.153583 12 H 4.065679 5.002620 4.137749 2.145862 2.444646 13 H 3.502358 4.188945 4.014054 2.139788 3.058524 14 C 2.158220 2.531932 2.419297 1.349717 2.094770 15 H 2.531932 2.647367 2.522466 2.113364 2.430620 16 H 2.419317 2.522489 3.054214 2.112824 3.051721 11 12 13 14 15 11 C 0.000000 12 H 1.078921 0.000000 13 H 1.078570 1.787657 0.000000 14 C 2.419166 3.361048 2.704117 0.000000 15 H 3.399403 4.250574 3.765709 1.074731 0.000000 16 H 2.706405 3.743022 2.555175 1.072595 1.810938 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): 4.5849658 4.0265657 2.4667378 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 231.7182875299 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) = -231.628964544 A.U. after 11 cycles Convg = 0.3451D-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 0.000060111 -0.005665093 -0.001298957 2 1 -0.000310640 -0.000208905 0.000061107 3 6 0.029356462 0.004576548 -0.004651736 4 1 0.000330106 -0.000408436 0.000309481 5 1 -0.000331047 0.000129795 -0.000519102 6 6 -0.029154372 0.001262012 0.005796516 7 1 -0.000907516 0.000000656 0.000151966 8 1 0.000850887 0.000312761 -0.001137025 9 6 -0.000055667 -0.005665160 0.001298661 10 1 0.000311253 -0.000208905 -0.000061399 11 6 -0.029358295 0.004569866 0.004652659 12 1 -0.000330106 -0.000408520 -0.000309859 13 1 0.000330718 0.000129581 0.000518797 14 6 0.029152653 0.001270717 -0.005795200 15 1 0.000907291 0.000000486 -0.000151899 16 1 -0.000851838 0.000312598 0.001135992 ------------------------------------------------------------------- Cartesian Forces: Max 0.029358295 RMS 0.008725422 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 = 0.94282 # 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 -1.412258 -0.023885 -0.279720 2 1 0 -1.811676 -0.009514 -1.278441 3 6 0 -0.885252 1.220543 0.242493 4 1 0 -1.297175 2.120196 -0.189779 5 1 0 -0.849241 1.285537 1.319554 6 6 0 -1.068546 -1.196954 0.271123 7 1 0 -1.318274 -2.129561 -0.200150 8 1 0 -0.782123 -1.267848 1.301670 9 6 0 1.412250 -0.023593 0.279724 10 1 0 1.811636 -0.009131 1.278457 11 6 0 0.884998 1.220724 -0.242503 12 1 0 1.296732 2.120461 0.189772 13 1 0 0.848985 1.285707 -1.319566 14 6 0 1.068808 -1.196740 -0.271118 15 1 0 1.318725 -2.129288 0.200171 16 1 0 0.782416 -1.267706 -1.301670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075725 0.000000 3 C 1.448808 2.164380 0.000000 4 H 2.149050 2.446540 1.079775 0.000000 5 H 2.142255 3.058271 1.079622 1.781961 0.000000 6 C 1.340766 2.088876 2.424604 3.356811 2.703713 7 H 2.109273 2.429147 3.406851 4.249821 3.767278 8 H 2.108390 3.049649 2.706396 3.737450 2.554329 9 C 2.879379 3.580751 2.613002 3.486725 2.812368 10 H 3.580730 4.434649 3.139828 4.044064 2.959412 11 C 2.613010 3.139857 1.835485 2.360870 2.334911 12 H 3.486728 4.044088 2.360866 2.621529 2.564899 13 H 2.812389 2.959460 2.334920 2.564916 3.138300 14 C 2.744330 3.274354 3.150460 4.075114 3.517222 15 H 3.481563 4.059451 4.010071 5.005307 4.196919 16 H 2.721776 2.883210 3.370005 4.127817 4.006516 6 7 8 9 10 6 C 0.000000 7 H 1.074345 0.000000 8 H 1.071957 1.812586 0.000000 9 C 2.744303 3.481543 2.721731 0.000000 10 H 3.274308 4.059413 2.883139 1.075725 0.000000 11 C 3.150446 4.010063 3.369978 1.448807 2.164375 12 H 4.075095 5.005295 4.127783 2.149047 2.446533 13 H 3.517218 4.196922 4.006499 2.142256 3.058271 14 C 2.205064 2.563855 2.429952 1.340766 2.088873 15 H 2.563854 2.667212 2.523677 2.109271 2.429141 16 H 2.429968 2.523696 3.037296 2.108392 3.049649 11 12 13 14 15 11 C 0.000000 12 H 1.079775 0.000000 13 H 1.079622 1.781963 0.000000 14 C 2.424610 3.356813 2.703721 0.000000 15 H 3.406854 4.249819 3.767286 1.074345 0.000000 16 H 2.706407 3.737458 2.554343 1.071958 1.812589 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): 4.5804514 4.0204387 2.4626621 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 231.6835750616 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. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 401128 trying DSYEV. SCF Done: E(RHF) = -231.634834494 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 0.000273950 -0.004807072 -0.001672116 2 1 -0.000457413 -0.000114964 0.000085313 3 6 0.031979417 0.004305501 -0.005650463 4 1 0.000593857 -0.000347458 0.000247982 5 1 0.000027201 0.000116722 -0.000538777 6 6 -0.032322567 0.000700885 0.006684234 7 1 -0.001616225 -0.000114907 0.000308427 8 1 0.000700405 0.000260669 -0.001106994 9 6 -0.000270405 -0.004806836 0.001671946 10 1 0.000458024 -0.000114914 -0.000085510 11 6 -0.031980929 0.004298448 0.005650549 12 1 -0.000593755 -0.000347569 -0.000248248 13 1 -0.000027592 0.000116511 0.000539073 14 6 0.032320479 0.000708837 -0.006684368 15 1 0.001616126 -0.000114601 -0.000308533 16 1 -0.000700574 0.000260748 0.001107484 ------------------------------------------------------------------- Cartesian Forces: Max 0.032322567 RMS 0.009562460 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 = 1.25705 # 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 -1.411986 -0.027192 -0.280931 2 1 0 -1.816147 -0.009919 -1.277664 3 6 0 -0.862478 1.223420 0.238254 4 1 0 -1.291426 2.118720 -0.188411 5 1 0 -0.847837 1.286444 1.316817 6 6 0 -1.091930 -1.196540 0.275519 7 1 0 -1.334153 -2.130256 -0.196824 8 1 0 -0.776022 -1.265996 1.296969 9 6 0 1.411980 -0.026900 0.280935 10 1 0 1.816111 -0.009536 1.277678 11 6 0 0.862223 1.223596 -0.238264 12 1 0 1.290984 2.118985 0.188401 13 1 0 0.847577 1.286612 -1.316827 14 6 0 1.092190 -1.196320 -0.275514 15 1 0 1.334603 -2.129979 0.196844 16 1 0 0.776313 -1.265854 -1.296968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075696 0.000000 3 C 1.461349 2.174538 0.000000 4 H 2.151286 2.448042 1.080556 0.000000 5 H 2.143992 3.057697 1.080502 1.776278 0.000000 6 C 1.333959 2.084451 2.431099 3.353502 2.703533 7 H 2.106184 2.428242 3.414515 4.249199 3.768481 8 H 2.104484 3.047675 2.706574 3.732063 2.553528 9 C 2.879319 3.584735 2.595820 3.483156 2.811529 10 H 3.584716 4.441067 3.126568 4.041742 2.962721 11 C 2.595826 3.126592 1.789319 2.332796 2.312256 12 H 3.483159 4.041762 2.332793 2.609757 2.557538 13 H 2.811545 2.962761 2.312262 2.557550 3.132173 14 C 2.763654 3.297010 3.152749 4.083957 3.530345 15 H 3.491953 4.073825 4.009260 5.009580 4.205869 16 H 2.712059 2.880728 3.352466 4.118226 3.997994 6 7 8 9 10 6 C 0.000000 7 H 1.074060 0.000000 8 H 1.071439 1.813800 0.000000 9 C 2.763630 3.491935 2.712017 0.000000 10 H 3.296969 4.073791 2.880663 1.075696 0.000000 11 C 3.152735 4.009252 3.352440 1.461348 2.174534 12 H 4.083941 5.009570 4.118195 2.151284 2.448037 13 H 3.530339 4.205870 3.997975 2.143993 3.057698 14 C 2.252557 2.601070 2.442902 1.333959 2.084449 15 H 2.601069 2.697635 2.532090 2.106182 2.428236 16 H 2.442919 2.532109 3.022954 2.104485 3.047674 11 12 13 14 15 11 C 0.000000 12 H 1.080556 0.000000 13 H 1.080501 1.776279 0.000000 14 C 2.431104 3.353503 2.703539 0.000000 15 H 3.414517 4.249196 3.768487 1.074060 0.000000 16 H 2.706583 3.732069 2.553538 1.071439 1.813801 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): 4.5756342 4.0114765 2.4574015 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 231.6376677557 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) = -231.640990341 A.U. after 11 cycles Convg = 0.2395D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000507564 -0.003498245 -0.001875283 2 1 -0.000572179 0.000032978 0.000120535 3 6 0.031360862 0.003461528 -0.006058133 4 1 0.000833387 -0.000249110 0.000155137 5 1 0.000396250 0.000075077 -0.000498482 6 6 -0.032978235 0.000235922 0.007037036 7 1 -0.002345254 -0.000201860 0.000478893 8 1 0.000398927 0.000143013 -0.000989742 9 6 -0.000504822 -0.003498330 0.001874953 10 1 0.000572614 0.000033070 -0.000120704 11 6 -0.031362116 0.003454722 0.006058658 12 1 -0.000833313 -0.000249281 -0.000155385 13 1 -0.000396509 0.000074836 0.000498352 14 6 0.032977047 0.000244110 -0.007036327 15 1 0.002345215 -0.000201493 -0.000478972 16 1 -0.000399440 0.000143063 0.000989465 ------------------------------------------------------------------- Cartesian Forces: Max 0.032978235 RMS 0.009560722 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 = 1.57127 # 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 -1.411575 -0.029449 -0.282295 2 1 0 -1.821617 -0.009093 -1.276568 3 6 0 -0.840552 1.225667 0.233903 4 1 0 -1.283441 2.117438 -0.187554 5 1 0 -0.843461 1.286865 1.313385 6 6 0 -1.115701 -1.196570 0.280195 7 1 0 -1.356446 -2.130727 -0.191687 8 1 0 -0.772770 -1.265006 1.292503 9 6 0 1.411571 -0.029157 0.282298 10 1 0 1.821585 -0.008709 1.276582 11 6 0 0.840296 1.225838 -0.233913 12 1 0 1.283000 2.117701 0.187543 13 1 0 0.843200 1.287030 -1.313395 14 6 0 1.115960 -1.196345 -0.280189 15 1 0 1.356895 -2.130446 0.191706 16 1 0 0.773057 -1.264863 -1.292503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075699 0.000000 3 C 1.472360 2.183722 0.000000 4 H 2.152793 2.449024 1.081218 0.000000 5 H 2.145141 3.056821 1.081219 1.770947 0.000000 6 C 1.328950 2.081329 2.438254 3.351056 2.703525 7 H 2.103953 2.427897 3.422376 4.248794 3.769394 8 H 2.101109 3.045903 2.707153 3.727235 2.552935 9 C 2.879049 3.589425 2.578563 3.477315 2.807174 10 H 3.589408 4.448763 3.114135 4.037992 2.963501 11 C 2.578568 3.114156 1.744736 2.303771 2.287552 12 H 3.477317 4.038009 2.303768 2.593707 2.545515 13 H 2.807186 2.963535 2.287558 2.545525 3.121666 14 C 2.783897 3.321400 3.155689 4.092293 3.541912 15 H 3.507605 4.093765 4.011739 5.015948 4.216366 16 H 2.705436 2.882628 3.337123 4.109751 3.989373 6 7 8 9 10 6 C 0.000000 7 H 1.073909 0.000000 8 H 1.071006 1.814655 0.000000 9 C 2.783876 3.507589 2.705399 0.000000 10 H 3.321363 4.093734 2.882570 1.075699 0.000000 11 C 3.155677 4.011731 3.337099 1.472359 2.183719 12 H 4.092279 5.015938 4.109724 2.152791 2.449020 13 H 3.541905 4.216365 3.989355 2.145142 3.056822 14 C 2.300944 2.644559 2.458735 1.328949 2.081327 15 H 2.644558 2.740294 2.548767 2.103952 2.427892 16 H 2.458750 2.548784 3.011949 2.101111 3.045903 11 12 13 14 15 11 C 0.000000 12 H 1.081218 0.000000 13 H 1.081219 1.770947 0.000000 14 C 2.438258 3.351057 2.703528 0.000000 15 H 3.422378 4.248792 3.769397 1.073909 0.000000 16 H 2.707161 3.727240 2.552942 1.071007 1.814656 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): 4.5712191 3.9984639 2.4507657 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 231.5758974436 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) = -231.647000333 A.U. after 11 cycles Convg = 0.1854D-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 0.000656059 -0.002192536 -0.001891249 2 1 -0.000643042 0.000190578 0.000165726 3 6 0.028236262 0.002313898 -0.005821133 4 1 0.000952820 -0.000132208 0.000065770 5 1 0.000653545 0.000019365 -0.000402770 6 6 -0.032019218 0.000026232 0.006889022 7 1 -0.002969601 -0.000217221 0.000630699 8 1 0.000052658 -0.000009021 -0.000794817 9 6 -0.000653968 -0.002192469 0.001891078 10 1 0.000643421 0.000190699 -0.000165881 11 6 -0.028237125 0.002307791 0.005821296 12 1 -0.000952749 -0.000132397 -0.000065945 13 1 -0.000653796 0.000019098 0.000402891 14 6 0.032017836 0.000033754 -0.006889214 15 1 0.002969613 -0.000216703 -0.000630753 16 1 -0.000052717 -0.000008859 0.000795281 ------------------------------------------------------------------- Cartesian Forces: Max 0.032019218 RMS 0.008967284 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 = 1.88547 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411089 -0.030810 -0.283741 2 1 0 -1.828079 -0.006893 -1.275074 3 6 0 -0.820156 1.227197 0.229690 4 1 0 -1.273974 2.116375 -0.187035 5 1 0 -0.836902 1.286692 1.309704 6 6 0 -1.140137 -1.196811 0.285090 7 1 0 -1.385771 -2.130704 -0.184768 8 1 0 -0.772687 -1.265150 1.288435 9 6 0 1.411087 -0.030518 0.283744 10 1 0 1.828051 -0.006507 1.275086 11 6 0 0.819899 1.227364 -0.229700 12 1 0 1.273533 2.116637 0.187022 13 1 0 0.836637 1.286855 -1.309714 14 6 0 1.140395 -1.196580 -0.285084 15 1 0 1.386220 -2.130416 0.184787 16 1 0 0.772975 -1.265005 -1.288434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075729 0.000000 3 C 1.481686 2.191620 0.000000 4 H 2.153731 2.449311 1.081780 0.000000 5 H 2.145825 3.055629 1.081781 1.766248 0.000000 6 C 1.325346 2.079250 2.445664 3.349331 2.703622 7 H 2.102378 2.427957 3.430335 4.248551 3.770053 8 H 2.098306 3.044444 2.708318 3.723306 2.552738 9 C 2.878665 3.594811 2.561877 3.469918 2.800194 10 H 3.594796 4.457645 3.102882 4.033235 2.962353 11 C 2.561880 3.102900 1.703180 2.275185 2.262360 12 H 3.469919 4.033249 2.275183 2.574822 2.530446 13 H 2.800202 2.962380 2.262363 2.530453 3.108389 14 C 2.805191 3.347727 3.159660 4.100545 3.552421 15 H 3.528853 4.119741 4.017920 5.024950 4.228988 16 H 2.702366 2.889378 3.324731 4.103268 3.981605 6 7 8 9 10 6 C 0.000000 7 H 1.073899 0.000000 8 H 1.070696 1.815319 0.000000 9 C 2.805171 3.528838 2.702330 0.000000 10 H 3.347694 4.119713 2.889325 1.075730 0.000000 11 C 3.159648 4.017913 3.324709 1.481686 2.191618 12 H 4.100532 5.024941 4.103244 2.153729 2.449309 13 H 3.552412 4.228984 3.981586 2.145826 3.055630 14 C 2.350729 2.695212 2.478013 1.325346 2.079248 15 H 2.695211 2.796517 2.574414 2.102376 2.427953 16 H 2.478028 2.574431 3.004883 2.098306 3.044443 11 12 13 14 15 11 C 0.000000 12 H 1.081780 0.000000 13 H 1.081781 1.766249 0.000000 14 C 2.445668 3.349331 2.703624 0.000000 15 H 3.430337 4.248549 3.770055 1.073899 0.000000 16 H 2.708325 3.723310 2.552742 1.070696 1.815320 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): 4.5678858 3.9795415 2.4423280 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 231.4845579775 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) = -231.652575434 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 0.000601275 -0.001134500 -0.001739672 2 1 -0.000670387 0.000325487 0.000211906 3 6 0.023363647 0.001127505 -0.005005926 4 1 0.000921737 -0.000036846 0.000013060 5 1 0.000742528 -0.000043487 -0.000262925 6 6 -0.030097976 0.000060810 0.006367694 7 1 -0.003401228 -0.000137358 0.000746456 8 1 -0.000283823 -0.000162867 -0.000586833 9 6 -0.000599723 -0.001134593 0.001739407 10 1 0.000670618 0.000325614 -0.000212035 11 6 -0.023364208 0.001122484 0.005006312 12 1 -0.000921707 -0.000037033 -0.000013217 13 1 -0.000742652 -0.000043744 0.000262815 14 6 0.030097217 0.000067989 -0.006367143 15 1 0.003401237 -0.000136753 -0.000746503 16 1 0.000283446 -0.000162708 0.000586605 ------------------------------------------------------------------- Cartesian Forces: Max 0.030097976 RMS 0.008005094 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 = 2.19962 # 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 -1.410704 -0.031441 -0.285188 2 1 0 -1.835497 -0.003273 -1.273140 3 6 0 -0.802129 1.227954 0.225943 4 1 0 -1.264138 2.115470 -0.186537 5 1 0 -0.829298 1.285769 1.306284 6 6 0 -1.165554 -1.197038 0.290136 7 1 0 -1.422349 -2.129796 -0.176260 8 1 0 -0.776128 -1.266636 1.284860 9 6 0 1.410703 -0.031149 0.285191 10 1 0 1.835471 -0.002886 1.273151 11 6 0 0.801872 1.228117 -0.225953 12 1 0 1.263697 2.115730 0.186523 13 1 0 0.829033 1.285930 -1.306294 14 6 0 1.165812 -1.196801 -0.290130 15 1 0 1.422798 -2.129501 0.176277 16 1 0 0.776412 -1.266489 -1.284859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075775 0.000000 3 C 1.489193 2.197958 0.000000 4 H 2.154168 2.448720 1.082255 0.000000 5 H 2.146127 3.054094 1.082227 1.762385 0.000000 6 C 1.322767 2.077915 2.452914 3.348080 2.703693 7 H 2.101212 2.428155 3.438157 4.248225 3.770375 8 H 2.096054 3.043306 2.710159 3.720457 2.553049 9 C 2.878484 3.600971 2.546660 3.461975 2.791864 10 H 3.600957 4.467618 3.093307 4.028113 2.960190 11 C 2.546662 3.093322 1.666442 2.248854 2.238702 12 H 3.461976 4.028126 2.248853 2.555215 2.514623 13 H 2.791871 2.960213 2.238705 2.514628 3.094450 14 C 2.827812 3.376192 3.165211 4.109322 3.562605 15 H 3.555775 4.151884 4.028060 5.036966 4.244163 16 H 2.703361 2.901366 3.316107 4.099732 3.975720 6 7 8 9 10 6 C 0.000000 7 H 1.074014 0.000000 8 H 1.070501 1.815907 0.000000 9 C 2.827794 3.555762 2.703331 0.000000 10 H 3.376162 4.151859 2.901319 1.075775 0.000000 11 C 3.165200 4.028053 3.316087 1.489193 2.197956 12 H 4.109310 5.036958 4.099711 2.154167 2.448718 13 H 3.562596 4.244158 3.975702 2.146127 3.054096 14 C 2.402494 2.753548 2.501320 1.322767 2.077914 15 H 2.753546 2.866905 2.609362 2.101211 2.428152 16 H 2.501333 2.609376 3.002306 2.096055 3.043306 11 12 13 14 15 11 C 0.000000 12 H 1.082255 0.000000 13 H 1.082228 1.762386 0.000000 14 C 2.452917 3.348080 2.703694 0.000000 15 H 3.438159 4.248223 3.770376 1.074014 0.000000 16 H 2.710164 3.720459 2.553051 1.070502 1.815908 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): 4.5662810 3.9524347 2.4314831 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 231.3415605256 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. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401128 trying DSYEV. SCF Done: E(RHF) = -231.657551209 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 0.000249556 -0.000379097 -0.001475624 2 1 -0.000658421 0.000417024 0.000248591 3 6 0.017597725 0.000090966 -0.003782872 4 1 0.000756925 0.000017834 0.000007054 5 1 0.000681804 -0.000107918 -0.000117214 6 6 -0.027661610 0.000218124 0.005591181 7 1 -0.003594524 0.000033233 0.000818692 8 1 -0.000571974 -0.000291838 -0.000387835 9 6 -0.000248421 -0.000378931 0.001475537 10 1 0.000658638 0.000417170 -0.000248704 11 6 -0.017597949 0.000087169 0.003782932 12 1 -0.000756894 0.000017691 -0.000007147 13 1 -0.000681929 -0.000108143 0.000117335 14 6 0.027660421 0.000224436 -0.005591630 15 1 0.003594522 0.000033876 -0.000818706 16 1 0.000572130 -0.000291595 0.000388409 ------------------------------------------------------------------- Cartesian Forces: Max 0.027661610 RMS 0.006888147 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 = 2.51366 # 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 -1.410747 -0.031491 -0.286552 2 1 0 -1.843795 0.001681 -1.270803 3 6 0 -0.787397 1.227915 0.223018 4 1 0 -1.255244 2.114611 -0.185662 5 1 0 -0.821824 1.283919 1.303577 6 6 0 -1.192139 -1.197080 0.295232 7 1 0 -1.465770 -2.127584 -0.166522 8 1 0 -0.783370 -1.269539 1.281870 9 6 0 1.410747 -0.031198 0.286555 10 1 0 1.843772 0.002069 1.270813 11 6 0 0.787140 1.228075 -0.223027 12 1 0 1.254804 2.114869 0.185647 13 1 0 0.821557 1.284077 -1.303586 14 6 0 1.192396 -1.196838 -0.295226 15 1 0 1.466218 -2.127280 0.166539 16 1 0 0.783656 -1.269390 -1.281869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075817 0.000000 3 C 1.494768 2.202528 0.000000 4 H 2.154092 2.447120 1.082648 0.000000 5 H 2.146076 3.052211 1.082557 1.759469 0.000000 6 C 1.320932 2.077054 2.459601 3.347019 2.703563 7 H 2.100248 2.428191 3.445477 4.247459 3.770175 8 H 2.094353 3.042473 2.712649 3.718707 2.553840 9 C 2.879110 3.608114 2.534017 3.454705 2.783566 10 H 3.608103 4.478612 3.086037 4.023437 2.957975 11 C 2.534018 3.086049 1.636498 2.226808 2.218649 12 H 3.454706 4.023447 2.226807 2.537362 2.500525 13 H 2.783570 2.957993 2.218650 2.500528 3.081883 14 C 2.852098 3.406854 3.172946 4.119300 3.573151 15 H 3.588112 4.189823 4.042191 5.052132 4.261956 16 H 2.708958 2.918774 3.312012 4.100029 3.972591 6 7 8 9 10 6 C 0.000000 7 H 1.074211 0.000000 8 H 1.070419 1.816522 0.000000 9 C 2.852082 3.588100 2.708928 0.000000 10 H 3.406828 4.189801 2.918731 1.075817 0.000000 11 C 3.172935 4.042184 3.311993 1.494767 2.202526 12 H 4.119290 5.052124 4.100010 2.154091 2.447119 13 H 3.573141 4.261950 3.972573 2.146076 3.052212 14 C 2.456552 2.819344 2.529066 1.320932 2.077053 15 H 2.819343 2.950845 2.653362 2.100247 2.428188 16 H 2.529079 2.653378 3.004718 2.094353 3.042473 11 12 13 14 15 11 C 0.000000 12 H 1.082648 0.000000 13 H 1.082557 1.759470 0.000000 14 C 2.459603 3.347019 2.703563 0.000000 15 H 3.445478 4.247457 3.770175 1.074211 0.000000 16 H 2.712653 3.718708 2.553841 1.070418 1.816522 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): 4.5669131 3.9150107 2.4175799 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 231.1189538267 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) = -231.661882532 A.U. after 11 cycles Convg = 0.1846D-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 -0.000415133 0.000073821 -0.001143175 2 1 -0.000618751 0.000458497 0.000262735 3 6 0.012000533 -0.000676855 -0.002458247 4 1 0.000520879 0.000032611 0.000040229 5 1 0.000528837 -0.000166118 0.000019389 6 6 -0.024997699 0.000396413 0.004675411 7 1 -0.003540587 0.000257966 0.000843076 8 1 -0.000800373 -0.000378407 -0.000218649 9 6 0.000415939 0.000073914 0.001142941 10 1 0.000618819 0.000458613 -0.000262826 11 6 -0.012000551 -0.000679412 0.002458561 12 1 -0.000520892 0.000032502 -0.000040320 13 1 -0.000528832 -0.000166288 -0.000019520 14 6 0.024997382 0.000402303 -0.004674627 15 1 0.003540521 0.000258636 -0.000843103 16 1 0.000799909 -0.000378195 0.000218127 ------------------------------------------------------------------- Cartesian Forces: Max 0.024997699 RMS 0.005824809 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 = 2.82756 # 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 -1.411659 -0.031126 -0.287728 2 1 0 -1.852754 0.007717 -1.268214 3 6 0 -0.776444 1.227131 0.221144 4 1 0 -1.248393 2.113688 -0.184028 5 1 0 -0.815468 1.281021 1.301928 6 6 0 -1.219721 -1.196810 0.300207 7 1 0 -1.514280 -2.123793 -0.156235 8 1 0 -0.794580 -1.273776 1.279516 9 6 0 1.411660 -0.030834 0.287731 10 1 0 1.852732 0.008107 1.268224 11 6 0 0.776187 1.227288 -0.221153 12 1 0 1.247953 2.113945 0.184012 13 1 0 0.815202 1.281177 -1.301938 14 6 0 1.219978 -1.196561 -0.300201 15 1 0 1.514727 -2.123479 0.156251 16 1 0 0.794860 -1.273622 -1.279514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075838 0.000000 3 C 1.498553 2.205358 0.000000 4 H 2.153517 2.444550 1.082998 0.000000 5 H 2.145736 3.050065 1.082830 1.757505 0.000000 6 C 1.319593 2.076430 2.465408 3.345848 2.703056 7 H 2.099304 2.427838 3.451885 4.245906 3.769263 8 H 2.093136 3.041856 2.715698 3.717905 2.554981 9 C 2.881368 3.616469 2.524818 3.449262 2.776627 10 H 3.616459 4.490450 3.081389 4.019885 2.956474 11 C 2.524818 3.081399 1.614400 2.210431 2.203640 12 H 3.449262 4.019894 2.210430 2.523330 2.490222 13 H 2.776630 2.956489 2.203642 2.490225 3.072329 14 C 2.878178 3.439334 3.183046 4.130871 3.584448 15 H 3.624747 4.232142 4.059589 5.069931 4.281706 16 H 2.719589 2.941398 3.312814 4.104734 3.972808 6 7 8 9 10 6 C 0.000000 7 H 1.074431 0.000000 8 H 1.070381 1.817108 0.000000 9 C 2.878163 3.624736 2.719565 0.000000 10 H 3.439310 4.232121 2.941362 1.075838 0.000000 11 C 3.183036 4.059581 3.312799 1.498552 2.205356 12 H 4.130862 5.069924 4.104719 2.153517 2.444550 13 H 3.584439 4.281699 3.972793 2.145736 3.050067 14 C 2.512493 2.890787 2.561232 1.319593 2.076429 15 H 2.890786 3.045083 2.704924 2.099303 2.427837 16 H 2.561241 2.704935 3.012467 2.093137 3.041857 11 12 13 14 15 11 C 0.000000 12 H 1.082998 0.000000 13 H 1.082831 1.757505 0.000000 14 C 2.465409 3.345848 2.703055 0.000000 15 H 3.451886 4.245904 3.769262 1.074431 0.000000 16 H 2.715701 3.717905 2.554979 1.070383 1.817109 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): 4.5701014 3.8667489 2.4004003 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 230.7997025889 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) = -231.665623541 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 -0.001269183 0.000335939 -0.000808280 2 1 -0.000566886 0.000451556 0.000245541 3 6 0.007510480 -0.001135667 -0.001314983 4 1 0.000313928 0.000008078 0.000098868 5 1 0.000373063 -0.000210352 0.000096536 6 6 -0.022339235 0.000471540 0.003707796 7 1 -0.003287568 0.000482969 0.000819600 8 1 -0.000939575 -0.000406374 -0.000047332 9 6 0.001269740 0.000336503 0.000808334 10 1 0.000567054 0.000451716 -0.000245604 11 6 -0.007510325 -0.001137366 0.001314839 12 1 -0.000313888 0.000008037 -0.000098888 13 1 -0.000373128 -0.000210471 -0.000096330 14 6 0.022337862 0.000476357 -0.003708951 15 1 0.003287478 0.000483575 -0.000819603 16 1 0.000940183 -0.000406040 0.000048456 ------------------------------------------------------------------- Cartesian Forces: Max 0.022339235 RMS 0.004951611 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 = 3.14141 # 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 -1.413823 -0.030468 -0.288646 2 1 0 -1.862135 0.014465 -1.265588 3 6 0 -0.768900 1.225708 0.220287 4 1 0 -1.243685 2.112657 -0.181446 5 1 0 -0.810381 1.277091 1.301312 6 6 0 -1.247871 -1.196212 0.304877 7 1 0 -1.565416 -2.118441 -0.146086 8 1 0 -0.809378 -1.278962 1.277855 9 6 0 1.413824 -0.030174 0.288649 10 1 0 1.862114 0.014858 1.265596 11 6 0 0.768643 1.225864 -0.220297 12 1 0 1.243246 2.112914 0.181429 13 1 0 0.810114 1.277246 -1.301321 14 6 0 1.248126 -1.195957 -0.304871 15 1 0 1.565861 -2.118116 0.146102 16 1 0 0.809666 -1.278805 -1.277852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075834 0.000000 3 C 1.500972 2.206830 0.000000 4 H 2.152539 2.441363 1.083277 0.000000 5 H 2.145185 3.047849 1.083040 1.756272 0.000000 6 C 1.318624 2.075914 2.470277 3.344420 2.702131 7 H 2.098317 2.427059 3.457166 4.243460 3.767582 8 H 2.092371 3.041440 2.719092 3.717696 2.556161 9 C 2.885975 3.626231 2.519166 3.446022 2.771555 10 H 3.626222 4.502991 3.079133 4.017546 2.955798 11 C 2.519166 3.079141 1.599422 2.199403 2.193452 12 H 3.446022 4.017553 2.199403 2.513265 2.483972 13 H 2.771555 2.955809 2.193452 2.483973 3.065893 14 C 2.905959 3.473013 3.195097 4.143824 3.596282 15 H 3.664123 4.276906 4.078942 5.089231 4.302147 16 H 2.735101 2.968369 3.317963 4.113438 3.976084 6 7 8 9 10 6 C 0.000000 7 H 1.074573 0.000000 8 H 1.070425 1.817670 0.000000 9 C 2.905946 3.664112 2.735073 0.000000 10 H 3.472993 4.276888 2.968331 1.075834 0.000000 11 C 3.195088 4.078935 3.317945 1.500972 2.206829 12 H 4.143816 5.089224 4.113422 2.152538 2.441363 13 H 3.596271 4.302139 3.976066 2.145185 3.047851 14 C 2.569395 2.965165 2.597159 1.318624 2.075914 15 H 2.965165 3.144879 2.761667 2.098317 2.427058 16 H 2.597173 2.761683 3.025383 2.092370 3.041438 11 12 13 14 15 11 C 0.000000 12 H 1.083277 0.000000 13 H 1.083039 1.756272 0.000000 14 C 2.470278 3.344419 2.702129 0.000000 15 H 3.457167 4.243458 3.767581 1.074574 0.000000 16 H 2.719094 3.717694 2.556159 1.070423 1.817669 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): 4.5758187 3.8094008 2.3803723 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 230.3900703131 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) = -231.668873416 A.U. after 10 cycles Convg = 0.9533D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002094736 0.000469864 -0.000496683 2 1 -0.000519624 0.000414879 0.000201324 3 6 0.004521529 -0.001374719 -0.000498181 4 1 0.000174497 -0.000016383 0.000157680 5 1 0.000252944 -0.000234159 0.000132823 6 6 -0.019819972 0.000487835 0.002822746 7 1 -0.002925216 0.000631272 0.000744723 8 1 -0.001011759 -0.000381056 0.000086512 9 6 0.002095096 0.000470125 0.000496337 10 1 0.000519535 0.000414923 -0.000201376 11 6 -0.004521260 -0.001375542 0.000498590 12 1 -0.000174557 -0.000016452 -0.000157758 13 1 -0.000252830 -0.000234247 -0.000133084 14 6 0.019820784 0.000492675 -0.002820628 15 1 0.002925020 0.000631919 -0.000744765 16 1 0.001010549 -0.000380934 -0.000088260 ------------------------------------------------------------------- Cartesian Forces: Max 0.019820784 RMS 0.004281004 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 = 3.45537 # 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 -1.417405 -0.029609 -0.289276 2 1 0 -1.871817 0.021647 -1.263081 3 6 0 -0.763733 1.223764 0.220254 4 1 0 -1.240558 2.111559 -0.177825 5 1 0 -0.806262 1.272242 1.301569 6 6 0 -1.276225 -1.195315 0.309106 7 1 0 -1.617025 -2.111799 -0.136631 8 1 0 -0.827325 -1.284616 1.276819 9 6 0 1.417407 -0.029315 0.289278 10 1 0 1.871796 0.022041 1.263088 11 6 0 0.763477 1.223918 -0.220263 12 1 0 1.240118 2.111816 0.177809 13 1 0 0.805997 1.272396 -1.301579 14 6 0 1.276480 -1.195054 -0.309099 15 1 0 1.617470 -2.111463 0.136645 16 1 0 0.827598 -1.284455 -1.276816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075832 0.000000 3 C 1.502615 2.207536 0.000000 4 H 2.151348 2.438032 1.083517 0.000000 5 H 2.144552 3.045788 1.083237 1.755470 0.000000 6 C 1.317901 2.075452 2.474366 3.342723 2.700869 7 H 2.097299 2.425984 3.461423 4.240304 3.765301 8 H 2.091863 3.041114 2.722562 3.717628 2.557065 9 C 2.893248 3.637500 2.516414 3.444750 2.768300 10 H 3.637491 4.516211 3.078580 4.016100 2.955753 11 C 2.516414 3.078587 1.589473 2.192228 2.186867 12 H 3.444749 4.016106 2.192227 2.506039 2.481006 13 H 2.768301 2.955764 2.186869 2.481009 3.061987 14 C 2.935247 3.507452 3.208327 4.157692 3.608271 15 H 3.704861 4.322559 4.098885 5.108927 4.322151 16 H 2.754980 2.998822 3.326367 4.125283 3.981742 6 7 8 9 10 6 C 0.000000 7 H 1.074601 0.000000 8 H 1.070492 1.818158 0.000000 9 C 2.935235 3.704850 2.754966 0.000000 10 H 3.507431 4.322541 2.998799 1.075831 0.000000 11 C 3.208319 4.098877 3.326357 1.502615 2.207535 12 H 4.157684 5.108920 4.125275 2.151348 2.438033 13 H 3.608262 4.322142 3.981732 2.144551 3.045790 14 C 2.626496 3.040155 2.636125 1.317901 2.075450 15 H 3.040155 3.246020 2.821471 2.097299 2.425983 16 H 2.636127 2.821472 3.042996 2.091866 3.041117 11 12 13 14 15 11 C 0.000000 12 H 1.083517 0.000000 13 H 1.083237 1.755470 0.000000 14 C 2.474367 3.342721 2.700867 0.000000 15 H 3.461424 4.240303 3.765299 1.074601 0.000000 16 H 2.722563 3.717628 2.557062 1.070498 1.818162 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): 4.5838771 3.7458357 2.3582838 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 229.9135652423 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) = -231.671721789 A.U. after 10 cycles Convg = 0.8817D-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 -0.002709726 0.000578062 -0.000253932 2 1 -0.000473261 0.000368421 0.000151986 3 6 0.002707592 -0.001494900 0.000046134 4 1 0.000114171 -0.000036236 0.000205181 5 1 0.000195506 -0.000243391 0.000121765 6 6 -0.017531534 0.000473762 0.002063896 7 1 -0.002539237 0.000679347 0.000631661 8 1 -0.001003841 -0.000327454 0.000209600 9 6 0.002710010 0.000579267 0.000254333 10 1 0.000473587 0.000368675 -0.000151990 11 6 -0.002707310 -0.001495592 -0.000046598 12 1 -0.000114051 -0.000036191 -0.000205126 13 1 -0.000195624 -0.000243435 -0.000121312 14 6 0.017528596 0.000476794 -0.002067701 15 1 0.002539073 0.000679889 -0.000631671 16 1 0.001006049 -0.000327015 -0.000206227 ------------------------------------------------------------------- Cartesian Forces: Max 0.017531534 RMS 0.003753486 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 = 3.76948 # 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 -1.422339 -0.028544 -0.289645 2 1 0 -1.881735 0.029136 -1.260765 3 6 0 -0.760159 1.221350 0.220887 4 1 0 -1.238117 2.110484 -0.173201 5 1 0 -0.802404 1.266572 1.302437 6 6 0 -1.304603 -1.194188 0.312851 7 1 0 -1.667989 -2.104232 -0.128079 8 1 0 -0.847607 -1.290311 1.276365 9 6 0 1.422340 -0.028249 0.289648 10 1 0 1.881715 0.029534 1.260772 11 6 0 0.759903 1.221504 -0.220896 12 1 0 1.237679 2.110740 0.173183 13 1 0 0.802137 1.266724 -1.302446 14 6 0 1.304856 -1.193921 -0.312845 15 1 0 1.668430 -2.103884 0.128096 16 1 0 0.847908 -1.290146 -1.276361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.503782 2.207849 0.000000 4 H 2.150102 2.434964 1.083655 0.000000 5 H 2.143915 3.044045 1.083320 1.754863 0.000000 6 C 1.317418 2.075060 2.477842 3.340887 2.699412 7 H 2.096408 2.424856 3.464885 4.236822 3.762703 8 H 2.091593 3.040953 2.725825 3.717411 2.557415 9 C 2.903064 3.650204 2.515856 3.444770 2.766187 10 H 3.650197 4.530089 3.079170 4.014969 2.955756 11 C 2.515855 3.079175 1.582960 2.187383 2.182517 12 H 3.444771 4.014975 2.187384 2.499910 2.479874 13 H 2.766185 2.955761 2.182514 2.479871 3.059407 14 C 2.965845 3.542426 3.222218 4.171967 3.619904 15 H 3.746251 4.368338 4.118718 5.128323 4.340976 16 H 2.778357 3.031781 3.336951 4.139172 3.988801 6 7 8 9 10 6 C 0.000000 7 H 1.074546 0.000000 8 H 1.070722 1.818780 0.000000 9 C 2.965835 3.746244 2.778322 0.000000 10 H 3.542411 4.368325 3.031738 1.075846 0.000000 11 C 3.222211 4.118713 3.336929 1.503782 2.207848 12 H 4.171961 5.128319 4.139152 2.150101 2.434964 13 H 3.619893 4.340968 3.988778 2.143915 3.044046 14 C 2.683426 3.114581 2.677308 1.317419 2.075062 15 H 3.114579 3.346239 2.882857 2.096407 2.424855 16 H 2.677332 2.882885 3.064503 2.091588 3.040947 11 12 13 14 15 11 C 0.000000 12 H 1.083655 0.000000 13 H 1.083319 1.754863 0.000000 14 C 2.477843 3.340886 2.699409 0.000000 15 H 3.464884 4.236819 3.762701 1.074546 0.000000 16 H 2.725827 3.717408 2.557412 1.070711 1.818770 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): 4.5940268 3.6784885 2.3348225 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 229.3923764106 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) = -231.674230514 A.U. after 10 cycles Convg = 0.8174D-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 -0.003085027 0.000611068 -0.000053135 2 1 -0.000425835 0.000329626 0.000112490 3 6 0.001799348 -0.001586644 0.000347339 4 1 0.000061782 -0.000018623 0.000231079 5 1 0.000150876 -0.000242966 0.000151926 6 6 -0.015437675 0.000519785 0.001513185 7 1 -0.002164717 0.000656054 0.000504977 8 1 -0.000999735 -0.000270591 0.000224100 9 6 0.003085000 0.000610784 0.000051927 10 1 0.000425316 0.000329368 -0.000112539 11 6 -0.001798841 -0.001586658 -0.000346425 12 1 -0.000062030 -0.000018766 -0.000231229 13 1 -0.000150578 -0.000243027 -0.000152647 14 6 0.015442371 0.000524863 -0.001505287 15 1 0.002164563 0.000656445 -0.000504945 16 1 0.000995183 -0.000270715 -0.000230816 ------------------------------------------------------------------- Cartesian Forces: Max 0.015442371 RMS 0.003314545 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 = 4.08370 # 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 -1.428448 -0.027335 -0.289771 2 1 0 -1.891687 0.036975 -1.258681 3 6 0 -0.757256 1.218520 0.222064 4 1 0 -1.236226 2.109456 -0.167394 5 1 0 -0.798696 1.260068 1.303978 6 6 0 -1.332915 -1.192813 0.316075 7 1 0 -1.717314 -2.095985 -0.120838 8 1 0 -0.870256 -1.295967 1.276249 9 6 0 1.428451 -0.027039 0.289772 10 1 0 1.891666 0.037371 1.258686 11 6 0 0.757001 1.218674 -0.222073 12 1 0 1.235785 2.109711 0.167378 13 1 0 0.798438 1.260221 -1.303989 14 6 0 1.333170 -1.192538 -0.316066 15 1 0 1.717760 -2.095629 0.120847 16 1 0 0.870498 -1.295793 -1.276247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075878 0.000000 3 C 1.504869 2.208074 0.000000 4 H 2.148907 2.432224 1.083908 0.000000 5 H 2.143369 3.042665 1.083504 1.754373 0.000000 6 C 1.317010 2.074720 2.480876 3.338872 2.697771 7 H 2.095541 2.423760 3.467742 4.233124 3.759927 8 H 2.091273 3.040712 2.728868 3.716846 2.557187 9 C 2.915088 3.664031 2.516608 3.445883 2.765039 10 H 3.664023 4.544327 3.080015 4.013845 2.955519 11 C 2.516607 3.080019 1.578047 2.183904 2.179619 12 H 3.445880 4.013847 2.183902 2.494576 2.480498 13 H 2.765042 2.955530 2.179624 2.480505 3.058158 14 C 2.997486 3.577699 3.236150 4.186534 3.631071 15 H 3.787488 4.413526 4.137576 5.147024 4.358102 16 H 2.804866 3.066961 3.349073 4.154945 3.997024 6 7 8 9 10 6 C 0.000000 7 H 1.074419 0.000000 8 H 1.070807 1.819172 0.000000 9 C 2.997475 3.787476 2.804883 0.000000 10 H 3.577679 4.413505 3.066971 1.075877 0.000000 11 C 3.236143 4.137565 3.349082 1.504869 2.208074 12 H 4.186526 5.147013 4.154955 2.148907 2.432228 13 H 3.631067 4.358092 3.997032 2.143368 3.042666 14 C 2.740002 3.187441 2.720524 1.317007 2.074714 15 H 3.187445 3.443565 2.944866 2.095543 2.423759 16 H 2.720500 2.944834 3.089573 2.091283 3.040723 11 12 13 14 15 11 C 0.000000 12 H 1.083907 0.000000 13 H 1.083506 1.754374 0.000000 14 C 2.480877 3.338870 2.697769 0.000000 15 H 3.467745 4.233126 3.759926 1.074419 0.000000 16 H 2.728866 3.716847 2.557181 1.070829 1.819193 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): 4.6062046 3.6094934 2.3106761 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 228.8507855649 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) = -231.676443137 A.U. after 10 cycles Convg = 0.7656D-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 -0.003168075 0.000745439 0.000060246 2 1 -0.000365488 0.000289201 0.000081047 3 6 0.001086160 -0.001605261 0.000599003 4 1 0.000103002 -0.000058260 0.000264358 5 1 0.000181096 -0.000244281 0.000100319 6 6 -0.013619580 0.000514641 0.001010432 7 1 -0.001857367 0.000575987 0.000376108 8 1 -0.000890369 -0.000219494 0.000328680 9 6 0.003168572 0.000748470 -0.000057910 10 1 0.000366641 0.000290108 -0.000080965 11 6 -0.001086195 -0.001606119 -0.000600444 12 1 -0.000102492 -0.000058019 -0.000264112 13 1 -0.000181503 -0.000244268 -0.000099016 14 6 0.013608626 0.000513608 -0.001026791 15 1 0.001857033 0.000576746 -0.000376329 16 1 0.000899937 -0.000218498 -0.000314624 ------------------------------------------------------------------- Cartesian Forces: Max 0.013619580 RMS 0.002934348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.39798 # 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 -1.435424 -0.025818 -0.289708 2 1 0 -1.901453 0.045091 -1.256847 3 6 0 -0.755319 1.215214 0.223832 4 1 0 -1.233697 2.108529 -0.160672 5 1 0 -0.794125 1.252761 1.305862 6 6 0 -1.361119 -1.191293 0.318868 7 1 0 -1.765489 -2.087345 -0.114496 8 1 0 -0.893847 -1.301293 1.276642 9 6 0 1.435424 -0.025519 0.289714 10 1 0 1.901432 0.045500 1.256857 11 6 0 0.755065 1.215366 -0.223840 12 1 0 1.233264 2.108784 0.160652 13 1 0 0.793854 1.252910 -1.305868 14 6 0 1.361367 -1.191015 -0.318866 15 1 0 1.765915 -2.086974 0.114522 16 1 0 0.894218 -1.301120 -1.276634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075904 0.000000 3 C 1.505465 2.207991 0.000000 4 H 2.147739 2.430078 1.083836 0.000000 5 H 2.142865 3.041730 1.083376 1.753934 0.000000 6 C 1.316898 2.074484 2.483406 3.336919 2.696116 7 H 2.095122 2.422960 3.470130 4.229692 3.757296 8 H 2.091314 3.040820 2.731374 3.715946 2.556166 9 C 2.928736 3.678531 2.518554 3.446914 2.763592 10 H 3.678526 4.558580 3.081185 4.011797 2.953965 11 C 2.518554 3.081191 1.575331 2.181033 2.177470 12 H 3.446918 4.011806 2.181037 2.487799 2.480844 13 H 2.763585 2.953965 2.177461 2.480831 3.056600 14 C 3.029947 3.612999 3.250357 4.200759 3.641144 15 H 3.828882 4.458245 4.156082 5.164848 4.373434 16 H 2.833311 3.102975 3.362188 4.171224 4.005258 6 7 8 9 10 6 C 0.000000 7 H 1.074350 0.000000 8 H 1.071342 1.820139 0.000000 9 C 3.029939 3.828885 2.833219 0.000000 10 H 3.612993 4.458245 3.102874 1.075905 0.000000 11 C 3.250350 4.156086 3.362132 1.505464 2.207988 12 H 4.200758 5.164855 4.171170 2.147737 2.430074 13 H 3.641127 4.373432 4.005202 2.142866 3.041731 14 C 2.796183 3.259203 2.764742 1.316904 2.074498 15 H 3.259194 3.538823 3.007018 2.095117 2.422961 16 H 2.764821 3.007118 3.117114 2.091293 3.040796 11 12 13 14 15 11 C 0.000000 12 H 1.083838 0.000000 13 H 1.083373 1.753933 0.000000 14 C 2.483406 3.336919 2.696111 0.000000 15 H 3.470124 4.229685 3.757291 1.074349 0.000000 16 H 2.731381 3.715938 2.556169 1.071293 1.820092 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): 4.6201859 3.5397620 2.2861252 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 228.2950854967 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) = -231.678393188 A.U. after 10 cycles Convg = 0.7150D-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 -0.003178712 0.000578207 0.000235678 2 1 -0.000321802 0.000271549 0.000052255 3 6 0.001238164 -0.001676834 0.000600804 4 1 -0.000027539 0.000034710 0.000260835 5 1 0.000106687 -0.000239207 0.000233410 6 6 -0.011859146 0.000675936 0.000787149 7 1 -0.001533437 0.000531758 0.000278601 8 1 -0.000962952 -0.000178008 0.000141763 9 6 0.003177547 0.000573658 -0.000241558 10 1 0.000319419 0.000269608 -0.000052370 11 6 -0.001236776 -0.001675458 -0.000598094 12 1 0.000026441 0.000034109 -0.000261375 13 1 -0.000105811 -0.000239352 -0.000235762 14 6 0.011882236 0.000687971 -0.000750568 15 1 0.001533991 0.000530967 -0.000277928 16 1 0.000941691 -0.000179612 -0.000172839 ------------------------------------------------------------------- Cartesian Forces: Max 0.011882236 RMS 0.002591716 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.71226 # 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 -1.443104 -0.024349 -0.289424 2 1 0 -1.910769 0.053797 -1.255300 3 6 0 -0.752268 1.211614 0.225986 4 1 0 -1.232687 2.107575 -0.151935 5 1 0 -0.789851 1.244301 1.308768 6 6 0 -1.389150 -1.189409 0.321015 7 1 0 -1.810672 -2.078128 -0.110415 8 1 0 -0.920789 -1.306906 1.276809 9 6 0 1.443110 -0.024050 0.289416 10 1 0 1.910753 0.054182 1.255294 11 6 0 0.752015 1.211769 -0.225995 12 1 0 1.232239 2.107830 0.151925 13 1 0 0.789608 1.244458 -1.308782 14 6 0 1.389411 -1.189119 -0.320995 15 1 0 1.811141 -2.077759 0.110404 16 1 0 0.920866 -1.306715 -1.276811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075981 0.000000 3 C 1.506820 2.208364 0.000000 4 H 2.146689 2.428006 1.084607 0.000000 5 H 2.142528 3.041085 1.083926 1.753567 0.000000 6 C 1.316401 2.074227 2.485872 3.334406 2.694023 7 H 2.094077 2.421959 3.472144 4.225623 3.754289 8 H 2.090658 3.040255 2.734149 3.714467 2.554764 9 C 2.943686 3.693334 2.520035 3.449421 2.762953 10 H 3.693329 4.572430 3.080716 4.009730 2.951696 11 C 2.520031 3.080712 1.570718 2.178760 2.175754 12 H 3.449411 4.009718 2.178752 2.483585 2.484515 13 H 2.762963 2.951707 2.175770 2.484541 3.057165 14 C 3.062814 3.648144 3.263357 4.215705 3.650595 15 H 3.868651 4.501255 4.171858 5.181769 4.386036 16 H 2.864917 3.141594 3.376353 4.190526 4.014904 6 7 8 9 10 6 C 0.000000 7 H 1.074074 0.000000 8 H 1.070845 1.819634 0.000000 9 C 3.062803 3.868618 2.865080 0.000000 10 H 3.648117 4.501212 3.141760 1.075979 0.000000 11 C 3.263352 4.171828 3.376451 1.506821 2.208371 12 H 4.215692 5.181734 4.190622 2.146691 2.428019 13 H 3.650608 4.386014 4.014997 2.142525 3.041087 14 C 2.851768 3.327944 2.811383 1.316386 2.074194 15 H 3.327970 3.628538 3.068901 2.094090 2.421955 16 H 2.811224 3.068690 3.148439 2.090702 3.040308 11 12 13 14 15 11 C 0.000000 12 H 1.084603 0.000000 13 H 1.083932 1.753567 0.000000 14 C 2.485873 3.334401 2.694028 0.000000 15 H 3.472162 4.225637 3.754297 1.074077 0.000000 16 H 2.734133 3.714479 2.554747 1.070957 1.819743 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): 4.6363393 3.4716486 2.2620797 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 227.7643959367 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) = -231.680109283 A.U. after 10 cycles Convg = 0.6983D-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 -0.002740747 0.001101947 0.000141291 2 1 -0.000222652 0.000210128 0.000041880 3 6 -0.000179834 -0.001472833 0.001035489 4 1 0.000308823 -0.000243393 0.000347552 5 1 0.000306922 -0.000249784 -0.000056593 6 6 -0.010645686 0.000443526 0.000224262 7 1 -0.001423146 0.000352770 0.000148543 8 1 -0.000558966 -0.000143766 0.000609079 9 6 0.002743835 0.001115635 -0.000127153 10 1 0.000227844 0.000215132 -0.000041784 11 6 0.000177615 -0.001476619 -0.001040076 12 1 -0.000306541 -0.000242221 -0.000346488 13 1 -0.000308377 -0.000249581 0.000060896 14 6 0.010592920 0.000421841 -0.000307659 15 1 0.001420811 0.000356490 -0.000150721 16 1 0.000607178 -0.000139271 -0.000538517 ------------------------------------------------------------------- Cartesian Forces: Max 0.010645686 RMS 0.002313682 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 -1.443054 -0.024112 -0.289384 2 1 0 -1.910258 0.053450 -1.255436 3 6 0 -0.753176 1.211421 0.226054 4 1 0 -1.231367 2.107435 -0.152398 5 1 0 -0.788998 1.244489 1.308395 6 6 0 -1.389180 -1.189471 0.321113 7 1 0 -1.811248 -2.078048 -0.109946 8 1 0 -0.919836 -1.306434 1.277687 9 6 0 1.443057 -0.023810 0.289388 10 1 0 1.910249 0.053866 1.255439 11 6 0 0.752922 1.211574 -0.226063 12 1 0 1.230932 2.107689 0.152382 13 1 0 0.788734 1.244642 -1.308402 14 6 0 1.389424 -1.189188 -0.321111 15 1 0 1.811680 -2.077668 0.109959 16 1 0 0.920197 -1.306248 -1.277652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075896 0.000000 3 C 1.506038 2.207837 0.000000 4 H 2.146408 2.428258 1.083851 0.000000 5 H 2.142437 3.041221 1.083439 1.753363 0.000000 6 C 1.316689 2.074098 2.485522 3.334472 2.694273 7 H 2.094377 2.421825 3.471745 4.225675 3.754456 8 H 2.091367 3.040877 2.733733 3.714390 2.554461 9 C 2.943572 3.692854 2.520565 3.448177 2.762070 10 H 3.692858 4.571736 3.081137 4.008604 2.950649 11 C 2.520564 3.081134 1.572495 2.178393 2.175584 12 H 3.448179 4.008606 2.178396 2.481090 2.482257 13 H 2.762067 2.950644 2.175579 2.482250 3.055629 14 C 3.062897 3.647604 3.263900 4.214823 3.650150 15 H 3.869091 4.500977 4.172538 5.181125 4.385945 16 H 2.864524 3.140182 3.376383 4.189111 4.014380 6 7 8 9 10 6 C 0.000000 7 H 1.074021 0.000000 8 H 1.071913 1.820859 0.000000 9 C 3.062897 3.869090 2.864458 0.000000 10 H 3.647613 4.500985 3.140110 1.075898 0.000000 11 C 3.263896 4.172536 3.376350 1.506038 2.207836 12 H 4.214822 5.181126 4.189075 2.146406 2.428250 13 H 3.650142 4.385940 4.014356 2.142438 3.041221 14 C 2.851858 3.328507 2.811153 1.316697 2.074114 15 H 3.328511 3.629596 3.069132 2.094376 2.421833 16 H 2.811211 3.069202 3.148885 2.091325 3.040832 11 12 13 14 15 11 C 0.000000 12 H 1.083853 0.000000 13 H 1.083436 1.753362 0.000000 14 C 2.485523 3.334473 2.694271 0.000000 15 H 3.471742 4.225670 3.754452 1.074020 0.000000 16 H 2.733723 3.714366 2.554460 1.071843 1.820795 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): 4.6366295 3.4710846 2.2620014 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 227.7596892502 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) = -231.680111449 A.U. after 8 cycles Convg = 0.5044D-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 -0.002919685 0.000555713 0.000276714 2 1 -0.000288904 0.000266082 -0.000003317 3 6 0.001037574 -0.001643345 0.000813943 4 1 -0.000068228 0.000111260 0.000240353 5 1 0.000093667 -0.000256115 0.000251959 6 6 -0.010253600 0.000779758 0.000825673 7 1 -0.001355474 0.000315701 0.000144509 8 1 -0.000987384 -0.000130918 -0.000086999 9 6 0.002919030 0.000549011 -0.000281663 10 1 0.000286446 0.000264229 0.000002449 11 6 -0.001035678 -0.001641614 -0.000811336 12 1 0.000067133 0.000110673 -0.000241004 13 1 -0.000093311 -0.000256281 -0.000253917 14 6 0.010282829 0.000796137 -0.000776761 15 1 0.001355893 0.000314866 -0.000142672 16 1 0.000959693 -0.000135157 0.000042069 ------------------------------------------------------------------- Cartesian Forces: Max 0.010282829 RMS 0.002266907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000030560 Magnitude of corrector gradient = 0.0157713293 Magnitude of analytic gradient = 0.0157055943 Magnitude of difference = 0.0015090585 Angle between gradients (degrees)= 5.4906 Pt 16 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 5.02639 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450792 -0.022540 -0.289070 2 1 0 -1.918772 0.062458 -1.254333 3 6 0 -0.749684 1.207638 0.228569 4 1 0 -1.230891 2.106455 -0.142343 5 1 0 -0.784469 1.235250 1.311816 6 6 0 -1.417098 -1.187480 0.322928 7 1 0 -1.854946 -2.068871 -0.107096 8 1 0 -0.949014 -1.311860 1.278223 9 6 0 1.450810 -0.022236 0.289051 10 1 0 1.918814 0.062845 1.254294 11 6 0 0.749431 1.207796 -0.228577 12 1 0 1.230439 2.106711 0.142345 13 1 0 0.784231 1.235422 -1.311825 14 6 0 1.417352 -1.187185 -0.322898 15 1 0 1.855452 -2.068490 0.107059 16 1 0 0.948934 -1.311674 -1.278157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076087 0.000000 3 C 1.507594 2.208439 0.000000 4 H 2.145345 2.426444 1.084900 0.000000 5 H 2.142162 3.040922 1.084156 1.752959 0.000000 6 C 1.316344 2.074072 2.488158 3.331840 2.692162 7 H 2.093783 2.421320 3.474160 4.221852 3.751859 8 H 2.090583 3.040234 2.736672 3.712457 2.552640 9 C 2.958634 3.707194 2.521591 3.450934 2.761122 10 H 3.707223 4.584787 3.079536 4.005943 2.947131 11 C 2.521580 3.079493 1.567268 2.176396 2.174031 12 H 3.450917 4.005897 2.176386 2.477740 2.487360 13 H 2.761127 2.947096 2.174048 2.487389 3.056847 14 C 3.095770 3.682242 3.276483 4.230113 3.659030 15 H 3.908206 4.543027 4.187423 5.197872 4.397194 16 H 2.898076 3.180023 3.391527 4.210144 4.024856 6 7 8 9 10 6 C 0.000000 7 H 1.074003 0.000000 8 H 1.071057 1.820134 0.000000 9 C 3.095777 3.908154 2.898404 0.000000 10 H 3.682263 4.543001 3.180380 1.076086 0.000000 11 C 3.276484 4.187372 3.391729 1.507598 2.208456 12 H 4.230101 5.197818 4.210328 2.145344 2.426454 13 H 3.659059 4.397156 4.025063 2.142156 3.040918 14 C 2.907094 3.395862 2.859864 1.316323 2.074023 15 H 3.395932 3.716573 3.131955 2.093803 2.421312 16 H 2.859546 3.131530 3.183910 2.090614 3.040275 11 12 13 14 15 11 C 0.000000 12 H 1.084897 0.000000 13 H 1.084159 1.752957 0.000000 14 C 2.488162 3.331837 2.692182 0.000000 15 H 3.474188 4.221870 3.751877 1.074008 0.000000 16 H 2.736630 3.712469 2.552637 1.071182 1.820266 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): 4.6535414 3.4048357 2.2383782 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 227.2387101560 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) = -231.681617458 A.U. after 10 cycles Convg = 0.6806D-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 -0.002431755 0.000994250 0.000168355 2 1 -0.000116443 0.000186969 0.000045735 3 6 -0.000988436 -0.001367403 0.001366313 4 1 0.000427648 -0.000288749 0.000343987 5 1 0.000390574 -0.000274138 -0.000141483 6 6 -0.009427171 0.000568172 -0.000017097 7 1 -0.001229819 0.000313450 0.000087562 8 1 -0.000417366 -0.000133569 0.000596418 9 6 0.002438516 0.001012600 -0.000146607 10 1 0.000123414 0.000195297 -0.000047437 11 6 0.000985117 -0.001372430 -0.001366668 12 1 -0.000425445 -0.000287877 -0.000343248 13 1 -0.000392153 -0.000273938 0.000143568 14 6 0.009360166 0.000538320 -0.000079916 15 1 0.001225899 0.000318776 -0.000090155 16 1 0.000477253 -0.000129730 -0.000519328 ------------------------------------------------------------------- Cartesian Forces: Max 0.009427171 RMS 0.002072263 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 -1.450848 -0.022221 -0.289001 2 1 0 -1.918115 0.062249 -1.254502 3 6 0 -0.751533 1.207311 0.229044 4 1 0 -1.228741 2.106515 -0.142678 5 1 0 -0.782949 1.235005 1.311523 6 6 0 -1.417077 -1.187484 0.322881 7 1 0 -1.855656 -2.068719 -0.106760 8 1 0 -0.947410 -1.311402 1.278922 9 6 0 1.450859 -0.021914 0.289003 10 1 0 1.918154 0.062686 1.254481 11 6 0 0.751279 1.207464 -0.229052 12 1 0 1.228303 2.106769 0.142666 13 1 0 0.782689 1.235161 -1.311528 14 6 0 1.417311 -1.187199 -0.322879 15 1 0 1.856097 -2.068324 0.106764 16 1 0 0.947739 -1.311229 -1.278837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075948 0.000000 3 C 1.506373 2.207484 0.000000 4 H 2.145287 2.427016 1.083730 0.000000 5 H 2.142051 3.041124 1.083289 1.752986 0.000000 6 C 1.316579 2.073887 2.487328 3.332063 2.692208 7 H 2.094096 2.421205 3.473359 4.222190 3.751908 8 H 2.091368 3.040957 2.735787 3.712445 2.551920 9 C 2.958715 3.706680 2.522919 3.449175 2.759582 10 H 3.706713 4.583880 3.080409 4.004027 2.945088 11 C 2.522911 3.080378 1.571081 2.176288 2.174393 12 H 3.449172 4.004009 2.176290 2.473557 2.484217 13 H 2.759575 2.945049 2.174391 2.484213 3.054770 14 C 3.095910 3.681590 3.277527 4.228784 3.657798 15 H 3.908843 4.542803 4.188613 5.196895 4.396361 16 H 2.897333 3.178074 3.391796 4.208194 4.023500 6 7 8 9 10 6 C 0.000000 7 H 1.074019 0.000000 8 H 1.072361 1.821690 0.000000 9 C 3.095927 3.908846 2.897312 0.000000 10 H 3.681654 4.542852 3.178077 1.075951 0.000000 11 C 3.277526 4.188608 3.391786 1.506374 2.207484 12 H 4.228785 5.196895 4.208171 2.145283 2.426995 13 H 3.657796 4.396356 4.023513 2.142053 3.041116 14 C 2.907020 3.396483 2.858863 1.316592 2.073914 15 H 3.396506 3.717889 3.131539 2.094093 2.421221 16 H 2.858876 3.131546 3.183351 2.091312 3.040896 11 12 13 14 15 11 C 0.000000 12 H 1.083732 0.000000 13 H 1.083286 1.752984 0.000000 14 C 2.487331 3.332069 2.692211 0.000000 15 H 3.473353 4.222182 3.751902 1.074015 0.000000 16 H 2.735775 3.712425 2.551943 1.072258 1.821592 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): 4.6542900 3.4035937 2.2381321 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 227.2278502938 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) = -231.681621303 A.U. after 9 cycles Convg = 0.3692D-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 -0.002729724 0.000493617 0.000305698 2 1 -0.000227311 0.000243452 -0.000022816 3 6 0.001375118 -0.001670762 0.000747830 4 1 -0.000205127 0.000226412 0.000223239 5 1 0.000039520 -0.000246206 0.000390444 6 6 -0.008942697 0.000747254 0.000737792 7 1 -0.001101763 0.000305733 0.000100076 8 1 -0.000977398 -0.000101452 -0.000236068 9 6 0.002729121 0.000482245 -0.000315745 10 1 0.000224240 0.000240220 0.000021284 11 6 -0.001372658 -0.001667718 -0.000744590 12 1 0.000203740 0.000225596 -0.000224239 13 1 -0.000039550 -0.000246412 -0.000392344 14 6 0.008981673 0.000772047 -0.000663361 15 1 0.001103360 0.000303047 -0.000096726 16 1 0.000939458 -0.000107073 0.000169527 ------------------------------------------------------------------- Cartesian Forces: Max 0.008981673 RMS 0.002012089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000099281 Magnitude of corrector gradient = 0.0140340325 Magnitude of analytic gradient = 0.0139401641 Magnitude of difference = 0.0027918276 Angle between gradients (degrees)= 11.4489 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 -1.450949 -0.022381 -0.289012 2 1 0 -1.918012 0.062392 -1.254666 3 6 0 -0.750376 1.207355 0.228881 4 1 0 -1.230488 2.106559 -0.141887 5 1 0 -0.783954 1.234771 1.312083 6 6 0 -1.417007 -1.187369 0.322730 7 1 0 -1.854508 -2.068619 -0.107413 8 1 0 -0.949286 -1.311451 1.278601 9 6 0 1.450963 -0.022077 0.289001 10 1 0 1.918046 0.062798 1.254634 11 6 0 0.750123 1.207510 -0.228890 12 1 0 1.230042 2.106815 0.141879 13 1 0 0.783706 1.234931 -1.312093 14 6 0 1.417257 -1.187077 -0.322709 15 1 0 1.854986 -2.068230 0.107403 16 1 0 0.949341 -1.311284 -1.278550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076021 0.000000 3 C 1.507071 2.207991 0.000000 4 H 2.145375 2.426847 1.084687 0.000000 5 H 2.142153 3.041177 1.084069 1.753122 0.000000 6 C 1.316275 2.073906 2.487550 3.331760 2.691902 7 H 2.093544 2.421038 3.473356 4.221694 3.751458 8 H 2.090640 3.040282 2.736030 3.712096 2.551804 9 C 2.958917 3.706755 2.522105 3.450643 2.760656 10 H 3.706781 4.583877 3.079393 4.005059 2.945782 11 C 2.522095 3.079360 1.568774 2.176851 2.174565 12 H 3.450630 4.005027 2.176845 2.476838 2.487171 13 H 2.760653 2.945747 2.174573 2.487186 3.056772 14 C 3.095845 3.681540 3.276613 4.229810 3.658310 15 H 3.907921 4.542058 4.187138 5.197226 4.396030 16 H 2.898594 3.179508 3.391892 4.210144 4.024685 6 7 8 9 10 6 C 0.000000 7 H 1.073793 0.000000 8 H 1.071377 1.820375 0.000000 9 C 3.095851 3.907891 2.898791 0.000000 10 H 3.681568 4.542056 3.179738 1.076019 0.000000 11 C 3.276611 4.187108 3.392003 1.507074 2.207997 12 H 4.229802 5.197195 4.210243 2.145375 2.426846 13 H 3.658322 4.396006 4.024800 2.142150 3.041169 14 C 2.906827 3.395278 2.860103 1.316264 2.073883 15 H 3.395323 3.715709 3.131830 2.093551 2.421032 16 H 2.859905 3.131563 3.184934 2.090669 3.040314 11 12 13 14 15 11 C 0.000000 12 H 1.084685 0.000000 13 H 1.084070 1.753120 0.000000 14 C 2.487552 3.331759 2.691912 0.000000 15 H 3.473368 4.221700 3.751465 1.073794 0.000000 16 H 2.736018 3.712117 2.551818 1.071449 1.820446 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): 4.6545826 3.4043212 2.2384837 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 227.2416246551 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) = -231.681621582 A.U. after 8 cycles Convg = 0.7499D-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 -0.002430061 0.000946743 0.000091769 2 1 -0.000171782 0.000208555 0.000014830 3 6 -0.000205593 -0.001290015 0.001268152 4 1 0.000303214 -0.000211524 0.000324265 5 1 0.000305552 -0.000271570 -0.000100843 6 6 -0.009309159 0.000582128 0.000321430 7 1 -0.001256331 0.000171295 0.000035845 8 1 -0.000529802 -0.000136972 0.000383509 9 6 0.002432936 0.000957193 -0.000083768 10 1 0.000176193 0.000212320 -0.000014631 11 6 0.000203504 -0.001292058 -0.001268350 12 1 -0.000301955 -0.000211240 -0.000323913 13 1 -0.000306360 -0.000271470 0.000102038 14 6 0.009270297 0.000566296 -0.000374157 15 1 0.001254852 0.000173270 -0.000037149 16 1 0.000564495 -0.000132949 -0.000339027 ------------------------------------------------------------------- Cartesian Forces: Max 0.009309159 RMS 0.002035561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000053671 Magnitude of corrector gradient = 0.0139641069 Magnitude of analytic gradient = 0.0141027806 Magnitude of difference = 0.0020271697 Angle between gradients (degrees)= 8.2644 Pt 17 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: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31367 NET REACTION COORDINATE UP TO THIS POINT = 5.34006 # OF POINTS ALONG THE PATH = 17 # 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 -1.458641 -0.019977 -0.288563 2 1 0 -1.925434 0.070826 -1.253800 3 6 0 -0.751347 1.202929 0.232453 4 1 0 -1.224991 2.105842 -0.133094 5 1 0 -0.776307 1.225440 1.314847 6 6 0 -1.444875 -1.185611 0.324807 7 1 0 -1.900870 -2.059627 -0.102827 8 1 0 -0.973737 -1.315688 1.280699 9 6 0 1.458644 -0.019668 0.288582 10 1 0 1.925453 0.071295 1.253797 11 6 0 0.751092 1.203076 -0.232460 12 1 0 1.224559 2.106096 0.133066 13 1 0 0.776035 1.225574 -1.314852 14 6 0 1.445101 -1.185324 -0.324825 15 1 0 1.901266 -2.059214 0.102862 16 1 0 0.974319 -1.315521 -1.280627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076022 0.000000 3 C 1.505730 2.206600 0.000000 4 H 2.144264 2.426497 1.083150 0.000000 5 H 2.141861 3.041639 1.082916 1.752985 0.000000 6 C 1.317237 2.074023 2.488902 3.330417 2.690786 7 H 2.095289 2.421605 3.475354 4.220054 3.750481 8 H 2.092028 3.041683 2.737099 3.710634 2.549015 9 C 2.973828 3.720096 2.526253 3.449275 2.756541 10 H 3.720122 4.595365 3.080422 3.998518 2.938586 11 C 2.526248 3.080409 1.572726 2.174802 2.174306 12 H 3.449279 3.998522 2.174809 2.463968 2.485081 13 H 2.756528 2.938555 2.174295 2.485061 3.053699 14 C 3.129068 3.715026 3.292217 4.242396 3.665373 15 H 3.949769 4.584892 4.206510 5.213142 4.407636 16 H 2.929492 3.214226 3.407334 4.226052 4.032079 6 7 8 9 10 6 C 0.000000 7 H 1.074573 0.000000 8 H 1.073602 1.824052 0.000000 9 C 3.129082 3.949806 2.929239 0.000000 10 H 3.715097 4.584976 3.213993 1.076023 0.000000 11 C 3.292209 4.206535 3.407177 1.505728 2.206584 12 H 4.242403 5.213176 4.225894 2.144261 2.426461 13 H 3.665342 4.407649 4.031947 2.141864 3.041625 14 C 2.962091 3.465431 2.906110 1.317271 2.074096 15 H 3.465415 3.807695 3.194647 2.095269 2.421633 16 H 2.906337 3.194936 3.217967 2.091942 3.041582 11 12 13 14 15 11 C 0.000000 12 H 1.083156 0.000000 13 H 1.082912 1.752986 0.000000 14 C 2.488901 3.330428 2.690767 0.000000 15 H 3.475324 4.220030 3.750451 1.074563 0.000000 16 H 2.737118 3.710608 2.549049 1.073380 1.823828 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6719886 3.3364863 2.2139672 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 226.6664179409 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) = -231.682924933 A.U. after 10 cycles Convg = 0.5904D-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 -0.002953202 -0.000631921 0.000659620 2 1 -0.000202049 0.000271265 -0.000006457 3 6 0.003323826 -0.001690366 0.000346557 4 1 -0.000652473 0.000493213 0.000182369 5 1 -0.000190214 -0.000246603 0.000625102 6 6 -0.007569286 0.001252618 0.000725008 7 1 -0.000560382 0.000643704 0.000179403 8 1 -0.001388419 -0.000094216 -0.000867112 9 6 0.002947549 -0.000660986 -0.000692692 10 1 0.000194139 0.000260324 0.000007190 11 6 -0.003318917 -0.001682528 -0.000343636 12 1 0.000649680 0.000491477 -0.000183996 13 1 0.000190810 -0.000246730 -0.000628023 14 6 0.007664977 0.001308512 -0.000557989 15 1 0.000565826 0.000635969 -0.000173295 16 1 0.001298136 -0.000103730 0.000727950 ------------------------------------------------------------------- Cartesian Forces: Max 0.007664977 RMS 0.001916719 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 -1.459012 -0.020657 -0.288350 2 1 0 -1.925281 0.071423 -1.253852 3 6 0 -0.748148 1.203050 0.232203 4 1 0 -1.228943 2.105821 -0.130829 5 1 0 -0.777879 1.224466 1.316011 6 6 0 -1.444502 -1.185033 0.324300 7 1 0 -1.897029 -2.058732 -0.105017 8 1 0 -0.978618 -1.316327 1.279537 9 6 0 1.459025 -0.020354 0.288338 10 1 0 1.925304 0.071823 1.253821 11 6 0 0.747895 1.203204 -0.232210 12 1 0 1.228500 2.106077 0.130816 13 1 0 0.777622 1.224619 -1.316018 14 6 0 1.444758 -1.184731 -0.324278 15 1 0 1.897500 -2.058333 0.105020 16 1 0 0.978659 -1.316163 -1.279529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076141 0.000000 3 C 1.507900 2.207846 0.000000 4 H 2.144680 2.425869 1.085336 0.000000 5 H 2.142019 3.041420 1.084427 1.753166 0.000000 6 C 1.315797 2.073739 2.489243 3.329163 2.689528 7 H 2.092658 2.420368 3.474602 4.217879 3.748493 8 H 2.089931 3.039751 2.738117 3.709837 2.548971 9 C 2.974476 3.720255 2.524179 3.452752 2.758519 10 H 3.720275 4.595153 3.077454 4.000460 2.939329 11 C 2.524168 3.077425 1.566468 2.175519 2.173804 12 H 3.452740 4.000432 2.175517 2.471333 2.491482 13 H 2.758505 2.939287 2.173805 2.491484 3.057313 14 C 3.128616 3.714726 3.289377 4.244271 3.665364 15 H 3.946269 4.582144 4.201457 5.212528 4.404647 16 H 2.933089 3.218528 3.407877 4.231193 4.034482 6 7 8 9 10 6 C 0.000000 7 H 1.073519 0.000000 8 H 1.070871 1.819790 0.000000 9 C 3.128616 3.946240 2.933279 0.000000 10 H 3.714740 4.582132 3.218755 1.076137 0.000000 11 C 3.289374 4.201431 3.407970 1.507903 2.207851 12 H 4.244264 5.212502 4.231285 2.144682 2.425874 13 H 3.665365 4.404620 4.034563 2.142014 3.041412 14 C 2.961161 3.461140 2.909002 1.315779 2.073704 15 H 3.461172 3.800337 3.194075 2.092660 2.420347 16 H 2.908809 3.193817 3.221762 2.089995 3.039820 11 12 13 14 15 11 C 0.000000 12 H 1.085333 0.000000 13 H 1.084427 1.753165 0.000000 14 C 2.489242 3.329158 2.689533 0.000000 15 H 3.474613 4.217883 3.748500 1.073523 0.000000 16 H 2.738127 3.709881 2.548984 1.070994 1.819907 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): 4.6739940 3.3390254 2.2152984 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 226.7362274151 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) = -231.682938554 A.U. after 9 cycles Convg = 0.7324D-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 -0.001987560 0.001525818 -0.000121309 2 1 -0.000087221 0.000133303 0.000040911 3 6 -0.000782026 -0.001042158 0.001462200 4 1 0.000519377 -0.000489096 0.000417335 5 1 0.000396691 -0.000258893 -0.000296503 6 6 -0.008471552 0.000272073 -0.000036393 7 1 -0.001157693 -0.000008106 -0.000103191 8 1 -0.000150354 -0.000133969 0.000853402 9 6 0.001989641 0.001544921 0.000132437 10 1 0.000092192 0.000137809 -0.000039394 11 6 0.000779577 -0.001045464 -0.001462661 12 1 -0.000518057 -0.000488756 -0.000416539 13 1 -0.000396862 -0.000258605 0.000297168 14 6 0.008416119 0.000241035 -0.000051683 15 1 0.001155584 -0.000004849 0.000099475 16 1 0.000202143 -0.000125063 -0.000775254 ------------------------------------------------------------------- Cartesian Forces: Max 0.008471552 RMS 0.001877687 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000369184 Magnitude of corrector gradient = 0.0129063443 Magnitude of analytic gradient = 0.0130089970 Magnitude of difference = 0.0051647741 Angle between gradients (degrees)= 22.9869 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 -1.458658 -0.019999 -0.288374 2 1 0 -1.924896 0.071134 -1.253824 3 6 0 -0.750149 1.202830 0.232688 4 1 0 -1.225930 2.105779 -0.131529 5 1 0 -0.775988 1.224578 1.315428 6 6 0 -1.444603 -1.185435 0.324554 7 1 0 -1.899232 -2.059119 -0.104161 8 1 0 -0.975359 -1.316134 1.280594 9 6 0 1.458664 -0.019691 0.288379 10 1 0 1.924917 0.071570 1.253812 11 6 0 0.749895 1.202982 -0.232694 12 1 0 1.225494 2.106034 0.131510 13 1 0 0.775720 1.224726 -1.315433 14 6 0 1.444837 -1.185142 -0.324555 15 1 0 1.899654 -2.058717 0.104176 16 1 0 0.975760 -1.315944 -1.280560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076001 0.000000 3 C 1.506254 2.206917 0.000000 4 H 2.144224 2.426496 1.083670 0.000000 5 H 2.141773 3.041625 1.083266 1.752897 0.000000 6 C 1.316859 2.073867 2.488878 3.329853 2.690175 7 H 2.094290 2.420818 3.474790 4.219059 3.749610 8 H 2.091699 3.041284 2.737518 3.710306 2.548760 9 C 2.973788 3.719559 2.525177 3.449782 2.756212 10 H 3.719584 4.594486 3.078705 3.998127 2.937365 11 C 2.525171 3.078683 1.570577 2.174664 2.173813 12 H 3.449781 3.998115 2.174668 2.465496 2.486876 13 H 2.756200 2.937328 2.173807 2.486864 3.054379 14 C 3.128762 3.714414 3.291032 4.242690 3.664472 15 H 3.948257 4.583406 4.204243 5.212280 4.405249 16 H 2.930921 3.215355 3.407771 4.227991 4.032620 6 7 8 9 10 6 C 0.000000 7 H 1.074154 0.000000 8 H 1.072980 1.822941 0.000000 9 C 3.128775 3.948268 2.930824 0.000000 10 H 3.714465 4.583453 3.215283 1.076003 0.000000 11 C 3.291030 4.204247 3.407710 1.506254 2.206914 12 H 4.242694 5.212288 4.227929 2.144221 2.426479 13 H 3.664460 4.405245 4.032569 2.141775 3.041619 14 C 2.961453 3.463409 2.907063 1.316873 2.073897 15 H 3.463416 3.804595 3.193915 2.094285 2.420832 16 H 2.907161 3.194026 3.219686 2.091660 3.041240 11 12 13 14 15 11 C 0.000000 12 H 1.083671 0.000000 13 H 1.083266 1.752896 0.000000 14 C 2.488879 3.329857 2.690171 0.000000 15 H 3.474781 4.219051 3.749602 1.074152 0.000000 16 H 2.737522 3.710289 2.548772 1.072888 1.822851 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): 4.6730186 3.3380087 2.2148381 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 226.7033824638 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) = -231.682939261 A.U. after 9 cycles Convg = 0.6727D-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 -0.002621649 -0.000117163 0.000504615 2 1 -0.000191854 0.000250746 -0.000025377 3 6 0.002043616 -0.001509363 0.000676345 4 1 -0.000354515 0.000279261 0.000228292 5 1 -0.000035156 -0.000245887 0.000422286 6 6 -0.007791800 0.001055851 0.000587593 7 1 -0.000772918 0.000367826 0.000097661 8 1 -0.001074532 -0.000083042 -0.000496958 9 6 0.002619791 -0.000128879 -0.000516665 10 1 0.000187320 0.000246328 0.000025094 11 6 -0.002040894 -0.001506820 -0.000675715 12 1 0.000353383 0.000279164 -0.000228720 13 1 0.000035536 -0.000245990 -0.000423089 14 6 0.007833574 0.001080092 -0.000519171 15 1 0.000774110 0.000365871 -0.000095441 16 1 0.001035988 -0.000087995 0.000439247 ------------------------------------------------------------------- Cartesian Forces: Max 0.007833574 RMS 0.001816712 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000182734 Magnitude of corrector gradient = 0.0125061972 Magnitude of analytic gradient = 0.0125865471 Magnitude of difference = 0.0036577492 Angle between gradients (degrees)= 16.7597 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 -1.458924 -0.020466 -0.288293 2 1 0 -1.924955 0.071152 -1.253903 3 6 0 -0.748964 1.202969 0.232410 4 1 0 -1.228288 2.105729 -0.130971 5 1 0 -0.777446 1.224572 1.315916 6 6 0 -1.444552 -1.185133 0.324444 7 1 0 -1.897090 -2.059086 -0.104698 8 1 0 -0.977293 -1.315920 1.279972 9 6 0 1.458931 -0.020161 0.288290 10 1 0 1.924959 0.071562 1.253889 11 6 0 0.748711 1.203122 -0.232416 12 1 0 1.227845 2.105985 0.130955 13 1 0 0.777188 1.224722 -1.315923 14 6 0 1.444801 -1.184835 -0.324433 15 1 0 1.897531 -2.058688 0.104709 16 1 0 0.977494 -1.315744 -1.279969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076095 0.000000 3 C 1.507305 2.207508 0.000000 4 H 2.144446 2.426072 1.084792 0.000000 5 H 2.141966 3.041566 1.084096 1.753048 0.000000 6 C 1.316094 2.073697 2.489045 3.329257 2.689745 7 H 2.093244 2.420612 3.474599 4.218255 3.748888 8 H 2.090365 3.040157 2.737576 3.709642 2.548595 9 C 2.974278 3.719863 2.524673 3.452005 2.758036 10 H 3.719873 4.594655 3.077883 3.999829 2.938754 11 C 2.524666 3.077870 1.568150 2.175665 2.174154 12 H 3.451998 3.999816 2.175662 2.470060 2.490425 13 H 2.758027 2.938733 2.174155 2.490426 3.056708 14 C 3.128687 3.714388 3.290029 4.243896 3.665293 15 H 3.946465 4.581860 4.202220 5.212357 4.404807 16 H 2.932114 3.216888 3.407618 4.229911 4.033812 6 7 8 9 10 6 C 0.000000 7 H 1.073660 0.000000 8 H 1.071667 1.820888 0.000000 9 C 3.128687 3.946458 2.932169 0.000000 10 H 3.714398 4.581863 3.216963 1.076093 0.000000 11 C 3.290024 4.202211 3.407636 1.507305 2.207507 12 H 4.243891 5.212348 4.229931 2.144448 2.426072 13 H 3.665288 4.404795 4.033824 2.141963 3.041560 14 C 2.961318 3.461334 2.908236 1.316090 2.073688 15 H 3.461344 3.800394 3.193362 2.093242 2.420606 16 H 2.908179 3.193282 3.220945 2.090395 3.040188 11 12 13 14 15 11 C 0.000000 12 H 1.084791 0.000000 13 H 1.084096 1.753047 0.000000 14 C 2.489046 3.329256 2.689744 0.000000 15 H 3.474600 4.218255 3.748885 1.073660 0.000000 16 H 2.737589 3.709665 2.548603 1.071710 1.820925 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): 4.6737245 3.3385770 2.2151351 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 226.7237092470 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) = -231.682942600 A.U. after 9 cycles Convg = 0.4619D-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 -0.002213720 0.001002628 0.000016575 2 1 -0.000126225 0.000184699 0.000018146 3 6 0.000252266 -0.001163118 0.001212018 4 1 0.000264604 -0.000232339 0.000343002 5 1 0.000273088 -0.000266054 -0.000096846 6 6 -0.008105135 0.000508832 0.000297292 7 1 -0.001080021 0.000094568 -0.000050029 8 1 -0.000513914 -0.000130721 0.000355876 9 6 0.002213157 0.001007602 -0.000016035 10 1 0.000127943 0.000185493 -0.000016719 11 6 -0.000252906 -0.001163738 -0.001213186 12 1 -0.000263738 -0.000232054 -0.000342610 13 1 -0.000273217 -0.000265856 0.000097530 14 6 0.008086591 0.000502053 -0.000325930 15 1 0.001080077 0.000094582 0.000049230 16 1 0.000531147 -0.000126578 -0.000328315 ------------------------------------------------------------------- Cartesian Forces: Max 0.008105135 RMS 0.001787981 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000075080 Magnitude of corrector gradient = 0.0124648330 Magnitude of analytic gradient = 0.0123874940 Magnitude of difference = 0.0022703724 Angle between gradients (degrees)= 10.4770 Pt 18 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458760 -0.020153 -0.288363 2 1 0 -1.924711 0.071050 -1.253977 3 6 0 -0.749625 1.202871 0.232531 4 1 0 -1.226617 2.105710 -0.131468 5 1 0 -0.776467 1.224676 1.315546 6 6 0 -1.444558 -1.185327 0.324534 7 1 0 -1.898007 -2.059289 -0.104461 8 1 0 -0.976119 -1.315968 1.280394 9 6 0 1.458767 -0.019847 0.288364 10 1 0 1.924723 0.071471 1.253966 11 6 0 0.749372 1.203024 -0.232538 12 1 0 1.226182 2.105965 0.131450 13 1 0 0.776201 1.224825 -1.315551 14 6 0 1.444798 -1.185032 -0.324529 15 1 0 1.898436 -2.058890 0.104477 16 1 0 0.976444 -1.315779 -1.280379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076029 0.000000 3 C 1.506649 2.207160 0.000000 4 H 2.144248 2.426356 1.084037 0.000000 5 H 2.141879 3.041671 1.083566 1.752914 0.000000 6 C 1.316615 2.073820 2.488953 3.329619 2.690086 7 H 2.093999 2.420835 3.474771 4.218852 3.749493 8 H 2.091190 3.040836 2.737492 3.709984 2.548718 9 C 2.973983 3.719543 2.524906 3.450440 2.756847 10 H 3.719561 4.594336 3.078235 3.998562 2.937703 11 C 2.524901 3.078217 1.569484 2.174762 2.173755 12 H 3.450440 3.998552 2.174766 2.466850 2.487841 13 H 2.756835 2.937672 2.173749 2.487829 3.055069 14 C 3.128722 3.714190 3.290576 4.242960 3.664771 15 H 3.947345 4.582411 4.203298 5.212055 4.404951 16 H 2.931375 3.215694 3.407611 4.228482 4.033043 6 7 8 9 10 6 C 0.000000 7 H 1.073994 0.000000 8 H 1.072460 1.822149 0.000000 9 C 3.128729 3.947349 2.931335 0.000000 10 H 3.714222 4.582437 3.215676 1.076031 0.000000 11 C 3.290574 4.203297 3.407580 1.506650 2.207160 12 H 4.242963 5.212058 4.228454 2.144247 2.426348 13 H 3.664763 4.404944 4.033012 2.141880 3.041668 14 C 2.961362 3.462239 2.907536 1.316620 2.073831 15 H 3.462246 3.802188 3.193397 2.093996 2.420838 16 H 2.907579 3.193440 3.220259 2.091179 3.040823 11 12 13 14 15 11 C 0.000000 12 H 1.084038 0.000000 13 H 1.083565 1.752913 0.000000 14 C 2.488953 3.329620 2.690085 0.000000 15 H 3.474767 4.218847 3.749490 1.073994 0.000000 16 H 2.737499 3.709982 2.548726 1.072427 1.822117 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): 4.6732199 3.3384380 2.2150447 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 226.7141984900 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) = -231.682941052 A.U. after 8 cycles Convg = 0.9681D-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 -0.002447331 0.000233235 0.000344261 2 1 -0.000173030 0.000232447 -0.000010965 3 6 0.001310281 -0.001399909 0.000904286 4 1 -0.000148935 0.000120499 0.000267340 5 1 0.000067653 -0.000257936 0.000236944 6 6 -0.007899861 0.000882383 0.000426196 7 1 -0.000900272 0.000290633 0.000052254 8 1 -0.000858808 -0.000102808 -0.000155731 9 6 0.002446390 0.000230494 -0.000348636 10 1 0.000170490 0.000230544 0.000010703 11 6 -0.001308407 -0.001398646 -0.000903402 12 1 0.000148041 0.000120173 -0.000267559 13 1 -0.000067175 -0.000258043 -0.000237795 14 6 0.007916467 0.000890743 -0.000401822 15 1 0.000900373 0.000290382 -0.000051798 16 1 0.000844122 -0.000104191 0.000135724 ------------------------------------------------------------------- Cartesian Forces: Max 0.007916467 RMS 0.001780922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000029491 Magnitude of corrector gradient = 0.0122613091 Magnitude of analytic gradient = 0.0123385904 Magnitude of difference = 0.0014162640 Angle between gradients (degrees)= 6.5911 Pt 18 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: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31076 NET REACTION COORDINATE UP TO THIS POINT = 5.65083 # OF POINTS ALONG THE PATH = 18 # 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 -1.466930 -0.018556 -0.287684 2 1 0 -1.931422 0.080502 -1.253478 3 6 0 -0.745579 1.198562 0.236058 4 1 0 -1.226866 2.104858 -0.118370 5 1 0 -0.770465 1.213407 1.320199 6 6 0 -1.472205 -1.182779 0.325602 7 1 0 -1.937511 -2.049569 -0.104170 8 1 0 -1.006952 -1.321138 1.280773 9 6 0 1.466937 -0.018249 0.287676 10 1 0 1.931403 0.080903 1.253469 11 6 0 0.745329 1.198717 -0.236064 12 1 0 1.226420 2.105114 0.118358 13 1 0 0.770211 1.213561 -1.320208 14 6 0 1.472457 -1.182475 -0.325583 15 1 0 1.937940 -2.049168 0.104195 16 1 0 1.007156 -1.320951 -1.280812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076254 0.000000 3 C 1.508651 2.207940 0.000000 4 H 2.143638 2.425466 1.085647 0.000000 5 H 2.141981 3.042221 1.084528 1.752845 0.000000 6 C 1.315889 2.073704 2.491342 3.326539 2.687633 7 H 2.092878 2.420361 3.476609 4.214793 3.746710 8 H 2.090062 3.040011 2.740189 3.707211 2.545860 9 C 2.989752 3.732794 2.525574 3.453844 2.754823 10 H 3.732789 4.605019 3.074170 3.994121 2.930377 11 C 2.525570 3.074171 1.563875 2.173590 2.172510 12 H 3.453835 3.994115 2.173585 2.464680 2.495418 13 H 2.754818 2.930375 2.172512 2.495425 3.057030 14 C 3.161667 3.747331 3.302190 4.258619 3.671450 15 H 3.983729 4.620685 4.215022 5.226994 4.411181 16 H 2.967093 3.255773 3.423583 4.251858 4.043286 6 7 8 9 10 6 C 0.000000 7 H 1.073563 0.000000 8 H 1.071427 1.820609 0.000000 9 C 3.161665 3.983726 2.967135 0.000000 10 H 3.747316 4.620670 3.255825 1.076251 0.000000 11 C 3.302188 4.215019 3.423587 1.508652 2.207938 12 H 4.258611 5.226985 4.251866 2.143640 2.425471 13 H 3.671453 4.411182 4.043280 2.141979 3.042219 14 C 3.015804 3.525444 2.957545 1.315879 2.073683 15 H 3.525442 3.881048 3.253728 2.092878 2.420347 16 H 2.957514 3.253680 3.258580 2.090116 3.040067 11 12 13 14 15 11 C 0.000000 12 H 1.085643 0.000000 13 H 1.084531 1.752845 0.000000 14 C 2.491345 3.326539 2.687641 0.000000 15 H 3.476615 4.214798 3.746720 1.073565 0.000000 16 H 2.740215 3.707246 2.545868 1.071514 1.820687 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): 4.6933917 3.2758590 2.1925430 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 226.2348244949 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) = -231.684101030 A.U. after 10 cycles Convg = 0.6252D-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 -0.001696658 0.001351455 0.000006239 2 1 -0.000010695 0.000132346 0.000066115 3 6 -0.001446001 -0.000978406 0.001570014 4 1 0.000609987 -0.000568343 0.000440169 5 1 0.000430856 -0.000267789 -0.000322363 6 6 -0.007141432 0.000357449 -0.000119424 7 1 -0.001062530 0.000067919 -0.000086905 8 1 -0.000287752 -0.000096257 0.000667515 9 6 0.001694984 0.001361745 0.000001293 10 1 0.000012955 0.000134443 -0.000064291 11 6 0.001444914 -0.000980729 -0.001574232 12 1 -0.000607718 -0.000566766 -0.000439190 13 1 -0.000431043 -0.000267495 0.000324496 14 6 0.007109122 0.000340473 0.000055570 15 1 0.001061703 0.000069258 0.000084921 16 1 0.000319309 -0.000089302 -0.000609926 ------------------------------------------------------------------- Cartesian Forces: Max 0.007141432 RMS 0.001633724 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 -1.466700 -0.017981 -0.287686 2 1 0 -1.930566 0.080350 -1.253620 3 6 0 -0.747806 1.198202 0.236636 4 1 0 -1.223854 2.104700 -0.118827 5 1 0 -0.768556 1.213148 1.319708 6 6 0 -1.472023 -1.182976 0.325655 7 1 0 -1.939417 -2.049485 -0.103771 8 1 0 -1.005728 -1.320834 1.281783 9 6 0 1.466704 -0.017673 0.287687 10 1 0 1.930550 0.080765 1.253620 11 6 0 0.747557 1.198357 -0.236644 12 1 0 1.223419 2.104957 0.118810 13 1 0 0.768298 1.213300 -1.319716 14 6 0 1.472264 -1.182675 -0.325647 15 1 0 1.939838 -2.049084 0.103790 16 1 0 1.006073 -1.320619 -1.281782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076043 0.000000 3 C 1.506925 2.206666 0.000000 4 H 2.143190 2.425941 1.083842 0.000000 5 H 2.141682 3.042288 1.083374 1.752583 0.000000 6 C 1.316597 2.073732 2.490467 3.326856 2.687828 7 H 2.093871 2.420419 3.476102 4.215390 3.747264 8 H 2.091209 3.040873 2.739416 3.707232 2.545339 9 C 2.989300 3.731846 2.526858 3.450916 2.752521 10 H 3.731847 4.603745 3.075145 3.991264 2.927769 11 C 2.526859 3.075145 1.568472 2.172970 2.172797 12 H 3.450920 3.991268 2.172974 2.458783 2.491073 13 H 2.752518 2.927765 2.172794 2.491064 3.054256 14 C 3.161561 3.746414 3.303552 4.256603 3.669937 15 H 3.985364 4.621371 4.217338 5.226129 4.410896 16 H 2.966429 3.253822 3.424346 4.249453 4.041910 6 7 8 9 10 6 C 0.000000 7 H 1.074105 0.000000 8 H 1.072668 1.822764 0.000000 9 C 3.161565 3.985369 2.966374 0.000000 10 H 3.746421 4.621377 3.253767 1.076044 0.000000 11 C 3.303553 4.217341 3.424317 1.506925 2.206665 12 H 4.256607 5.226133 4.249429 2.143190 2.425939 13 H 3.669935 4.410897 4.041881 2.141684 3.042289 14 C 3.015464 3.527061 2.956918 1.316602 2.073739 15 H 3.527061 3.884804 3.254900 2.093873 2.420424 16 H 2.956985 3.254976 3.258713 2.091192 3.040855 11 12 13 14 15 11 C 0.000000 12 H 1.083844 0.000000 13 H 1.083374 1.752583 0.000000 14 C 2.490469 3.326859 2.687832 0.000000 15 H 3.476104 4.215392 3.747268 1.074106 0.000000 16 H 2.739413 3.707219 2.545334 1.072640 1.822741 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): 4.6936366 3.2749265 2.1923562 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 226.2201811058 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) = -231.684106372 A.U. after 9 cycles Convg = 0.2843D-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 -0.002174202 0.000159737 0.000453755 2 1 -0.000136657 0.000204673 -0.000047095 3 6 0.001619369 -0.001480203 0.000791063 4 1 -0.000304507 0.000275587 0.000235653 5 1 -0.000001451 -0.000240332 0.000396559 6 6 -0.006964125 0.000813529 0.000186783 7 1 -0.000678257 0.000342948 0.000068506 8 1 -0.000805094 -0.000076880 -0.000151028 9 6 0.002173423 0.000154908 -0.000455591 10 1 0.000134762 0.000203659 0.000047167 11 6 -0.001617604 -0.001479510 -0.000791122 12 1 0.000303602 0.000275158 -0.000235820 13 1 0.000001836 -0.000240530 -0.000396883 14 6 0.006979769 0.000823680 -0.000167615 15 1 0.000677490 0.000343591 -0.000068219 16 1 0.000791648 -0.000080015 0.000133888 ------------------------------------------------------------------- Cartesian Forces: Max 0.006979769 RMS 0.001600122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000158210 Magnitude of corrector gradient = 0.0109301109 Magnitude of analytic gradient = 0.0110859679 Magnitude of difference = 0.0033898210 Angle between gradients (degrees)= 17.6957 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 -1.466804 -0.018320 -0.287653 2 1 0 -1.930508 0.080429 -1.253737 3 6 0 -0.746269 1.198331 0.236420 4 1 0 -1.226190 2.104722 -0.117735 5 1 0 -0.769701 1.212800 1.320254 6 6 0 -1.472028 -1.182753 0.325444 7 1 0 -1.937564 -2.049396 -0.104505 8 1 0 -1.006985 -1.320823 1.281380 9 6 0 1.466810 -0.018012 0.287651 10 1 0 1.930489 0.080838 1.253736 11 6 0 0.746020 1.198485 -0.236428 12 1 0 1.225749 2.104979 0.117720 13 1 0 0.769449 1.212951 -1.320264 14 6 0 1.472276 -1.182450 -0.325432 15 1 0 1.937988 -2.048993 0.104527 16 1 0 1.007258 -1.320628 -1.281380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076146 0.000000 3 C 1.507999 2.207418 0.000000 4 H 2.143379 2.425763 1.085032 0.000000 5 H 2.141722 3.042231 1.084184 1.752632 0.000000 6 C 1.315987 2.073559 2.490826 3.326310 2.687301 7 H 2.092948 2.420111 3.476081 4.214609 3.746434 8 H 2.090410 3.040266 2.739717 3.706741 2.545007 9 C 2.989493 3.731935 2.525834 3.452910 2.753752 10 H 3.731931 4.603772 3.073883 3.992701 2.928615 11 C 2.525832 3.073885 1.565411 2.173699 2.172758 12 H 3.452907 3.992700 2.173696 2.463218 2.494773 13 H 2.753750 2.928617 2.172758 2.494776 3.056357 14 C 3.161459 3.746406 3.302384 4.257976 3.670418 15 H 3.983723 4.620019 4.215180 5.226353 4.410087 16 H 2.967235 3.254872 3.423993 4.251515 4.042813 6 7 8 9 10 6 C 0.000000 7 H 1.073615 0.000000 8 H 1.071980 1.821393 0.000000 9 C 3.161458 3.983726 2.967234 0.000000 10 H 3.746399 4.620016 3.254869 1.076146 0.000000 11 C 3.302383 4.215181 3.423986 1.507999 2.207417 12 H 4.257973 5.226352 4.251509 2.143380 2.425765 13 H 3.670418 4.410090 4.042806 2.141722 3.042230 14 C 3.015388 3.525253 2.957656 1.315985 2.073554 15 H 3.525249 3.881184 3.253933 2.092947 2.420107 16 H 2.957660 3.253938 3.259588 2.090419 3.040275 11 12 13 14 15 11 C 0.000000 12 H 1.085031 0.000000 13 H 1.084185 1.752632 0.000000 14 C 2.490828 3.326312 2.687305 0.000000 15 H 3.476082 4.214610 3.746437 1.073614 0.000000 16 H 2.739726 3.706750 2.545012 1.071995 1.821404 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): 4.6941301 3.2759258 2.1928348 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 226.2425167420 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) = -231.684107031 A.U. after 8 cycles Convg = 0.8539D-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 -0.001792693 0.001058861 0.000055425 2 1 -0.000074192 0.000166520 0.000004364 3 6 -0.000456753 -0.001107705 0.001379131 4 1 0.000341489 -0.000268157 0.000340334 5 1 0.000319282 -0.000255878 -0.000103882 6 6 -0.007045678 0.000424465 0.000198059 7 1 -0.000976786 0.000073370 -0.000055320 8 1 -0.000488695 -0.000092934 0.000292623 9 6 0.001791512 0.001061217 -0.000053312 10 1 0.000074604 0.000166898 -0.000003979 11 6 0.000456931 -0.001107880 -0.001380318 12 1 -0.000340711 -0.000267844 -0.000340178 13 1 -0.000319275 -0.000255786 0.000104264 14 6 0.007040359 0.000423284 -0.000209486 15 1 0.000977136 0.000073191 0.000055335 16 1 0.000493470 -0.000091622 -0.000283059 ------------------------------------------------------------------- Cartesian Forces: Max 0.007045678 RMS 0.001572076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000075530 Magnitude of corrector gradient = 0.0109179376 Magnitude of analytic gradient = 0.0108916596 Magnitude of difference = 0.0023782986 Angle between gradients (degrees)= 12.5202 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 -1.466634 -0.018040 -0.287707 2 1 0 -1.930172 0.080313 -1.253842 3 6 0 -0.747177 1.198230 0.236582 4 1 0 -1.224532 2.104638 -0.118337 5 1 0 -0.768749 1.212984 1.319896 6 6 0 -1.472023 -1.182926 0.325543 7 1 0 -1.938328 -2.049622 -0.104242 8 1 0 -1.006319 -1.320705 1.281811 9 6 0 1.466640 -0.017732 0.287704 10 1 0 1.930164 0.080724 1.253837 11 6 0 0.746927 1.198384 -0.236590 12 1 0 1.224094 2.104895 0.118322 13 1 0 0.768494 1.213137 -1.319904 14 6 0 1.472269 -1.182623 -0.325531 15 1 0 1.938759 -2.049218 0.104260 16 1 0 1.006585 -1.320507 -1.281800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076085 0.000000 3 C 1.507252 2.206939 0.000000 4 H 2.143143 2.425941 1.084164 0.000000 5 H 2.141693 3.042363 1.083629 1.752512 0.000000 6 C 1.316458 2.073676 2.490626 3.326614 2.687697 7 H 2.093675 2.420386 3.476139 4.215160 3.747089 8 H 2.090983 3.040706 2.739469 3.706886 2.545087 9 C 2.989180 3.731529 2.526294 3.451338 2.752644 10 H 3.731534 4.603330 3.074375 3.991390 2.927543 11 C 2.526292 3.074368 1.567239 2.173000 2.172587 12 H 3.451337 3.991386 2.173002 2.460036 2.492129 13 H 2.752640 2.927533 2.172586 2.492125 3.054776 14 C 3.161461 3.746114 3.303085 4.256965 3.669949 15 H 3.984473 4.620387 4.216359 5.225943 4.410253 16 H 2.966725 3.253862 3.424207 4.250076 4.042178 6 7 8 9 10 6 C 0.000000 7 H 1.073926 0.000000 8 H 1.072526 1.822389 0.000000 9 C 3.161463 3.984471 2.966734 0.000000 10 H 3.746120 4.620387 3.253877 1.076086 0.000000 11 C 3.303085 4.216355 3.424211 1.507253 2.206941 12 H 4.256965 5.225940 4.250080 2.143143 2.425942 13 H 3.669949 4.410251 4.042182 2.141693 3.042364 14 C 3.015419 3.526021 2.957366 1.316458 2.073673 15 H 3.526027 3.882690 3.254357 2.093677 2.420383 16 H 2.957360 3.254346 3.259430 2.090984 3.040707 11 12 13 14 15 11 C 0.000000 12 H 1.084164 0.000000 13 H 1.083629 1.752512 0.000000 14 C 2.490628 3.326616 2.687702 0.000000 15 H 3.476142 4.215163 3.747096 1.073928 0.000000 16 H 2.739470 3.706889 2.545091 1.072531 1.822397 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): 4.6937062 3.2756116 2.1926886 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 226.2324607968 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) = -231.684107890 A.U. after 8 cycles Convg = 0.7214D-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 -0.002062185 0.000343208 0.000337300 2 1 -0.000111623 0.000203569 -0.000027091 3 6 0.000860567 -0.001380538 0.001025459 4 1 -0.000112627 0.000142107 0.000254563 5 1 0.000096186 -0.000250992 0.000243551 6 6 -0.006926752 0.000771116 0.000221068 7 1 -0.000801066 0.000256626 0.000028690 8 1 -0.000729310 -0.000086133 -0.000058703 9 6 0.002062350 0.000343944 -0.000335461 10 1 0.000111348 0.000204145 0.000026747 11 6 -0.000859780 -0.001380734 -0.001025247 12 1 0.000112334 0.000141859 -0.000254618 13 1 -0.000095992 -0.000251068 -0.000243760 14 6 0.006925021 0.000771272 -0.000225412 15 1 0.000800277 0.000257797 -0.000029364 16 1 0.000731251 -0.000086177 0.000062278 ------------------------------------------------------------------- Cartesian Forces: Max 0.006926752 RMS 0.001558985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000032967 Magnitude of corrector gradient = 0.0107641945 Magnitude of analytic gradient = 0.0108009681 Magnitude of difference = 0.0015515937 Angle between gradients (degrees)= 8.2496 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 = 0.31262 NET REACTION COORDINATE UP TO THIS POINT = 5.96345 # 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 -1.474623 -0.016115 -0.286946 2 1 0 -1.935338 0.089832 -1.253810 3 6 0 -0.743410 1.193602 0.240828 4 1 0 -1.223970 2.103645 -0.103573 5 1 0 -0.761233 1.200458 1.324887 6 6 0 -1.499566 -1.180298 0.326305 7 1 0 -1.977114 -2.039863 -0.104985 8 1 0 -1.037323 -1.325572 1.282971 9 6 0 1.474625 -0.015805 0.286949 10 1 0 1.935295 0.090250 1.253824 11 6 0 0.743162 1.193754 -0.240838 12 1 0 1.223529 2.103901 0.103558 13 1 0 0.760986 1.200605 -1.324897 14 6 0 1.499815 -1.179992 -0.326300 15 1 0 1.977521 -2.039452 0.105016 16 1 0 1.037690 -1.325367 -1.282959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076249 0.000000 3 C 1.508851 2.207475 0.000000 4 H 2.142390 2.425805 1.085231 0.000000 5 H 2.141724 3.043303 1.084228 1.752247 0.000000 6 C 1.316063 2.073619 2.492886 3.323407 2.685201 7 H 2.093123 2.420155 3.478061 4.211400 3.744674 8 H 2.090585 3.040569 2.742022 3.703629 2.541419 9 C 3.004566 3.743387 2.526752 3.453548 2.748759 10 H 3.743371 4.611945 3.069041 3.984626 2.916998 11 C 2.526753 3.069059 1.562658 2.171717 2.171346 12 H 3.453546 3.984641 2.171713 2.456248 2.499427 13 H 2.748763 2.917025 2.171348 2.499433 3.055898 14 C 3.194282 3.777964 3.314762 4.272105 3.674956 15 H 4.020550 4.657331 4.227830 5.240067 4.414281 16 H 3.002982 3.292801 3.440851 4.273662 4.051763 6 7 8 9 10 6 C 0.000000 7 H 1.073739 0.000000 8 H 1.072372 1.822043 0.000000 9 C 3.194276 4.020563 3.002903 0.000000 10 H 3.777943 4.657327 3.292698 1.076249 0.000000 11 C 3.314755 4.227841 3.440802 1.508850 2.207468 12 H 4.272098 5.240075 4.273610 2.142390 2.425801 13 H 3.674951 4.414296 4.051723 2.141724 3.043303 14 C 3.069557 3.588509 3.007992 1.316069 2.073632 15 H 3.588487 3.960207 3.314586 2.093119 2.420160 16 H 3.008063 3.314691 3.299951 2.090568 3.040549 11 12 13 14 15 11 C 0.000000 12 H 1.085232 0.000000 13 H 1.084228 1.752248 0.000000 14 C 2.492889 3.323411 2.685201 0.000000 15 H 3.478056 4.211398 3.744673 1.073736 0.000000 16 H 2.742031 3.703626 2.541429 1.072329 1.821997 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): 4.7148974 3.2148053 2.1707623 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 225.7636880709 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) = -231.685132773 A.U. after 10 cycles Convg = 0.5524D-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 -0.001421574 0.000989436 0.000203404 2 1 0.000000419 0.000143918 0.000022785 3 6 -0.001271357 -0.001171857 0.001482752 4 1 0.000399703 -0.000282813 0.000334784 5 1 0.000351401 -0.000247953 -0.000088201 6 6 -0.006024359 0.000437262 0.000048500 7 1 -0.000856907 0.000180773 -0.000015081 8 1 -0.000523989 -0.000050570 0.000183586 9 6 0.001418948 0.000983784 -0.000207218 10 1 -0.000001332 0.000141778 -0.000023011 11 6 0.001272708 -0.001169621 -0.001483955 12 1 -0.000399189 -0.000282951 -0.000335130 13 1 -0.000351600 -0.000247889 0.000088275 14 6 0.006041707 0.000450797 -0.000017539 15 1 0.000859085 0.000178788 0.000016923 16 1 0.000506335 -0.000052879 -0.000210873 ------------------------------------------------------------------- Cartesian Forces: Max 0.006041707 RMS 0.001391332 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 -1.474422 -0.015702 -0.286870 2 1 0 -1.934444 0.089830 -1.253972 3 6 0 -0.745654 1.193216 0.241474 4 1 0 -1.221978 2.103709 -0.103855 5 1 0 -0.760052 1.200201 1.324878 6 6 0 -1.499266 -1.180373 0.326296 7 1 0 -1.978604 -2.039536 -0.104577 8 1 0 -1.037716 -1.325123 1.283565 9 6 0 1.474426 -0.015394 0.286866 10 1 0 1.934425 0.090229 1.253968 11 6 0 0.745407 1.193371 -0.241484 12 1 0 1.221543 2.103965 0.103841 13 1 0 0.759803 1.200353 -1.324887 14 6 0 1.499518 -1.180062 -0.326280 15 1 0 1.979043 -2.039125 0.104594 16 1 0 1.037912 -1.324921 -1.283560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076124 0.000000 3 C 1.507227 2.206138 0.000000 4 H 2.142225 2.426126 1.084037 0.000000 5 H 2.141606 3.043450 1.083522 1.752422 0.000000 6 C 1.316453 2.073654 2.491797 3.323720 2.685281 7 H 2.093641 2.420177 3.477155 4.211765 3.744877 8 H 2.090828 3.040609 2.741038 3.703482 2.540879 9 C 3.004143 3.742412 2.528152 3.451646 2.747368 10 H 3.742411 4.610631 3.069943 3.982546 2.915008 11 C 2.528153 3.069940 1.567326 2.172156 2.172543 12 H 3.451647 3.982543 2.172158 2.452332 2.496886 13 H 2.747367 2.915006 2.172542 2.496884 3.054703 14 C 3.193995 3.776947 3.315960 4.270734 3.673912 15 H 4.021679 4.657632 4.229745 5.239568 4.414178 16 H 3.003209 3.292005 3.442071 4.272507 4.051279 6 7 8 9 10 6 C 0.000000 7 H 1.074047 0.000000 8 H 1.072542 1.822798 0.000000 9 C 3.193991 4.021666 3.003275 0.000000 10 H 3.776935 4.657611 3.292069 1.076124 0.000000 11 C 3.315960 4.229736 3.442109 1.507228 2.206143 12 H 4.270733 5.239559 4.272546 2.142226 2.426135 13 H 3.673915 4.414172 4.051312 2.141605 3.043454 14 C 3.068967 3.589594 3.008355 1.316445 2.073636 15 H 3.589601 3.963171 3.316716 2.093645 2.420165 16 H 3.008289 3.316632 3.301267 2.090848 3.040631 11 12 13 14 15 11 C 0.000000 12 H 1.084037 0.000000 13 H 1.083521 1.752422 0.000000 14 C 2.491798 3.323719 2.685288 0.000000 15 H 3.477163 4.211770 3.744888 1.074052 0.000000 16 H 2.741036 3.703493 2.540878 1.072590 1.822851 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): 4.7156124 3.2138353 2.1706160 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 225.7527678335 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) = -231.685135338 A.U. after 8 cycles Convg = 0.8986D-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 -0.001846954 0.000219356 0.000388585 2 1 -0.000076410 0.000166298 -0.000045467 3 6 0.001534221 -0.001335316 0.000824158 4 1 -0.000245792 0.000237780 0.000230070 5 1 0.000038102 -0.000232534 0.000326933 6 6 -0.006243405 0.000724482 -0.000050062 7 1 -0.000565129 0.000312828 0.000029097 8 1 -0.000594843 -0.000093249 0.000056176 9 6 0.001848768 0.000226088 -0.000381719 10 1 0.000077964 0.000169224 0.000045037 11 6 -0.001534637 -0.001336937 -0.000822967 12 1 0.000245486 0.000237262 -0.000230041 13 1 -0.000037849 -0.000232658 -0.000327352 14 6 0.006222420 0.000711863 0.000015073 15 1 0.000562966 0.000315874 -0.000031694 16 1 0.000615091 -0.000090361 -0.000025825 ------------------------------------------------------------------- Cartesian Forces: Max 0.006243405 RMS 0.001428282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000112838 Magnitude of corrector gradient = 0.0095337040 Magnitude of analytic gradient = 0.0098954261 Magnitude of difference = 0.0029610617 Angle between gradients (degrees)= 17.4032 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 -1.474452 -0.015999 -0.286842 2 1 0 -1.934324 0.089767 -1.254059 3 6 0 -0.743972 1.193382 0.241180 4 1 0 -1.223749 2.103733 -0.103025 5 1 0 -0.760805 1.199956 1.325201 6 6 0 -1.499413 -1.180202 0.326172 7 1 0 -1.976922 -2.039500 -0.105260 8 1 0 -1.037784 -1.325350 1.283261 9 6 0 1.474455 -0.015688 0.286847 10 1 0 1.934293 0.090193 1.254070 11 6 0 0.743724 1.193534 -0.241189 12 1 0 1.223310 2.103989 0.103008 13 1 0 0.760554 1.200100 -1.325211 14 6 0 1.499660 -1.179895 -0.326168 15 1 0 1.977327 -2.039087 0.105288 16 1 0 1.038177 -1.325142 -1.283251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076187 0.000000 3 C 1.508313 2.206953 0.000000 4 H 2.142406 2.426078 1.085082 0.000000 5 H 2.141616 3.043395 1.084172 1.752416 0.000000 6 C 1.315970 2.073427 2.492351 3.323316 2.684912 7 H 2.092846 2.419780 3.477314 4.211135 3.744226 8 H 2.090527 3.040450 2.741581 3.703375 2.540796 9 C 3.004192 3.742364 2.526926 3.453151 2.748154 10 H 3.742356 4.610522 3.068564 3.983627 2.915508 11 C 2.526927 3.068575 1.563944 2.172212 2.171918 12 H 3.453151 3.983638 2.172211 2.455718 2.499549 13 H 2.748156 2.915522 2.171917 2.499550 3.056013 14 C 3.193985 3.776939 3.314847 4.271880 3.674290 15 H 4.020128 4.656271 4.227623 5.239584 4.413270 16 H 3.003330 3.292200 3.441352 4.273924 4.051725 6 7 8 9 10 6 C 0.000000 7 H 1.073564 0.000000 8 H 1.072469 1.822081 0.000000 9 C 3.193983 4.020144 3.003231 0.000000 10 H 3.776935 4.656283 3.292090 1.076189 0.000000 11 C 3.314843 4.227635 3.441292 1.508313 2.206947 12 H 4.271877 5.239596 4.273864 2.142406 2.426071 13 H 3.674283 4.413283 4.051672 2.141618 3.043395 14 C 3.069199 3.588083 3.008328 1.315979 2.073447 15 H 3.588062 3.959850 3.314805 2.092842 2.419790 16 H 3.008423 3.314934 3.300999 2.090506 3.040427 11 12 13 14 15 11 C 0.000000 12 H 1.085082 0.000000 13 H 1.084173 1.752417 0.000000 14 C 2.492353 3.323319 2.684910 0.000000 15 H 3.477306 4.211131 3.744222 1.073561 0.000000 16 H 2.741591 3.703367 2.540804 1.072414 1.822022 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): 4.7157834 3.2149699 2.1710987 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 225.7749608999 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) = -231.685136006 A.U. after 8 cycles Convg = 0.7596D-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 -0.001497145 0.000963175 0.000105977 2 1 -0.000047108 0.000158474 -0.000011440 3 6 -0.000568511 -0.001071294 0.001382568 4 1 0.000304049 -0.000237918 0.000323322 5 1 0.000298969 -0.000238727 -0.000066097 6 6 -0.006008986 0.000428439 0.000244691 7 1 -0.000868816 0.000055683 -0.000067632 8 1 -0.000555173 -0.000059356 0.000118540 9 6 0.001494765 0.000955931 -0.000112652 10 1 0.000044763 0.000155244 0.000011019 11 6 0.000570274 -0.001069395 -0.001383463 12 1 -0.000304028 -0.000237851 -0.000323600 13 1 -0.000298935 -0.000238759 0.000066154 14 6 0.006033054 0.000445186 -0.000204004 15 1 0.000871170 0.000053466 0.000069816 16 1 0.000531658 -0.000062298 -0.000153198 ------------------------------------------------------------------- Cartesian Forces: Max 0.006033054 RMS 0.001362616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000066003 Magnitude of corrector gradient = 0.0095693420 Magnitude of analytic gradient = 0.0094404833 Magnitude of difference = 0.0022643033 Angle between gradients (degrees)= 13.6598 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 -1.474297 -0.015716 -0.286876 2 1 0 -1.934082 0.089739 -1.254135 3 6 0 -0.745037 1.193231 0.241370 4 1 0 -1.222225 2.103651 -0.103637 5 1 0 -0.759969 1.200167 1.324930 6 6 0 -1.499291 -1.180356 0.326256 7 1 0 -1.978054 -2.039604 -0.104877 8 1 0 -1.037904 -1.325129 1.283631 9 6 0 1.474302 -0.015408 0.286872 10 1 0 1.934056 0.090138 1.254133 11 6 0 0.744790 1.193385 -0.241380 12 1 0 1.221786 2.103907 0.103622 13 1 0 0.759723 1.200318 -1.324940 14 6 0 1.499546 -1.180044 -0.326240 15 1 0 1.978494 -2.039193 0.104895 16 1 0 1.038102 -1.324928 -1.283630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076156 0.000000 3 C 1.507454 2.206367 0.000000 4 H 2.142156 2.426155 1.084252 0.000000 5 H 2.141625 3.043545 1.083685 1.752360 0.000000 6 C 1.316412 2.073600 2.491991 3.323594 2.685300 7 H 2.093565 2.420088 3.477275 4.211631 3.744889 8 H 2.090812 3.040599 2.741207 3.703379 2.540881 9 C 3.003901 3.742036 2.527517 3.451690 2.747208 10 H 3.742030 4.610195 3.069209 3.982447 2.914610 11 C 2.527517 3.069212 1.566088 2.171797 2.172021 12 H 3.451688 3.982446 2.171796 2.452783 2.497137 13 H 2.747210 2.914616 2.172023 2.497141 3.054715 14 C 3.193893 3.776657 3.315535 4.270860 3.673851 15 H 4.021157 4.656991 4.229044 5.239393 4.413742 16 H 3.003282 3.291812 3.441851 4.272776 4.051389 6 7 8 9 10 6 C 0.000000 7 H 1.073963 0.000000 8 H 1.072569 1.822721 0.000000 9 C 3.193886 4.021143 3.003344 0.000000 10 H 3.776637 4.656964 3.291868 1.076155 0.000000 11 C 3.315533 4.229034 3.441885 1.507454 2.206370 12 H 4.270855 5.239382 4.272810 2.142158 2.426164 13 H 3.673854 4.413736 4.051418 2.141623 3.043547 14 C 3.069002 3.589087 3.008552 1.316405 2.073582 15 H 3.589093 3.962104 3.316317 2.093569 2.420077 16 H 3.008487 3.316235 3.301610 2.090835 3.040623 11 12 13 14 15 11 C 0.000000 12 H 1.084251 0.000000 13 H 1.083685 1.752360 0.000000 14 C 2.491992 3.323593 2.685305 0.000000 15 H 3.477282 4.211637 3.744898 1.073967 0.000000 16 H 2.741208 3.703393 2.540879 1.072622 1.822776 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): 4.7156153 3.2145451 2.1709435 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 225.7651523397 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) = -231.685136906 A.U. after 8 cycles Convg = 0.4541D-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 -0.001781139 0.000262465 0.000338445 2 1 -0.000064794 0.000178339 -0.000026409 3 6 0.000881968 -0.001268829 0.001033253 4 1 -0.000130633 0.000150078 0.000247401 5 1 0.000083513 -0.000242277 0.000233664 6 6 -0.006176164 0.000734128 0.000007651 7 1 -0.000632069 0.000275331 0.000018580 8 1 -0.000598020 -0.000089902 0.000039997 9 6 0.001782055 0.000269306 -0.000332377 10 1 0.000067176 0.000181150 0.000026964 11 6 -0.000882913 -0.001270663 -0.001033313 12 1 0.000131124 0.000150100 -0.000247155 13 1 -0.000083549 -0.000242239 -0.000233452 14 6 0.006153436 0.000721377 -0.000045583 15 1 0.000630123 0.000278008 -0.000021002 16 1 0.000619886 -0.000086371 -0.000006663 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176164 RMS 0.001391413 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000036121 Magnitude of corrector gradient = 0.0094495945 Magnitude of analytic gradient = 0.0096399907 Magnitude of difference = 0.0016466185 Angle between gradients (degrees)= 9.8306 Pt 20 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: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31340 NET REACTION COORDINATE UP TO THIS POINT = 6.27684 # OF POINTS ALONG THE PATH = 20 # 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 -1.481943 -0.013691 -0.285951 2 1 0 -1.937642 0.099341 -1.254474 3 6 0 -0.741173 1.188425 0.246282 4 1 0 -1.221490 2.102746 -0.087380 5 1 0 -0.751428 1.186634 1.330506 6 6 0 -1.526852 -1.177581 0.326747 7 1 0 -2.015098 -2.029643 -0.106852 8 1 0 -1.068818 -1.330074 1.284953 9 6 0 1.481926 -0.013383 0.285982 10 1 0 1.937523 0.099776 1.254540 11 6 0 0.740926 1.188565 -0.246294 12 1 0 1.221054 2.102999 0.087345 13 1 0 0.751183 1.186746 -1.330520 14 6 0 1.527112 -1.177269 -0.326767 15 1 0 2.015454 -2.029223 0.106902 16 1 0 1.069444 -1.329847 -1.284984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076325 0.000000 3 C 1.509004 2.206788 0.000000 4 H 2.141628 2.426647 1.085366 0.000000 5 H 2.141813 3.044903 1.084274 1.752319 0.000000 6 C 1.316077 2.073534 2.494344 3.320436 2.682970 7 H 2.092939 2.419836 3.479015 4.207948 3.742632 8 H 2.090760 3.040851 2.743907 3.700116 2.537052 9 C 3.018547 3.752221 2.527466 3.453384 2.742069 10 H 3.752164 4.616499 3.062214 3.973915 2.901291 11 C 2.527477 3.062281 1.561809 2.170727 2.171041 12 H 3.453392 3.973976 2.170724 2.448786 2.505167 13 H 2.742084 2.901382 2.171044 2.505173 3.055961 14 C 3.226452 3.807216 3.327162 4.286096 3.677817 15 H 4.055674 4.691599 4.239301 5.252497 4.415267 16 H 3.039722 3.329576 3.459017 4.297130 4.060670 6 7 8 9 10 6 C 0.000000 7 H 1.073500 0.000000 8 H 1.072943 1.822626 0.000000 9 C 3.226416 4.055712 3.039394 0.000000 10 H 3.807142 4.691591 3.329187 1.076326 0.000000 11 C 3.327137 4.239337 3.458820 1.508999 2.206764 12 H 4.286083 5.252535 4.296949 2.141631 2.426638 13 H 3.677774 4.415295 4.060479 2.141815 3.044904 14 C 3.123103 3.649953 3.059387 1.316106 2.073599 15 H 3.649871 4.036216 3.374811 2.092925 2.419873 16 H 3.059675 3.375219 3.343163 2.090731 3.040817 11 12 13 14 15 11 C 0.000000 12 H 1.085369 0.000000 13 H 1.084276 1.752323 0.000000 14 C 2.494341 3.320440 2.682937 0.000000 15 H 3.478984 4.207934 3.742595 1.073486 0.000000 16 H 2.743939 3.700095 2.537046 1.072809 1.822473 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): 4.7375872 3.1559285 2.1496962 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 225.3130962047 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) = -231.686038647 A.U. after 10 cycles Convg = 0.4561D-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 -0.001243420 0.000875869 0.000248976 2 1 0.000023319 0.000129237 0.000031468 3 6 -0.001189289 -0.001068860 0.001393756 4 1 0.000366103 -0.000324942 0.000342144 5 1 0.000323688 -0.000226654 -0.000108827 6 6 -0.004913541 0.000553604 0.000206779 7 1 -0.000838675 0.000059483 -0.000074809 8 1 -0.000658246 0.000000154 -0.000033783 9 6 0.001237143 0.000848964 -0.000276771 10 1 -0.000027909 0.000118950 -0.000030999 11 6 0.001192559 -0.001060759 -0.001396907 12 1 -0.000366578 -0.000326437 -0.000343133 13 1 -0.000324059 -0.000226553 0.000109951 14 6 0.004971008 0.000602497 -0.000099301 15 1 0.000847032 0.000050685 0.000081079 16 1 0.000600866 -0.000005237 -0.000049623 ------------------------------------------------------------------- Cartesian Forces: Max 0.004971008 RMS 0.001177923 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 -1.481847 -0.013292 -0.285846 2 1 0 -1.936911 0.099347 -1.254568 3 6 0 -0.743333 1.187966 0.246821 4 1 0 -1.219704 2.102626 -0.087688 5 1 0 -0.750275 1.186429 1.330413 6 6 0 -1.526284 -1.177593 0.326698 7 1 0 -2.017245 -2.029211 -0.106347 8 1 0 -1.070581 -1.329410 1.285539 9 6 0 1.481844 -0.012991 0.285839 10 1 0 1.936850 0.099709 1.254579 11 6 0 0.743088 1.188119 -0.246832 12 1 0 1.219275 2.102877 0.087670 13 1 0 0.750026 1.186573 -1.330421 14 6 0 1.526553 -1.177265 -0.326675 15 1 0 2.017704 -2.028794 0.106366 16 1 0 1.070714 -1.329186 -1.285577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076194 0.000000 3 C 1.507369 2.205423 0.000000 4 H 2.141283 2.426751 1.084171 0.000000 5 H 2.141687 3.044993 1.083615 1.752368 0.000000 6 C 1.316351 2.073546 2.493043 3.320473 2.682953 7 H 2.093514 2.419840 3.478190 4.208146 3.742971 8 H 2.090587 3.040398 2.742846 3.699575 2.536543 9 C 3.018325 3.751448 2.528880 3.451625 2.740821 10 H 3.751422 4.615393 3.063211 3.972051 2.899544 11 C 2.528883 3.063226 1.566251 2.171221 2.172059 12 H 3.451629 3.972058 2.171225 2.445275 2.502681 13 H 2.740816 2.899560 2.172054 2.502673 3.054659 14 C 3.225984 3.806089 3.328003 4.284475 3.676539 15 H 4.057454 4.692558 4.241533 5.252342 4.415615 16 H 3.040823 3.329787 3.460501 4.296311 4.060508 6 7 8 9 10 6 C 0.000000 7 H 1.074162 0.000000 8 H 1.072422 1.822976 0.000000 9 C 3.225958 4.057410 3.040926 0.000000 10 H 3.806017 4.692471 3.329862 1.076192 0.000000 11 C 3.328000 4.241508 3.460565 1.507370 2.205434 12 H 4.284473 5.252318 4.296384 2.141286 2.426782 13 H 3.676536 4.415588 4.060545 2.141683 3.045004 14 C 3.121973 3.651419 3.060635 1.316324 2.073493 15 H 3.651430 4.040551 3.378919 2.093519 2.419805 16 H 3.060525 3.378774 3.346010 2.090633 3.040448 11 12 13 14 15 11 C 0.000000 12 H 1.084171 0.000000 13 H 1.083612 1.752367 0.000000 14 C 2.493038 3.320457 2.682952 0.000000 15 H 3.478207 4.208152 3.742987 1.074176 0.000000 16 H 2.742837 3.699585 2.536513 1.072549 1.823114 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): 4.7389453 3.1550931 2.1496662 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 225.3108577361 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) = -231.686040065 A.U. after 8 cycles Convg = 0.8096D-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 -0.001555997 0.000202686 0.000350880 2 1 -0.000043640 0.000140015 -0.000041439 3 6 0.001510718 -0.001189162 0.000833028 4 1 -0.000239790 0.000219022 0.000228714 5 1 0.000014018 -0.000225940 0.000288283 6 6 -0.005714097 0.000593958 -0.000306263 7 1 -0.000379331 0.000367668 0.000041714 8 1 -0.000405593 -0.000107762 0.000248143 9 6 0.001558450 0.000229239 -0.000329714 10 1 0.000047997 0.000147636 0.000042278 11 6 -0.001512826 -0.001194293 -0.000829701 12 1 0.000239750 0.000218838 -0.000228127 13 1 -0.000013187 -0.000225998 -0.000290256 14 6 0.005665097 0.000547700 0.000209119 15 1 0.000372578 0.000376331 -0.000048938 16 1 0.000455853 -0.000099938 -0.000167722 ------------------------------------------------------------------- Cartesian Forces: Max 0.005714097 RMS 0.001300521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000115775 Magnitude of corrector gradient = 0.0082999679 Magnitude of analytic gradient = 0.0090102708 Magnitude of difference = 0.0028998960 Angle between gradients (degrees)= 18.7109 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 -1.481803 -0.013611 -0.285851 2 1 0 -1.936767 0.099229 -1.254656 3 6 0 -0.741632 1.188226 0.246568 4 1 0 -1.221522 2.102683 -0.086796 5 1 0 -0.751213 1.186137 1.330733 6 6 0 -1.526652 -1.177463 0.326636 7 1 0 -2.014877 -2.029299 -0.107141 8 1 0 -1.069548 -1.329787 1.285274 9 6 0 1.481790 -0.013300 0.285876 10 1 0 1.936672 0.099657 1.254709 11 6 0 0.741383 1.188374 -0.246576 12 1 0 1.221083 2.102936 0.086770 13 1 0 0.750967 1.186264 -1.330744 14 6 0 1.526912 -1.177150 -0.326651 15 1 0 2.015249 -2.028881 0.107175 16 1 0 1.070123 -1.329543 -1.285300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076247 0.000000 3 C 1.508554 2.206340 0.000000 4 H 2.141511 2.426788 1.085198 0.000000 5 H 2.141612 3.044855 1.084209 1.752322 0.000000 6 C 1.315943 2.073312 2.493824 3.320149 2.682559 7 H 2.092630 2.419405 3.478323 4.207505 3.742106 8 H 2.090624 3.040625 2.743508 3.699665 2.536391 9 C 3.018237 3.751324 2.527610 3.453138 2.741656 10 H 3.751284 4.615241 3.061804 3.973152 2.900164 11 C 2.527621 3.061854 1.562858 2.171287 2.171578 12 H 3.453145 3.973196 2.171285 2.448763 2.505576 13 H 2.741671 2.900233 2.171582 2.505582 3.056142 14 C 3.226120 3.806233 3.327142 4.285874 3.677214 15 H 4.055263 4.690615 4.239057 5.252060 4.414380 16 H 3.040214 3.329222 3.459514 4.297467 4.060732 6 7 8 9 10 6 C 0.000000 7 H 1.073382 0.000000 8 H 1.072910 1.822576 0.000000 9 C 3.226091 4.055292 3.039944 0.000000 10 H 3.806176 4.690611 3.328904 1.076250 0.000000 11 C 3.327122 4.239083 3.459360 1.508551 2.206327 12 H 4.285861 5.252085 4.297324 2.141510 2.426783 13 H 3.677182 4.414401 4.060583 2.141614 3.044861 14 C 3.122665 3.649467 3.059935 1.315968 2.073364 15 H 3.649403 4.035821 3.375296 2.092625 2.419438 16 H 3.060181 3.375640 3.344555 2.090588 3.040586 11 12 13 14 15 11 C 0.000000 12 H 1.085199 0.000000 13 H 1.084212 1.752325 0.000000 14 C 2.493826 3.320153 2.682539 0.000000 15 H 3.478305 4.207497 3.742082 1.073371 0.000000 16 H 2.743524 3.699633 2.536377 1.072794 1.822450 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): 4.7385781 3.1561312 2.1500471 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 225.3266112504 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) = -231.686040868 A.U. after 8 cycles Convg = 0.6105D-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 -0.001266829 0.000901968 0.000143093 2 1 -0.000017762 0.000142359 -0.000017793 3 6 -0.000630999 -0.001000825 0.001320468 4 1 0.000302791 -0.000249065 0.000309949 5 1 0.000303514 -0.000218502 -0.000072751 6 6 -0.004997149 0.000478130 0.000327217 7 1 -0.000837954 -0.000035683 -0.000108264 8 1 -0.000624026 -0.000019804 -0.000023851 9 6 0.001263636 0.000877391 -0.000163295 10 1 0.000012575 0.000134692 0.000016956 11 6 0.000633624 -0.000997220 -0.001323512 12 1 -0.000302800 -0.000248682 -0.000310287 13 1 -0.000303746 -0.000218426 0.000074042 14 6 0.005045812 0.000522664 -0.000237827 15 1 0.000844431 -0.000042298 0.000113797 16 1 0.000574880 -0.000026701 -0.000047941 ------------------------------------------------------------------- Cartesian Forces: Max 0.005045812 RMS 0.001165626 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000073501 Magnitude of corrector gradient = 0.0084243223 Magnitude of analytic gradient = 0.0080756954 Magnitude of difference = 0.0022953285 Angle between gradients (degrees)= 15.8096 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 -1.481684 -0.013298 -0.285865 2 1 0 -1.936503 0.099236 -1.254738 3 6 0 -0.742796 1.187999 0.246725 4 1 0 -1.219853 2.102555 -0.087520 5 1 0 -0.750225 1.186402 1.330418 6 6 0 -1.526339 -1.177597 0.326693 7 1 0 -2.016689 -2.029318 -0.106596 8 1 0 -1.070588 -1.329408 1.285672 9 6 0 1.481679 -0.012995 0.285864 10 1 0 1.936423 0.099605 1.254761 11 6 0 0.742551 1.188150 -0.246735 12 1 0 1.219419 2.102807 0.087502 13 1 0 0.749983 1.186542 -1.330427 14 6 0 1.526610 -1.177271 -0.326677 15 1 0 2.017135 -2.028900 0.106617 16 1 0 1.070775 -1.329186 -1.285713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076215 0.000000 3 C 1.507554 2.205613 0.000000 4 H 2.141198 2.426782 1.084305 0.000000 5 H 2.141654 3.045032 1.083720 1.752266 0.000000 6 C 1.316364 2.073514 2.493266 3.320377 2.682966 7 H 2.093491 2.419794 3.478328 4.208050 3.742966 8 H 2.090664 3.040480 2.743026 3.699501 2.536520 9 C 3.018012 3.751003 2.528282 3.451557 2.740628 10 H 3.750964 4.614883 3.062508 3.971852 2.899126 11 C 2.528286 3.062537 1.565171 2.170833 2.171588 12 H 3.451559 3.971869 2.170832 2.445543 2.502825 13 H 2.740631 2.899167 2.171589 2.502829 3.054623 14 C 3.225885 3.805774 3.327686 4.284567 3.676532 15 H 4.056899 4.691855 4.240907 5.252115 4.415217 16 H 3.040774 3.329425 3.460293 4.296451 4.060587 6 7 8 9 10 6 C 0.000000 7 H 1.074063 0.000000 8 H 1.072565 1.823018 0.000000 9 C 3.225855 4.056867 3.040827 0.000000 10 H 3.805690 4.691770 3.329437 1.076212 0.000000 11 C 3.327677 4.240890 3.460324 1.507555 2.205618 12 H 4.284559 5.252097 4.296492 2.141202 2.426810 13 H 3.676525 4.415200 4.060598 2.141650 3.045040 14 C 3.122081 3.650943 3.060760 1.316345 2.073477 15 H 3.650939 4.039456 3.378387 2.093494 2.419769 16 H 3.060692 3.378304 3.346260 2.090707 3.040526 11 12 13 14 15 11 C 0.000000 12 H 1.084304 0.000000 13 H 1.083719 1.752266 0.000000 14 C 2.493261 3.320365 2.682960 0.000000 15 H 3.478337 4.208054 3.742972 1.074072 0.000000 16 H 2.743025 3.699513 2.536493 1.072666 1.823123 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): 4.7388028 3.1557442 2.1499587 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 225.3211197822 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) = -231.686041522 A.U. after 8 cycles Convg = 0.4848D-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 -0.001522833 0.000181174 0.000336646 2 1 -0.000036891 0.000152712 -0.000029946 3 6 0.000959804 -0.001166753 0.001000293 4 1 -0.000162632 0.000171226 0.000233068 5 1 0.000054806 -0.000230776 0.000232282 6 6 -0.005574678 0.000662552 -0.000206420 7 1 -0.000450924 0.000325895 0.000029902 8 1 -0.000460158 -0.000096262 0.000160511 9 6 0.001523122 0.000200052 -0.000322744 10 1 0.000041260 0.000158079 0.000031262 11 6 -0.000961578 -0.001169925 -0.000999363 12 1 0.000163322 0.000171057 -0.000232541 13 1 -0.000054632 -0.000230660 -0.000232795 14 6 0.005535504 0.000629204 0.000131514 15 1 0.000446637 0.000331441 -0.000035062 16 1 0.000499872 -0.000089017 -0.000096609 ------------------------------------------------------------------- Cartesian Forces: Max 0.005574678 RMS 0.001256209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000049208 Magnitude of corrector gradient = 0.0082446412 Magnitude of analytic gradient = 0.0087032713 Magnitude of difference = 0.0018446245 Angle between gradients (degrees)= 12.1075 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 -1.481778 -0.013587 -0.285830 2 1 0 -1.936592 0.099105 -1.254734 3 6 0 -0.742002 1.188178 0.246628 4 1 0 -1.221367 2.102628 -0.086933 5 1 0 -0.751114 1.186231 1.330692 6 6 0 -1.526606 -1.177448 0.326663 7 1 0 -2.014911 -2.029371 -0.107068 8 1 0 -1.069768 -1.329552 1.285466 9 6 0 1.481766 -0.013277 0.285850 10 1 0 1.936506 0.099524 1.254780 11 6 0 0.741754 1.188326 -0.246638 12 1 0 1.220935 2.102881 0.086908 13 1 0 0.750864 1.186361 -1.330701 14 6 0 1.526865 -1.177133 -0.326673 15 1 0 2.015295 -2.028953 0.107100 16 1 0 1.070292 -1.329309 -1.285492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076257 0.000000 3 C 1.508316 2.206176 0.000000 4 H 2.141434 2.426810 1.085022 0.000000 5 H 2.141629 3.044934 1.084103 1.752307 0.000000 6 C 1.315952 2.073281 2.493631 3.320111 2.682619 7 H 2.092743 2.419438 3.478221 4.207557 3.742250 8 H 2.090571 3.040569 2.743279 3.699503 2.536287 9 C 3.018181 3.751160 2.527881 3.452963 2.741582 10 H 3.751125 4.615034 3.062016 3.973007 2.900000 11 C 2.527890 3.062058 1.563600 2.171474 2.171780 12 H 3.452973 3.973045 2.171477 2.448481 2.505239 13 H 2.741591 2.900054 2.171778 2.505235 3.055970 14 C 3.226057 3.805997 3.327330 4.285684 3.677164 15 H 4.055319 4.690483 4.239350 5.252009 4.414477 16 H 3.040314 3.329063 3.459702 4.297259 4.060773 6 7 8 9 10 6 C 0.000000 7 H 1.073469 0.000000 8 H 1.072912 1.822688 0.000000 9 C 3.226030 4.055339 3.040089 0.000000 10 H 3.805944 4.690471 3.328796 1.076261 0.000000 11 C 3.327314 4.239370 3.459576 1.508314 2.206167 12 H 4.285677 5.252031 4.297145 2.141433 2.426810 13 H 3.677135 4.414491 4.060646 2.141632 3.044942 14 C 3.122585 3.649482 3.060184 1.315970 2.073319 15 H 3.649429 4.035893 3.375696 2.092738 2.419461 16 H 3.060390 3.375982 3.345098 2.090541 3.040537 11 12 13 14 15 11 C 0.000000 12 H 1.085024 0.000000 13 H 1.084103 1.752309 0.000000 14 C 2.493632 3.320110 2.682602 0.000000 15 H 3.478206 4.207549 3.742232 1.073462 0.000000 16 H 2.743290 3.699473 2.536271 1.072823 1.822592 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): 4.7387083 3.1559571 2.1500202 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 225.3248028029 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) = -231.686041592 A.U. after 8 cycles Convg = 0.4586D-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 -0.001331458 0.000831491 0.000114747 2 1 -0.000014925 0.000148536 -0.000012186 3 6 -0.000206001 -0.001016115 0.001224349 4 1 0.000223719 -0.000165449 0.000290700 5 1 0.000256194 -0.000225527 -0.000008437 6 6 -0.005045591 0.000447752 0.000326269 7 1 -0.000788792 0.000013887 -0.000089758 8 1 -0.000620718 -0.000035507 -0.000028089 9 6 0.001329400 0.000814950 -0.000128510 10 1 0.000010257 0.000142853 0.000010967 11 6 0.000208770 -0.001013109 -0.001224982 12 1 -0.000224713 -0.000165836 -0.000291145 13 1 -0.000255907 -0.000225716 0.000008290 14 6 0.005083921 0.000479185 -0.000259040 15 1 0.000793295 0.000009570 0.000093494 16 1 0.000582549 -0.000040964 -0.000026668 ------------------------------------------------------------------- Cartesian Forces: Max 0.005083921 RMS 0.001159887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000028842 Magnitude of corrector gradient = 0.0083360238 Magnitude of analytic gradient = 0.0080359323 Magnitude of difference = 0.0013843157 Angle between gradients (degrees)= 9.4711 Pt 21 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: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31310 NET REACTION COORDINATE UP TO THIS POINT = 6.58995 # OF POINTS ALONG THE PATH = 21 # 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 -1.489027 -0.010535 -0.284926 2 1 0 -1.938301 0.108737 -1.255662 3 6 0 -0.741848 1.182429 0.252347 4 1 0 -1.216155 2.101510 -0.071813 5 1 0 -0.740158 1.172500 1.335928 6 6 0 -1.553100 -1.174915 0.327249 7 1 0 -2.057133 -2.018869 -0.107486 8 1 0 -1.104431 -1.333150 1.288476 9 6 0 1.489048 -0.010231 0.284881 10 1 0 1.938323 0.109065 1.255612 11 6 0 0.741608 1.182596 -0.252357 12 1 0 1.215731 2.101760 0.071818 13 1 0 0.739907 1.172687 -1.335931 14 6 0 1.553355 -1.174576 -0.327188 15 1 0 2.057644 -2.018442 0.107496 16 1 0 1.104258 -1.332932 -1.288490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076291 0.000000 3 C 1.506686 2.204179 0.000000 4 H 2.140236 2.427784 1.083862 0.000000 5 H 2.141855 3.046880 1.083627 1.752532 0.000000 6 C 1.317060 2.074067 2.494156 3.317793 2.681169 7 H 2.094668 2.420565 3.479621 4.205477 3.742018 8 H 2.091129 3.040891 2.744662 3.695911 2.532435 9 C 3.032097 3.759541 2.529900 3.450334 2.733663 10 H 3.759560 4.618952 3.056463 3.960130 2.882986 11 C 2.529892 3.056420 1.566961 2.170215 2.172183 12 H 3.450329 3.960084 2.170225 2.436124 2.507389 13 H 2.733637 2.882921 2.172169 2.507366 3.054410 14 C 3.257740 3.834138 3.340552 4.297457 3.678984 15 H 4.094455 4.727649 4.254845 5.265350 4.418014 16 H 3.079124 3.366994 3.479846 4.319723 4.070212 6 7 8 9 10 6 C 0.000000 7 H 1.074849 0.000000 8 H 1.072520 1.823886 0.000000 9 C 3.257753 4.094384 3.079522 0.000000 10 H 3.834123 4.727558 3.367405 1.076289 0.000000 11 C 3.340582 4.254799 3.480087 1.506694 2.204216 12 H 4.297473 5.265298 4.319956 2.140234 2.427826 13 H 3.679034 4.417979 4.070420 2.141854 3.046898 14 C 3.174642 3.714394 3.114377 1.316991 2.073931 15 H 3.714472 4.120389 3.444279 2.094679 2.420473 16 H 3.114023 3.443788 3.393975 2.091196 3.040966 11 12 13 14 15 11 C 0.000000 12 H 1.083856 0.000000 13 H 1.083620 1.752524 0.000000 14 C 2.494152 3.317766 2.681213 0.000000 15 H 3.479668 4.205490 3.742087 1.074880 0.000000 16 H 2.744625 3.695940 2.532415 1.072784 1.824184 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): 4.7624214 3.0973221 2.1287857 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 224.8526915622 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) = -231.686820493 A.U. after 10 cycles Convg = 0.3492D-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 -0.001559171 -0.000946881 0.000709421 2 1 -0.000032238 0.000108222 0.000002374 3 6 0.002554666 -0.001041718 0.000695656 4 1 -0.000513191 0.000380494 0.000203343 5 1 -0.000131026 -0.000223383 0.000272007 6 6 -0.005529743 0.001106510 -0.000914313 7 1 0.000137294 0.000737410 0.000148777 8 1 -0.000281873 -0.000118819 0.000259848 9 6 0.001564353 -0.000879937 -0.000649546 10 1 0.000040186 0.000127520 -0.000002834 11 6 -0.002558181 -0.001057111 -0.000687963 12 1 0.000513656 0.000383122 -0.000201533 13 1 0.000132991 -0.000223889 -0.000276600 14 6 0.005428530 0.000997587 0.000697000 15 1 -0.000153758 0.000755864 -0.000163435 16 1 0.000387504 -0.000104991 -0.000092202 ------------------------------------------------------------------- Cartesian Forces: Max 0.005529743 RMS 0.001369664 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence 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 -1.489119 -0.011434 -0.284668 2 1 0 -1.938332 0.108502 -1.255435 3 6 0 -0.739204 1.182882 0.252212 4 1 0 -1.219713 2.101561 -0.069836 5 1 0 -0.741344 1.171743 1.336453 6 6 0 -1.553551 -1.174339 0.326921 7 1 0 -2.051364 -2.018579 -0.109630 8 1 0 -1.102773 -1.333754 1.287621 9 6 0 1.489109 -0.011112 0.284697 10 1 0 1.938259 0.108963 1.255483 11 6 0 0.738959 1.183031 -0.252224 12 1 0 1.219269 2.101819 0.069812 13 1 0 0.741114 1.171872 -1.336472 14 6 0 1.553796 -1.174033 -0.326941 15 1 0 2.051710 -2.018159 0.109662 16 1 0 1.103416 -1.333503 -1.287611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076367 0.000000 3 C 1.508975 2.205720 0.000000 4 H 2.140907 2.427827 1.085622 0.000000 5 H 2.141754 3.046498 1.084300 1.752440 0.000000 6 C 1.315500 2.073063 2.495042 3.316683 2.680100 7 H 2.091742 2.418701 3.478799 4.203425 3.739714 8 H 2.090427 3.040624 2.745489 3.695640 2.531903 9 C 3.032164 3.759477 2.528252 3.453520 2.735006 10 H 3.759452 4.618730 3.054286 3.962285 2.883804 11 C 2.528267 3.054330 1.561865 2.171027 2.171479 12 H 3.453528 3.962327 2.171020 2.442976 2.512653 13 H 2.735040 2.883877 2.171492 2.512674 3.056503 14 C 3.257723 3.834313 3.338909 4.299764 3.679295 15 H 4.088999 4.722987 4.249257 5.263698 4.413801 16 H 3.078149 3.366399 3.478289 4.321987 4.070026 6 7 8 9 10 6 C 0.000000 7 H 1.072910 0.000000 8 H 1.073106 1.822393 0.000000 9 C 3.257707 4.089054 3.077839 0.000000 10 H 3.834296 4.723034 3.366057 1.076373 0.000000 11 C 3.338892 4.249298 3.478118 1.508969 2.205702 12 H 4.299749 5.263735 4.321817 2.140903 2.427805 13 H 3.679275 4.413847 4.069882 2.141760 3.046500 14 C 3.175396 3.709131 3.112825 1.315549 2.073151 15 H 3.709061 4.108929 3.436096 2.091743 2.418765 16 H 3.113120 3.436510 3.391030 2.090365 3.040558 11 12 13 14 15 11 C 0.000000 12 H 1.085622 0.000000 13 H 1.084307 1.752446 0.000000 14 C 2.495053 3.316704 2.680089 0.000000 15 H 3.478777 4.203422 3.739687 1.072888 0.000000 16 H 2.745505 3.695599 2.531907 1.072921 1.822192 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): 4.7632254 3.0992185 2.1296710 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 224.9038358692 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) = -231.686828687 A.U. after 9 cycles Convg = 0.6050D-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 -0.000903161 0.001438110 -0.000077547 2 1 0.000033203 0.000091533 0.000009843 3 6 -0.000885595 -0.000824416 0.001225294 4 1 0.000439940 -0.000426805 0.000340522 5 1 0.000327604 -0.000192560 -0.000116458 6 6 -0.004176560 0.000194989 0.000624732 7 1 -0.000937055 -0.000308170 -0.000238623 8 1 -0.000562220 0.000025636 -0.000031069 9 6 0.000902094 0.001387218 0.000042199 10 1 -0.000040910 0.000079682 -0.000012001 11 6 0.000888623 -0.000818174 -0.001232649 12 1 -0.000439636 -0.000426156 -0.000341175 13 1 -0.000328787 -0.000192552 0.000121210 14 6 0.004247078 0.000279972 -0.000478189 15 1 0.000948473 -0.000320797 0.000249498 16 1 0.000486908 0.000012489 -0.000085589 ------------------------------------------------------------------- Cartesian Forces: Max 0.004247078 RMS 0.001038486 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000227321 Magnitude of corrector gradient = 0.0078331550 Magnitude of analytic gradient = 0.0071948454 Magnitude of difference = 0.0039511834 Angle between gradients (degrees)= 30.1048 Pt 22 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488710 -0.010637 -0.284783 2 1 0 -1.937475 0.108558 -1.255678 3 6 0 -0.741200 1.182433 0.252521 4 1 0 -1.216841 2.101388 -0.070807 5 1 0 -0.740080 1.171950 1.336168 6 6 0 -1.552989 -1.174761 0.327117 7 1 0 -2.055799 -2.018574 -0.108422 8 1 0 -1.104623 -1.333178 1.288553 9 6 0 1.488729 -0.010334 0.284752 10 1 0 1.937481 0.108919 1.255642 11 6 0 0.740963 1.182588 -0.252537 12 1 0 1.216420 2.101638 0.070795 13 1 0 0.739837 1.172113 -1.336178 14 6 0 1.553237 -1.174430 -0.327067 15 1 0 2.056282 -2.018143 0.108446 16 1 0 1.104578 -1.332984 -1.288535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076213 0.000000 3 C 1.506945 2.204301 0.000000 4 H 2.140175 2.427881 1.084091 0.000000 5 H 2.141598 3.046674 1.083698 1.752351 0.000000 6 C 1.316715 2.073639 2.494179 3.317302 2.680682 7 H 2.093921 2.419688 3.479209 4.204682 3.741310 8 H 2.090938 3.040618 2.744765 3.695496 2.531960 9 C 3.031420 3.758448 2.529093 3.450493 2.733287 10 H 3.758455 4.617576 3.055161 3.959689 2.881987 11 C 2.529084 3.055137 1.565851 2.170303 2.172000 12 H 3.450488 3.959665 2.170309 2.437377 2.508662 13 H 2.733267 2.881948 2.171990 2.508646 3.054765 14 C 3.257245 3.833203 3.339935 4.297672 3.678471 15 H 4.092881 4.725864 4.253275 5.264599 4.416291 16 H 3.079166 3.366483 3.479809 4.320505 4.070199 6 7 8 9 10 6 C 0.000000 7 H 1.074491 0.000000 8 H 1.072608 1.823744 0.000000 9 C 3.257258 4.092834 3.079448 0.000000 10 H 3.833194 4.725799 3.366767 1.076209 0.000000 11 C 3.339957 4.253244 3.479975 1.506950 2.204319 12 H 4.297688 5.264569 4.320664 2.140177 2.427905 13 H 3.678507 4.416270 4.070347 2.141596 3.046680 14 C 3.174366 3.712887 3.114426 1.316663 2.073546 15 H 3.712944 4.117796 3.442840 2.093919 2.419621 16 H 3.114166 3.442483 3.394400 2.090982 3.040665 11 12 13 14 15 11 C 0.000000 12 H 1.084092 0.000000 13 H 1.083693 1.752347 0.000000 14 C 2.494169 3.317282 2.680706 0.000000 15 H 3.479232 4.204686 3.741350 1.074513 0.000000 16 H 2.744742 3.695526 2.531959 1.072779 1.823935 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): 4.7630812 3.0986046 2.1295198 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 224.8834713754 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) = -231.686826865 A.U. after 9 cycles Convg = 0.5469D-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 -0.001447035 -0.000531111 0.000545542 2 1 -0.000049683 0.000133893 -0.000060376 3 6 0.001886889 -0.000996273 0.000802617 4 1 -0.000359196 0.000292634 0.000198770 5 1 -0.000024849 -0.000211509 0.000242296 6 6 -0.005343873 0.000908641 -0.000610604 7 1 -0.000044284 0.000522150 0.000104921 8 1 -0.000315573 -0.000117968 0.000207804 9 6 0.001447380 -0.000479520 -0.000504979 10 1 0.000057066 0.000146388 0.000061238 11 6 -0.001888656 -0.001001945 -0.000796258 12 1 0.000358683 0.000291716 -0.000198436 13 1 0.000026063 -0.000212007 -0.000246059 14 6 0.005278547 0.000828043 0.000467952 15 1 0.000033047 0.000534287 -0.000114899 16 1 0.000385474 -0.000107420 -0.000099526 ------------------------------------------------------------------- Cartesian Forces: Max 0.005343873 RMS 0.001257152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000175372 Magnitude of corrector gradient = 0.0073588613 Magnitude of analytic gradient = 0.0087098063 Magnitude of difference = 0.0035129388 Angle between gradients (degrees)= 23.3693 Pt 22 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 -1.488945 -0.011322 -0.284682 2 1 0 -1.937879 0.108327 -1.255598 3 6 0 -0.739652 1.182822 0.252267 4 1 0 -1.219419 2.101446 -0.069979 5 1 0 -0.741160 1.171818 1.336370 6 6 0 -1.553461 -1.174397 0.327017 7 1 0 -2.051671 -2.018730 -0.109397 8 1 0 -1.102971 -1.333421 1.287982 9 6 0 1.488944 -0.011001 0.284695 10 1 0 1.937862 0.108776 1.255609 11 6 0 0.739409 1.182974 -0.252280 12 1 0 1.218985 2.101701 0.069957 13 1 0 0.740920 1.171959 -1.336386 14 6 0 1.553701 -1.174090 -0.327018 15 1 0 2.052054 -2.018307 0.109426 16 1 0 1.103434 -1.333193 -1.287948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076354 0.000000 3 C 1.508553 2.205436 0.000000 4 H 2.140684 2.427839 1.085305 0.000000 5 H 2.141684 3.046547 1.084160 1.752358 0.000000 6 C 1.315705 2.073120 2.494865 3.316675 2.680177 7 H 2.092145 2.418904 3.478812 4.203575 3.739957 8 H 2.090500 3.040643 2.745211 3.695392 2.531693 9 C 3.031833 3.758971 2.528420 3.453036 2.734675 10 H 3.758979 4.618174 3.054399 3.961861 2.883356 11 C 2.528429 3.054404 1.562750 2.171136 2.171639 12 H 3.453044 3.961872 2.171136 2.442416 2.512101 13 H 2.734690 2.883367 2.171642 2.512103 3.056171 14 C 3.257532 3.833795 3.339172 4.299465 3.679202 15 H 4.089252 4.722862 4.249853 5.263752 4.414106 16 H 3.078038 3.365801 3.478443 4.321556 4.069970 6 7 8 9 10 6 C 0.000000 7 H 1.073112 0.000000 8 H 1.073165 1.822731 0.000000 9 C 3.257531 4.089284 3.077889 0.000000 10 H 3.833817 4.722912 3.365657 1.076359 0.000000 11 C 3.339166 4.249877 3.478363 1.508550 2.205430 12 H 4.299459 5.263773 4.321472 2.140678 2.427819 13 H 3.679195 4.414131 4.069909 2.141690 3.046550 14 C 3.175250 3.709377 3.113120 1.315736 2.073170 15 H 3.709349 4.109555 3.436895 2.092149 2.418937 16 H 3.113265 3.437097 3.391701 2.090458 3.040597 11 12 13 14 15 11 C 0.000000 12 H 1.085306 0.000000 13 H 1.084163 1.752360 0.000000 14 C 2.494876 3.316689 2.680182 0.000000 15 H 3.478803 4.203573 3.739951 1.073099 0.000000 16 H 2.745218 3.695370 2.531709 1.073052 1.822612 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): 4.7631354 3.0992394 2.1297230 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 224.9016479828 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) = -231.686830450 A.U. after 8 cycles Convg = 0.9731D-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 -0.001042273 0.001068551 -0.000005699 2 1 0.000022322 0.000106492 0.000003161 3 6 -0.000303423 -0.000860859 0.001141285 4 1 0.000304523 -0.000268790 0.000299102 5 1 0.000261144 -0.000200030 -0.000029200 6 6 -0.004247897 0.000345464 0.000530739 7 1 -0.000822706 -0.000192362 -0.000192857 8 1 -0.000584302 0.000000870 -0.000075153 9 6 0.001044608 0.001036138 -0.000014603 10 1 -0.000028157 0.000100317 -0.000005318 11 6 0.000305146 -0.000858245 -0.001143779 12 1 -0.000305218 -0.000268234 -0.000299632 13 1 -0.000261220 -0.000200308 0.000031040 14 6 0.004289058 0.000398280 -0.000441810 15 1 0.000829153 -0.000199323 0.000199085 16 1 0.000539242 -0.000007960 0.000003639 ------------------------------------------------------------------- Cartesian Forces: Max 0.004289058 RMS 0.001007974 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000101683 Magnitude of corrector gradient = 0.0076050188 Magnitude of analytic gradient = 0.0069834471 Magnitude of difference = 0.0025930671 Angle between gradients (degrees)= 19.8923 Pt 22 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 -1.488731 -0.010794 -0.284770 2 1 0 -1.937337 0.108381 -1.255775 3 6 0 -0.740774 1.182515 0.252417 4 1 0 -1.217284 2.101347 -0.070746 5 1 0 -0.740350 1.172005 1.336184 6 6 0 -1.553024 -1.174666 0.327113 7 1 0 -2.054661 -2.018738 -0.108661 8 1 0 -1.104464 -1.333088 1.288523 9 6 0 1.488747 -0.010486 0.284751 10 1 0 1.937334 0.108772 1.255751 11 6 0 0.740534 1.182669 -0.252431 12 1 0 1.216849 2.101600 0.070734 13 1 0 0.740116 1.172160 -1.336197 14 6 0 1.553270 -1.174341 -0.327078 15 1 0 2.055122 -2.018306 0.108680 16 1 0 1.104540 -1.332892 -1.288494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076244 0.000000 3 C 1.507315 2.204580 0.000000 4 H 2.140241 2.427897 1.084319 0.000000 5 H 2.141630 3.046691 1.083818 1.752311 0.000000 6 C 1.316484 2.073509 2.494320 3.317119 2.680584 7 H 2.093592 2.419560 3.479180 4.204490 3.741100 8 H 2.090783 3.040554 2.744821 3.695360 2.531865 9 C 3.031457 3.758378 2.528846 3.450916 2.733619 10 H 3.758380 4.617449 3.054810 3.959995 2.882173 11 C 2.528839 3.054797 1.564975 2.170260 2.171826 12 H 3.450906 3.959979 2.170256 2.438241 2.509210 13 H 2.733613 2.882160 2.171828 2.509216 3.055061 14 C 3.257208 3.833040 3.339644 4.297884 3.678651 15 H 4.091919 4.724856 4.252406 5.264255 4.415826 16 H 3.079036 3.366208 3.479492 4.320622 4.070266 6 7 8 9 10 6 C 0.000000 7 H 1.074241 0.000000 8 H 1.072667 1.823489 0.000000 9 C 3.257220 4.091893 3.079217 0.000000 10 H 3.833038 4.724822 3.366388 1.076241 0.000000 11 C 3.339657 4.252386 3.479596 1.507318 2.204585 12 H 4.297888 5.264232 4.320715 2.140242 2.427906 13 H 3.678679 4.415818 4.070368 2.141628 3.046689 14 C 3.174434 3.711857 3.114309 1.316456 2.073459 15 H 3.711894 4.115526 3.441589 2.093591 2.419527 16 H 3.114140 3.441358 3.394218 2.090807 3.040580 11 12 13 14 15 11 C 0.000000 12 H 1.084318 0.000000 13 H 1.083817 1.752309 0.000000 14 C 2.494315 3.317110 2.680598 0.000000 15 H 3.479193 4.204494 3.741121 1.074252 0.000000 16 H 2.744808 3.695382 2.531869 1.072762 1.823594 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): 4.7630923 3.0989875 2.1296947 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 224.8919161491 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) = -231.686829391 A.U. after 8 cycles Convg = 0.8478D-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 -0.001332365 -0.000185728 0.000408000 2 1 -0.000035791 0.000133065 -0.000044744 3 6 0.001322328 -0.000986763 0.000910585 4 1 -0.000230531 0.000194747 0.000216048 5 1 0.000042052 -0.000211471 0.000172770 6 6 -0.005154724 0.000755187 -0.000399573 7 1 -0.000202430 0.000401345 0.000052982 8 1 -0.000344834 -0.000101095 0.000184576 9 6 0.001331318 -0.000156984 -0.000385793 10 1 0.000041398 0.000139800 0.000045942 11 6 -0.001324156 -0.000990174 -0.000909570 12 1 0.000231790 0.000195148 -0.000215649 13 1 -0.000042147 -0.000211431 -0.000173253 14 6 0.005117161 0.000711703 0.000320892 15 1 0.000196362 0.000407607 -0.000058009 16 1 0.000384568 -0.000094956 -0.000125204 ------------------------------------------------------------------- Cartesian Forces: Max 0.005154724 RMS 0.001175732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000069933 Magnitude of corrector gradient = 0.0072717283 Magnitude of analytic gradient = 0.0081457077 Magnitude of difference = 0.0021483930 Angle between gradients (degrees)= 14.6505 Pt 22 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 -1.488878 -0.011230 -0.284699 2 1 0 -1.937688 0.108218 -1.255682 3 6 0 -0.739958 1.182778 0.252304 4 1 0 -1.219081 2.101412 -0.070212 5 1 0 -0.741066 1.171966 1.336312 6 6 0 -1.553370 -1.174450 0.327070 7 1 0 -2.051893 -2.018876 -0.109284 8 1 0 -1.103078 -1.333255 1.288163 9 6 0 1.488883 -0.010912 0.284703 10 1 0 1.937688 0.108653 1.255677 11 6 0 0.739715 1.182930 -0.252316 12 1 0 1.218654 2.101667 0.070191 13 1 0 0.740821 1.172112 -1.336324 14 6 0 1.553610 -1.174138 -0.327061 15 1 0 2.052302 -2.018449 0.109308 16 1 0 1.103428 -1.333038 -1.288124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076339 0.000000 3 C 1.508280 2.205280 0.000000 4 H 2.140573 2.427872 1.085111 0.000000 5 H 2.141694 3.046621 1.084063 1.752335 0.000000 6 C 1.315866 2.073172 2.494745 3.316754 2.680313 7 H 2.092463 2.419049 3.478866 4.203793 3.740252 8 H 2.090571 3.040652 2.745046 3.695345 2.531699 9 C 3.031713 3.758772 2.528572 3.452672 2.734548 10 H 3.758789 4.617950 3.054552 3.961598 2.883203 11 C 2.528575 3.054543 1.563353 2.171094 2.171767 12 H 3.452682 3.961600 2.171102 2.441775 2.511555 13 H 2.734552 2.883190 2.171764 2.511544 3.055973 14 C 3.257435 3.833527 3.339336 4.299188 3.679206 15 H 4.089514 4.722915 4.250295 5.263784 4.414430 16 H 3.078001 3.365509 3.478551 4.321204 4.069996 6 7 8 9 10 6 C 0.000000 7 H 1.073306 0.000000 8 H 1.073164 1.822960 0.000000 9 C 3.257440 4.089528 3.077951 0.000000 10 H 3.833556 4.722950 3.365474 1.076342 0.000000 11 C 3.339336 4.250305 3.478527 1.508278 2.205279 12 H 4.299191 5.263797 4.321178 2.140567 2.427857 13 H 3.679204 4.414440 4.069982 2.141698 3.046622 14 C 3.175092 3.709536 3.113239 1.315880 2.073194 15 H 3.709531 4.110012 3.437384 2.092465 2.419063 16 H 3.113290 3.437453 3.392038 2.090545 3.040623 11 12 13 14 15 11 C 0.000000 12 H 1.085113 0.000000 13 H 1.084062 1.752336 0.000000 14 C 2.494751 3.316761 2.680322 0.000000 15 H 3.478863 4.203790 3.740255 1.073300 0.000000 16 H 2.745047 3.695334 2.531715 1.073105 1.822900 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): 4.7629995 3.0992260 2.1297260 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 224.8983657385 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) = -231.686830238 A.U. after 8 cycles Convg = 0.7705D-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 -0.001124540 0.000797388 0.000072694 2 1 0.000015421 0.000119558 -0.000003083 3 6 0.000081333 -0.000870849 0.001052832 4 1 0.000204290 -0.000175972 0.000283188 5 1 0.000215079 -0.000209083 0.000028264 6 6 -0.004335764 0.000436588 0.000408779 7 1 -0.000725788 -0.000082211 -0.000145149 8 1 -0.000583508 -0.000015445 -0.000080551 9 6 0.001127090 0.000781594 -0.000081956 10 1 -0.000018795 0.000116966 0.000001558 11 6 -0.000079602 -0.000869243 -0.001051807 12 1 -0.000206258 -0.000176746 -0.000283766 13 1 -0.000214614 -0.000209629 -0.000028636 14 6 0.004356263 0.000462914 -0.000363358 15 1 0.000728667 -0.000085366 0.000148190 16 1 0.000560726 -0.000020464 0.000042800 ------------------------------------------------------------------- Cartesian Forces: Max 0.004356263 RMS 0.001003237 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000040814 Magnitude of corrector gradient = 0.0074641953 Magnitude of analytic gradient = 0.0069506300 Magnitude of difference = 0.0016035353 Angle between gradients (degrees)= 12.1061 Pt 22 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488763 -0.010896 -0.284755 2 1 0 -1.937313 0.108273 -1.255810 3 6 0 -0.740536 1.182570 0.252347 4 1 0 -1.217592 2.101346 -0.070748 5 1 0 -0.740550 1.172071 1.336188 6 6 0 -1.553022 -1.174610 0.327111 7 1 0 -2.053927 -2.018853 -0.108789 8 1 0 -1.104268 -1.333032 1.288483 9 6 0 1.488776 -0.010585 0.284743 10 1 0 1.937307 0.108680 1.255793 11 6 0 0.740295 1.182723 -0.252360 12 1 0 1.217150 2.101599 0.070735 13 1 0 0.740318 1.172221 -1.336202 14 6 0 1.553267 -1.174289 -0.327085 15 1 0 2.054374 -2.018422 0.108808 16 1 0 1.104425 -1.332833 -1.288449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076265 0.000000 3 C 1.507542 2.204751 0.000000 4 H 2.140303 2.427902 1.084491 0.000000 5 H 2.141656 3.046697 1.083892 1.752309 0.000000 6 C 1.316335 2.073429 2.494398 3.317030 2.680534 7 H 2.093386 2.419488 3.479156 4.204395 3.740978 8 H 2.090684 3.040518 2.744838 3.695308 2.531820 9 C 3.031513 3.758393 2.528735 3.451239 2.733881 10 H 3.758396 4.617448 3.054667 3.960280 2.882392 11 C 2.528730 3.054658 1.564477 2.170293 2.171750 12 H 3.451228 3.960266 2.170284 2.438850 2.509578 13 H 2.733882 2.882387 2.171756 2.509594 3.055264 14 C 3.257180 3.832967 3.339470 4.298040 3.678788 15 H 4.091316 4.724253 4.251879 5.264075 4.415575 16 H 3.078887 3.366010 3.479251 4.320665 4.070282 6 7 8 9 10 6 C 0.000000 7 H 1.074086 0.000000 8 H 1.072713 1.823340 0.000000 9 C 3.257189 4.091302 3.079000 0.000000 10 H 3.832973 4.724238 3.366123 1.076263 0.000000 11 C 3.339477 4.251867 3.479315 1.507544 2.204752 12 H 4.298037 5.264057 4.320716 2.140303 2.427903 13 H 3.678808 4.415574 4.070352 2.141654 3.046693 14 C 3.174429 3.711170 3.114121 1.316321 2.073403 15 H 3.711196 4.114059 3.440699 2.093385 2.419471 16 H 3.114015 3.440553 3.393951 2.090694 3.040529 11 12 13 14 15 11 C 0.000000 12 H 1.084488 0.000000 13 H 1.083893 1.752308 0.000000 14 C 2.494397 3.317028 2.680543 0.000000 15 H 3.479163 4.204397 3.740988 1.074090 0.000000 16 H 2.744830 3.695322 2.531827 1.072760 1.823392 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): 4.7630789 3.0992231 2.1297909 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 224.8963705042 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) = -231.686829185 A.U. after 8 cycles Convg = 0.6254D-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 -0.001260836 0.000037742 0.000317070 2 1 -0.000026943 0.000131913 -0.000033904 3 6 0.000981175 -0.000962083 0.000969030 4 1 -0.000139951 0.000116267 0.000232606 5 1 0.000083569 -0.000211962 0.000128422 6 6 -0.005031365 0.000650605 -0.000258328 7 1 -0.000301145 0.000326198 0.000020822 8 1 -0.000368264 -0.000089978 0.000164342 9 6 0.001260095 0.000052269 -0.000305586 10 1 0.000030569 0.000135399 0.000034745 11 6 -0.000983245 -0.000964316 -0.000970213 12 1 0.000142074 0.000117615 -0.000232246 13 1 -0.000084050 -0.000211714 -0.000127519 14 6 0.005011420 0.000629964 0.000219168 15 1 0.000298175 0.000328948 -0.000022972 16 1 0.000388723 -0.000086867 -0.000135439 ------------------------------------------------------------------- Cartesian Forces: Max 0.005031365 RMS 0.001131915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000028094 Magnitude of corrector gradient = 0.0072521394 Magnitude of analytic gradient = 0.0078421406 Magnitude of difference = 0.0013104034 Angle between gradients (degrees)= 8.8986 Pt 22 Step number 7 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31027 NET REACTION COORDINATE UP TO THIS POINT = 6.90021 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 7 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495822 -0.009026 -0.283476 2 1 0 -1.938436 0.117543 -1.256628 3 6 0 -0.736787 1.177602 0.258253 4 1 0 -1.217846 2.100306 -0.052255 5 1 0 -0.730964 1.157288 1.342411 6 6 0 -1.580635 -1.171423 0.327348 7 1 0 -2.086574 -2.008621 -0.112903 8 1 0 -1.135691 -1.337622 1.290424 9 6 0 1.495820 -0.008700 0.283497 10 1 0 1.938455 0.118014 1.256623 11 6 0 0.736540 1.177751 -0.258262 12 1 0 1.217427 2.100564 0.052225 13 1 0 0.730716 1.157418 -1.342420 14 6 0 1.580873 -1.171111 -0.327360 15 1 0 2.086981 -2.008181 0.112903 16 1 0 1.136129 -1.337398 -1.290348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076546 0.000000 3 C 1.509202 2.205119 0.000000 4 H 2.140097 2.429221 1.085917 0.000000 5 H 2.142149 3.048616 1.084364 1.752550 0.000000 6 C 1.315852 2.073266 2.496953 3.313597 2.678654 7 H 2.092000 2.418806 3.480187 4.200196 3.738796 8 H 2.090938 3.041278 2.747882 3.691732 2.528059 9 C 3.044895 3.765904 2.528337 3.453205 2.727525 10 H 3.765940 4.620250 3.045716 3.950302 2.865876 11 C 2.528343 3.045697 1.561243 2.170984 2.171667 12 H 3.453228 3.950308 2.171003 2.437513 2.520035 13 H 2.727531 2.865846 2.171664 2.520012 3.056931 14 C 3.289137 3.861308 3.351261 4.314010 3.681599 15 H 4.121919 4.753767 4.259579 5.275304 4.412788 16 H 3.115370 3.401608 3.497314 4.346480 4.079328 6 7 8 9 10 6 C 0.000000 7 H 1.072705 0.000000 8 H 1.073830 1.823113 0.000000 9 C 3.289138 4.121937 3.115251 0.000000 10 H 3.861372 4.753844 3.401528 1.076549 0.000000 11 C 3.351247 4.259585 3.497253 1.509197 2.205112 12 H 4.314017 5.275328 4.346426 2.140090 2.429189 13 H 3.681571 4.412781 4.079285 2.142153 3.048609 14 C 3.228588 3.767968 3.166177 1.315895 2.073334 15 H 3.767966 4.179659 3.495973 2.092008 2.418855 16 H 3.166275 3.496102 3.438248 2.090886 3.041219 11 12 13 14 15 11 C 0.000000 12 H 1.085927 0.000000 13 H 1.084364 1.752554 0.000000 14 C 2.496964 3.313614 2.678649 0.000000 15 H 3.480175 4.200190 3.738774 1.072689 0.000000 16 H 2.747881 3.691707 2.528078 1.073683 1.822960 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): 4.7865225 3.0441613 2.1095120 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 224.4665064926 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) = -231.687517491 A.U. after 9 cycles Convg = 0.6666D-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 -0.000879679 0.000972681 0.000141821 2 1 0.000104975 0.000068235 0.000076001 3 6 -0.000971804 -0.000696279 0.001024925 4 1 0.000531968 -0.000533639 0.000349171 5 1 0.000331148 -0.000194500 -0.000162511 6 6 -0.002997230 0.000649107 0.000712909 7 1 -0.001005588 -0.000362375 -0.000262481 8 1 -0.000782377 0.000097589 -0.000358046 9 6 0.000886176 0.000926683 -0.000176097 10 1 -0.000110794 0.000060223 -0.000076915 11 6 0.000975532 -0.000688945 -0.001023520 12 1 -0.000537474 -0.000538155 -0.000350721 13 1 -0.000330959 -0.000195286 0.000162706 14 6 0.003045105 0.000718960 -0.000591219 15 1 0.001013105 -0.000370778 0.000270448 16 1 0.000727895 0.000086478 0.000263529 ------------------------------------------------------------------- Cartesian Forces: Max 0.003045105 RMS 0.000841728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495642 -0.008431 -0.283407 2 1 0 -1.937335 0.117464 -1.256768 3 6 0 -0.738200 1.176942 0.258363 4 1 0 -1.214306 2.099892 -0.053107 5 1 0 -0.729148 1.157052 1.341959 6 6 0 -1.579439 -1.171437 0.327258 7 1 0 -2.091563 -2.007988 -0.111926 8 1 0 -1.139454 -1.336697 1.291102 9 6 0 1.495665 -0.008122 0.283388 10 1 0 1.937361 0.117873 1.256729 11 6 0 0.737956 1.177092 -0.258372 12 1 0 1.213851 2.100142 0.053100 13 1 0 0.728913 1.157198 -1.341968 14 6 0 1.579681 -1.171104 -0.327228 15 1 0 2.092030 -2.007537 0.111939 16 1 0 1.139518 -1.336522 -1.291055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076278 0.000000 3 C 1.507429 2.203643 0.000000 4 H 2.139443 2.429320 1.084217 0.000000 5 H 2.141887 3.048580 1.083817 1.752294 0.000000 6 C 1.316251 2.073281 2.495459 3.313547 2.678520 7 H 2.093504 2.419090 3.480300 4.200920 3.739978 8 H 2.090512 3.040204 2.746987 3.690887 2.527790 9 C 3.044531 3.764749 2.528864 3.449767 2.725435 10 H 3.764769 4.618543 3.045815 3.946781 2.863115 11 C 2.528844 3.045782 1.563986 2.169106 2.171142 12 H 3.449735 3.946737 2.169085 2.430478 2.515119 13 H 2.725414 2.863072 2.171144 2.515141 3.054407 14 C 3.288060 3.859255 3.350941 4.310559 3.679291 15 H 4.126028 4.756550 4.262927 5.275421 4.414365 16 H 3.118212 3.403274 3.499146 4.345336 4.079532 6 7 8 9 10 6 C 0.000000 7 H 1.074696 0.000000 8 H 1.072330 1.823631 0.000000 9 C 3.288083 4.126008 3.118405 0.000000 10 H 3.859290 4.756547 3.403491 1.076273 0.000000 11 C 3.350951 4.262906 3.499240 1.507435 2.203645 12 H 4.310552 5.275389 4.345407 2.139446 2.429318 13 H 3.679313 4.414351 4.079628 2.141882 3.048569 14 C 3.226204 3.771573 3.168613 1.316221 2.073239 15 H 3.771619 4.189578 3.504703 2.093491 2.419057 16 H 3.168425 3.504440 3.444016 2.090540 3.040234 11 12 13 14 15 11 C 0.000000 12 H 1.084210 0.000000 13 H 1.083816 1.752291 0.000000 14 C 2.495449 3.313538 2.678524 0.000000 15 H 3.480303 4.200915 3.739983 1.074704 0.000000 16 H 2.746988 3.690926 2.527810 1.072413 1.823714 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): 4.7889293 3.0446257 2.1101836 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 224.4978237049 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) = -231.687517604 A.U. after 9 cycles Convg = 0.2354D-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 -0.001006755 -0.000005071 0.000311254 2 1 -0.000036610 0.000105403 -0.000060672 3 6 0.001325958 -0.001024379 0.000888138 4 1 -0.000344599 0.000288620 0.000188608 5 1 -0.000042751 -0.000186427 0.000195739 6 6 -0.005088619 0.000327267 -0.000726482 7 1 0.000102680 0.000625741 0.000169796 8 1 -0.000070122 -0.000133932 0.000482655 9 6 0.001001926 0.000029989 -0.000291272 10 1 0.000042352 0.000110091 0.000062121 11 6 -0.001330021 -0.001027615 -0.000888441 12 1 0.000349456 0.000291826 -0.000187931 13 1 0.000042382 -0.000185657 -0.000195885 14 6 0.005057325 0.000279958 0.000657310 15 1 -0.000107234 0.000629701 -0.000173768 16 1 0.000104632 -0.000125515 -0.000431170 ------------------------------------------------------------------- Cartesian Forces: Max 0.005088619 RMS 0.001154951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000191627 Magnitude of corrector gradient = 0.0062856802 Magnitude of analytic gradient = 0.0080017340 Magnitude of difference = 0.0032308174 Angle between gradients (degrees)= 22.2549 Pt 23 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495502 -0.008886 -0.283497 2 1 0 -1.937509 0.117360 -1.256816 3 6 0 -0.737169 1.177430 0.258448 4 1 0 -1.217347 2.100126 -0.051805 5 1 0 -0.730572 1.156787 1.342400 6 6 0 -1.580382 -1.171368 0.327335 7 1 0 -2.086726 -2.008450 -0.112987 8 1 0 -1.136307 -1.337184 1.290689 9 6 0 1.495504 -0.008563 0.283504 10 1 0 1.937535 0.117806 1.256799 11 6 0 0.736921 1.177584 -0.258455 12 1 0 1.216926 2.100384 0.051780 13 1 0 0.730321 1.156928 -1.342406 14 6 0 1.580623 -1.171049 -0.327334 15 1 0 2.087155 -2.008010 0.112990 16 1 0 1.136622 -1.336963 -1.290646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076410 0.000000 3 C 1.508681 2.204675 0.000000 4 H 2.139856 2.429413 1.085447 0.000000 5 H 2.141833 3.048447 1.084169 1.752326 0.000000 6 C 1.315934 2.073136 2.496519 3.313339 2.678215 7 H 2.092098 2.418611 3.479813 4.199995 3.738452 8 H 2.090803 3.040955 2.747384 3.691065 2.527288 9 C 3.044274 3.764840 2.528247 3.452327 2.726667 10 H 3.764878 4.618899 3.045250 3.949091 2.864543 11 C 2.528250 3.045222 1.562091 2.170933 2.171797 12 H 3.452346 3.949084 2.170954 2.436476 2.519688 13 H 2.726664 2.864497 2.171792 2.519660 3.056532 14 C 3.288631 3.860206 3.351217 4.313368 3.680823 15 H 4.121787 4.753050 4.259694 5.274815 4.412139 16 H 3.115480 3.400953 3.497565 4.346203 4.078987 6 7 8 9 10 6 C 0.000000 7 H 1.072835 0.000000 8 H 1.073661 1.823239 0.000000 9 C 3.288633 4.121786 3.115459 0.000000 10 H 3.860260 4.753099 3.400978 1.076412 0.000000 11 C 3.351211 4.259689 3.497555 1.508679 2.204676 12 H 4.313377 5.274825 4.346203 2.139850 2.429396 13 H 3.680807 4.412124 4.078981 2.141834 3.048443 14 C 3.228087 3.767842 3.166593 1.315957 2.073164 15 H 3.767856 4.179993 3.496812 2.092108 2.418632 16 H 3.166605 3.496819 3.439404 2.090788 3.040936 11 12 13 14 15 11 C 0.000000 12 H 1.085454 0.000000 13 H 1.084168 1.752327 0.000000 14 C 2.496529 3.313349 2.678219 0.000000 15 H 3.479815 4.199994 3.738450 1.072830 0.000000 16 H 2.747386 3.691059 2.527301 1.073608 1.823187 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): 4.7872888 3.0447270 2.1099978 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 224.4846409096 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) = -231.687520528 A.U. after 9 cycles Convg = 0.3107D-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 -0.000981302 0.000714666 0.000202075 2 1 0.000053617 0.000095600 -0.000010694 3 6 -0.000342478 -0.000785733 0.000942210 4 1 0.000332616 -0.000296004 0.000273369 5 1 0.000279150 -0.000183856 -0.000032137 6 6 -0.003189520 0.000723376 0.000554110 7 1 -0.000901878 -0.000312560 -0.000228368 8 1 -0.000717236 0.000045872 -0.000260689 9 6 0.000987763 0.000690061 -0.000219036 10 1 -0.000057189 0.000092764 0.000010085 11 6 0.000345494 -0.000783994 -0.000940366 12 1 -0.000337398 -0.000299074 -0.000273912 13 1 -0.000278786 -0.000184508 0.000031652 14 6 0.003204874 0.000756822 -0.000505817 15 1 0.000904364 -0.000314977 0.000230989 16 1 0.000697912 0.000041546 0.000226530 ------------------------------------------------------------------- Cartesian Forces: Max 0.003204874 RMS 0.000819267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000111753 Magnitude of corrector gradient = 0.0065660762 Magnitude of analytic gradient = 0.0056760466 Magnitude of difference = 0.0024618207 Angle between gradients (degrees)= 21.6710 Pt 23 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495545 -0.008541 -0.283395 2 1 0 -1.937089 0.117308 -1.256876 3 6 0 -0.737785 1.177029 0.258311 4 1 0 -1.215002 2.099822 -0.052774 5 1 0 -0.729329 1.157009 1.341983 6 6 0 -1.579548 -1.171376 0.327268 7 1 0 -2.090472 -2.008169 -0.112170 8 1 0 -1.138959 -1.336651 1.291108 9 6 0 1.495558 -0.008229 0.283390 10 1 0 1.937082 0.117731 1.256864 11 6 0 0.737540 1.177178 -0.258319 12 1 0 1.214543 2.100074 0.052764 13 1 0 0.729095 1.157147 -1.341992 14 6 0 1.579791 -1.171046 -0.327254 15 1 0 2.090906 -2.007723 0.112180 16 1 0 1.139182 -1.336445 -1.291080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076320 0.000000 3 C 1.507721 2.203891 0.000000 4 H 2.139412 2.429328 1.084461 0.000000 5 H 2.141832 3.048562 1.083889 1.752176 0.000000 6 C 1.316112 2.073175 2.495662 3.313316 2.678413 7 H 2.093267 2.418993 3.480302 4.200662 3.739735 8 H 2.090476 3.040268 2.747034 3.690684 2.527592 9 C 3.044329 3.764471 2.528495 3.450220 2.725531 10 H 3.764474 4.618234 3.045346 3.947083 2.863056 11 C 2.528483 3.045337 1.563166 2.169317 2.170962 12 H 3.450194 3.947063 2.169296 2.431836 2.515968 13 H 2.725523 2.863048 2.170968 2.515995 3.054623 14 C 3.288014 3.859080 3.350747 4.311007 3.679433 15 H 4.125026 4.755504 4.262099 5.275240 4.413804 16 H 3.117779 3.402647 3.498738 4.345516 4.079420 6 7 8 9 10 6 C 0.000000 7 H 1.074416 0.000000 8 H 1.072577 1.823596 0.000000 9 C 3.288026 4.125025 3.117832 0.000000 10 H 3.859097 4.755511 3.402708 1.076318 0.000000 11 C 3.350749 4.262093 3.498758 1.507723 2.203885 12 H 4.310996 5.275223 4.345520 2.139415 2.429321 13 H 3.679440 4.413801 4.079444 2.141830 3.048552 14 C 3.226426 3.770658 3.168300 1.316103 2.073169 15 H 3.770673 4.187392 3.503175 2.093258 2.418990 16 H 3.168248 3.503099 3.443490 2.090483 3.040277 11 12 13 14 15 11 C 0.000000 12 H 1.084454 0.000000 13 H 1.083891 1.752174 0.000000 14 C 2.495655 3.313313 2.678406 0.000000 15 H 3.480297 4.200659 3.739726 1.074416 0.000000 16 H 2.747037 3.690698 2.527600 1.072592 1.823604 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): 4.7888217 3.0450411 2.1103712 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 224.5048712575 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) = -231.687520632 A.U. after 8 cycles Convg = 0.9663D-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 -0.000962894 0.000198173 0.000206593 2 1 -0.000020897 0.000112265 -0.000038763 3 6 0.000793863 -0.000980171 0.000986435 4 1 -0.000187686 0.000187686 0.000192225 5 1 0.000024799 -0.000191583 0.000158939 6 6 -0.004768757 0.000282887 -0.000444012 7 1 -0.000068151 0.000495546 0.000116510 8 1 -0.000185621 -0.000107708 0.000343941 9 6 0.000958197 0.000211829 -0.000201674 10 1 0.000023521 0.000111979 0.000039809 11 6 -0.000796917 -0.000980907 -0.000989253 12 1 0.000192391 0.000190880 -0.000191677 13 1 -0.000025452 -0.000190828 -0.000157662 14 6 0.004763568 0.000269785 0.000429762 15 1 0.000067949 0.000494945 -0.000116306 16 1 0.000192086 -0.000104776 -0.000334866 ------------------------------------------------------------------- Cartesian Forces: Max 0.004768757 RMS 0.001064019 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000083218 Magnitude of corrector gradient = 0.0062167118 Magnitude of analytic gradient = 0.0073717390 Magnitude of difference = 0.0020544395 Angle between gradients (degrees)= 14.4178 Pt 23 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495462 -0.008818 -0.283495 2 1 0 -1.937287 0.117239 -1.256908 3 6 0 -0.737455 1.177368 0.258456 4 1 0 -1.216916 2.100038 -0.052065 5 1 0 -0.730455 1.156901 1.342329 6 6 0 -1.580249 -1.171379 0.327382 7 1 0 -2.087034 -2.008546 -0.112827 8 1 0 -1.136667 -1.336957 1.290864 9 6 0 1.495466 -0.008499 0.283495 10 1 0 1.937304 0.117663 1.256889 11 6 0 0.737209 1.177522 -0.258464 12 1 0 1.216498 2.100294 0.052042 13 1 0 0.730204 1.157045 -1.342334 14 6 0 1.580492 -1.171054 -0.327372 15 1 0 2.087473 -2.008106 0.112836 16 1 0 1.136915 -1.336738 -1.290835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076398 0.000000 3 C 1.508417 2.204496 0.000000 4 H 2.139724 2.429418 1.085185 0.000000 5 H 2.141830 3.048504 1.084088 1.752280 0.000000 6 C 1.316020 2.073159 2.496330 3.313330 2.678274 7 H 2.092367 2.418741 3.479837 4.200150 3.738695 8 H 2.090764 3.040859 2.747193 3.690912 2.527248 9 C 3.044195 3.764630 2.528407 3.451890 2.726538 10 H 3.764659 4.618618 3.045353 3.948705 2.864306 11 C 2.528408 3.045327 1.562639 2.170769 2.171866 12 H 3.451907 3.948698 2.170791 2.435640 2.519020 13 H 2.726529 2.864263 2.171858 2.518989 3.056295 14 C 3.288497 3.859859 3.351293 4.312926 3.680727 15 H 4.122093 4.753103 4.260126 5.274753 4.412442 16 H 3.115688 3.400870 3.497756 4.345860 4.079076 6 7 8 9 10 6 C 0.000000 7 H 1.073063 0.000000 8 H 1.073535 1.823342 0.000000 9 C 3.288500 4.122082 3.115721 0.000000 10 H 3.859895 4.753123 3.400937 1.076399 0.000000 11 C 3.351292 4.260116 3.497776 1.508416 2.204501 12 H 4.312940 5.274758 4.345891 2.139720 2.429413 13 H 3.680720 4.412423 4.079091 2.141831 3.048503 14 C 3.227846 3.768046 3.166886 1.316025 2.073160 15 H 3.768067 4.180602 3.497610 2.092373 2.418740 16 H 3.166852 3.497552 3.440109 2.090764 3.040856 11 12 13 14 15 11 C 0.000000 12 H 1.085191 0.000000 13 H 1.084086 1.752280 0.000000 14 C 2.496335 3.313332 2.678280 0.000000 15 H 3.479843 4.200148 3.738700 1.073065 0.000000 16 H 2.747191 3.690914 2.527255 1.073533 1.823345 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): 4.7874006 3.0447460 2.1100521 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 224.4856315040 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) = -231.687521311 A.U. after 8 cycles Convg = 0.8425D-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 -0.001032759 0.000534875 0.000225433 2 1 0.000044591 0.000103332 -0.000014435 3 6 0.000042975 -0.000838029 0.000893079 4 1 0.000206968 -0.000165003 0.000248475 5 1 0.000229835 -0.000188224 0.000016916 6 6 -0.003375580 0.000722323 0.000397265 7 1 -0.000784623 -0.000187717 -0.000178076 8 1 -0.000659976 0.000019925 -0.000189224 9 6 0.001037407 0.000527945 -0.000229776 10 1 -0.000045974 0.000103923 0.000014482 11 6 -0.000040261 -0.000837706 -0.000889815 12 1 -0.000211594 -0.000168198 -0.000248830 13 1 -0.000229179 -0.000188915 -0.000018481 14 6 0.003374261 0.000728798 -0.000392248 15 1 0.000783794 -0.000186612 0.000177519 16 1 0.000660115 0.000019281 0.000187716 ------------------------------------------------------------------- Cartesian Forces: Max 0.003375580 RMS 0.000825746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000050684 Magnitude of corrector gradient = 0.0064377390 Magnitude of analytic gradient = 0.0057209373 Magnitude of difference = 0.0016280941 Angle between gradients (degrees)= 13.8347 Pt 23 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495543 -0.008622 -0.283401 2 1 0 -1.937046 0.117196 -1.256926 3 6 0 -0.737576 1.177093 0.258267 4 1 0 -1.215387 2.099844 -0.052703 5 1 0 -0.729551 1.157053 1.342006 6 6 0 -1.579615 -1.171343 0.327293 7 1 0 -2.089716 -2.008305 -0.112287 8 1 0 -1.138622 -1.336619 1.291100 9 6 0 1.495550 -0.008308 0.283404 10 1 0 1.937024 0.117625 1.256926 11 6 0 0.737330 1.177242 -0.258275 12 1 0 1.214928 2.100097 0.052690 13 1 0 0.729316 1.157188 -1.342016 14 6 0 1.579860 -1.171017 -0.327287 15 1 0 2.090133 -2.007864 0.112299 16 1 0 1.138926 -1.336399 -1.291082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076339 0.000000 3 C 1.507926 2.204069 0.000000 4 H 2.139472 2.429370 1.084654 0.000000 5 H 2.141842 3.048572 1.083954 1.752171 0.000000 6 C 1.316030 2.073123 2.495786 3.313265 2.678373 7 H 2.093096 2.418937 3.480280 4.200582 3.739586 8 H 2.090459 3.040311 2.747058 3.690660 2.527514 9 C 3.044323 3.764449 2.528370 3.450572 2.725762 10 H 3.764447 4.618210 3.045206 3.947406 2.863262 11 C 2.528365 3.045207 1.562742 2.169460 2.170955 12 H 3.450552 3.947395 2.169440 2.432599 2.516479 13 H 2.725762 2.863269 2.170961 2.516505 3.054876 14 C 3.288038 3.859061 3.350672 4.311303 3.679651 15 H 4.124393 4.754873 4.261595 5.275125 4.413558 16 H 3.117506 3.402309 3.498483 4.345588 4.079419 6 7 8 9 10 6 C 0.000000 7 H 1.074215 0.000000 8 H 1.072713 1.823523 0.000000 9 C 3.288042 4.124401 3.117486 0.000000 10 H 3.859068 4.754887 3.402292 1.076338 0.000000 11 C 3.350668 4.261597 3.498464 1.507926 2.204061 12 H 4.311288 5.275116 4.345557 2.139473 2.429362 13 H 3.679649 4.413561 4.079407 2.141841 3.048565 14 C 3.226571 3.770022 3.168082 1.316033 2.073137 15 H 3.770018 4.185878 3.502141 2.093091 2.418949 16 H 3.168098 3.502163 3.443092 2.090457 3.040311 11 12 13 14 15 11 C 0.000000 12 H 1.084647 0.000000 13 H 1.083957 1.752170 0.000000 14 C 2.495785 3.313268 2.678365 0.000000 15 H 3.480273 4.200580 3.739573 1.074210 0.000000 16 H 2.747064 3.690664 2.527519 1.072695 1.823495 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): 4.7886531 3.0451841 2.1104170 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 224.5059098654 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) = -231.687521087 A.U. after 8 cycles Convg = 0.6461D-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 -0.000923604 0.000336950 0.000160737 2 1 -0.000010646 0.000114868 -0.000029886 3 6 0.000476859 -0.000936865 0.001024091 4 1 -0.000086283 0.000097083 0.000207424 5 1 0.000070263 -0.000193953 0.000119100 6 6 -0.004562793 0.000268867 -0.000280266 7 1 -0.000188290 0.000399531 0.000075506 8 1 -0.000251093 -0.000089107 0.000269459 9 6 0.000920647 0.000336110 -0.000164535 10 1 0.000011037 0.000112349 0.000030184 11 6 -0.000479464 -0.000936867 -0.001027801 12 1 0.000090543 0.000100249 -0.000207003 13 1 -0.000070896 -0.000193257 -0.000117182 14 6 0.004569567 0.000276413 0.000294920 15 1 0.000190467 0.000396680 -0.000073315 16 1 0.000243684 -0.000089052 -0.000281432 ------------------------------------------------------------------- Cartesian Forces: Max 0.004569567 RMS 0.001013078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000039199 Magnitude of corrector gradient = 0.0062023662 Magnitude of analytic gradient = 0.0070188131 Magnitude of difference = 0.0014132099 Angle between gradients (degrees)= 10.0297 Pt 23 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495439 -0.008770 -0.283493 2 1 0 -1.937180 0.117178 -1.256950 3 6 0 -0.737615 1.177331 0.258452 4 1 0 -1.216629 2.100002 -0.052262 5 1 0 -0.730370 1.156999 1.342276 6 6 0 -1.580138 -1.171395 0.327403 7 1 0 -2.087278 -2.008600 -0.112738 8 1 0 -1.136880 -1.336848 1.290964 9 6 0 1.495444 -0.008455 0.283489 10 1 0 1.937188 0.117590 1.256932 11 6 0 0.737369 1.177485 -0.258460 12 1 0 1.216211 2.100258 0.052240 13 1 0 0.730120 1.157145 -1.342281 14 6 0 1.580383 -1.171067 -0.327388 15 1 0 2.087721 -2.008159 0.112749 16 1 0 1.137099 -1.336628 -1.290944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076391 0.000000 3 C 1.508256 2.204388 0.000000 4 H 2.139655 2.429415 1.085044 0.000000 5 H 2.141838 3.048540 1.084038 1.752266 0.000000 6 C 1.316079 2.073180 2.496220 3.313355 2.678337 7 H 2.092546 2.418818 3.479874 4.200273 3.738887 8 H 2.090758 3.040812 2.747105 3.690874 2.527283 9 C 3.044150 3.764524 2.528491 3.451617 2.726456 10 H 3.764545 4.618477 3.045419 3.948481 2.864179 11 C 2.528489 3.045397 1.562938 2.170637 2.171873 12 H 3.451631 3.948475 2.170657 2.435083 2.518552 13 H 2.726445 2.864140 2.171865 2.518523 3.056121 14 C 3.288395 3.859651 3.351312 4.312640 3.680659 15 H 4.122329 4.753205 4.260410 5.274746 4.412664 16 H 3.115833 3.400867 3.497880 4.345663 4.079149 6 7 8 9 10 6 C 0.000000 7 H 1.073232 0.000000 8 H 1.073453 1.823426 0.000000 9 C 3.288399 4.122313 3.115889 0.000000 10 H 3.859675 4.753209 3.400947 1.076391 0.000000 11 C 3.351315 4.260399 3.497913 1.508257 2.204394 12 H 4.312655 5.274747 4.345707 2.139653 2.429416 13 H 3.680657 4.412646 4.079175 2.141838 3.048540 14 C 3.227638 3.768192 3.167028 1.316074 2.073166 15 H 3.768215 4.181083 3.498128 2.092549 2.418807 16 H 3.166974 3.498045 3.440527 2.090763 3.040816 11 12 13 14 15 11 C 0.000000 12 H 1.085050 0.000000 13 H 1.084036 1.752266 0.000000 14 C 2.496220 3.313352 2.678343 0.000000 15 H 3.479881 4.200272 3.738896 1.073237 0.000000 16 H 2.747102 3.690878 2.527285 1.073476 1.823455 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): 4.7874397 3.0448042 2.1100966 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 224.4863247094 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) = -231.687520966 A.U. after 8 cycles Convg = 0.5363D-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 -0.001060233 0.000417075 0.000245527 2 1 0.000038795 0.000107731 -0.000016117 3 6 0.000260448 -0.000857608 0.000862447 4 1 0.000133826 -0.000096621 0.000238398 5 1 0.000197492 -0.000191843 0.000047803 6 6 -0.003512244 0.000715730 0.000286885 7 1 -0.000698955 -0.000097386 -0.000139144 8 1 -0.000620434 0.000004177 -0.000144562 9 6 0.001063033 0.000420771 -0.000242724 10 1 -0.000038859 0.000109887 0.000016513 11 6 -0.000257890 -0.000857934 -0.000858877 12 1 -0.000137907 -0.000099627 -0.000238621 13 1 -0.000196809 -0.000192478 -0.000049703 14 6 0.003503563 0.000707239 -0.000303466 15 1 0.000696435 -0.000094457 0.000137053 16 1 0.000629737 0.000005345 0.000158587 ------------------------------------------------------------------- Cartesian Forces: Max 0.003512244 RMS 0.000839402 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000026166 Magnitude of corrector gradient = 0.0063805603 Magnitude of analytic gradient = 0.0058155486 Magnitude of difference = 0.0011965645 Angle between gradients (degrees)= 9.9334 Pt 23 Step number 7 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31134 NET REACTION COORDINATE UP TO THIS POINT = 7.21156 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 7 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502404 -0.006017 -0.282113 2 1 0 -1.936628 0.126284 -1.258176 3 6 0 -0.734421 1.171091 0.264034 4 1 0 -1.211296 2.098232 -0.034881 5 1 0 -0.717588 1.141540 1.347646 6 6 0 -1.605736 -1.167950 0.327397 7 1 0 -2.128391 -1.997166 -0.114843 8 1 0 -1.174846 -1.339695 1.294193 9 6 0 1.502388 -0.005706 0.282148 10 1 0 1.936470 0.126721 1.258254 11 6 0 0.734174 1.171223 -0.264045 12 1 0 1.210786 2.098481 0.034863 13 1 0 0.717393 1.141627 -1.347671 14 6 0 1.606010 -1.167620 -0.327419 15 1 0 2.128765 -1.996725 0.114859 16 1 0 1.175351 -1.339451 -1.294232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076454 0.000000 3 C 1.507865 2.203190 0.000000 4 H 2.138628 2.431283 1.084596 0.000000 5 H 2.142180 3.050756 1.084146 1.752253 0.000000 6 C 1.316157 2.073300 2.496862 3.309800 2.676464 7 H 2.093923 2.419302 3.482033 4.197587 3.739079 8 H 2.090629 3.040394 2.749409 3.686069 2.523582 9 C 3.057314 3.770524 2.527548 3.448354 2.716570 10 H 3.770438 4.618799 3.035266 3.932872 2.842863 11 C 2.527549 3.035355 1.560654 2.167191 2.169342 12 H 3.448302 3.932903 2.167118 2.423086 2.521460 13 H 2.716616 2.843019 2.169384 2.521577 3.053507 14 C 3.318676 3.884686 3.361102 4.323029 3.679289 15 H 4.160035 4.787464 4.272604 5.286502 4.412504 16 H 3.157974 3.440071 3.518273 4.370321 4.088771 6 7 8 9 10 6 C 0.000000 7 H 1.075333 0.000000 8 H 1.072314 1.823979 0.000000 9 C 3.318629 4.160057 3.157744 0.000000 10 H 3.884571 4.787419 3.439761 1.076451 0.000000 11 C 3.361059 4.272614 3.518121 1.507860 2.203155 12 H 4.322956 5.286477 4.370149 2.138641 2.431283 13 H 3.679257 4.412525 4.088640 2.142172 3.050742 14 C 3.277819 3.831330 3.223724 1.316189 2.073375 15 H 3.831258 4.263348 3.568804 2.093917 2.419371 16 H 3.223901 3.569070 3.496194 2.090646 3.040419 11 12 13 14 15 11 C 0.000000 12 H 1.084579 0.000000 13 H 1.084160 1.752257 0.000000 14 C 2.496859 3.309814 2.676411 0.000000 15 H 3.482003 4.197594 3.739013 1.075312 0.000000 16 H 2.749437 3.686071 2.523555 1.072251 1.823882 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): 4.8163687 2.9924035 2.0915081 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 224.1287746771 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) = -231.688116263 A.U. after 9 cycles Convg = 0.5510D-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 -0.000583578 -0.000033761 0.000201641 2 1 -0.000015170 0.000085939 0.000033186 3 6 0.000079096 -0.000852753 0.001320003 4 1 -0.000249203 0.000153003 0.000198187 5 1 -0.000074095 -0.000172266 0.000021530 6 6 -0.005113524 -0.000034091 -0.000893047 7 1 0.000468811 0.000970903 0.000304292 8 1 0.000124398 -0.000124455 0.000548258 9 6 0.000575148 -0.000061935 -0.000230107 10 1 0.000017471 0.000074995 -0.000032099 11 6 -0.000088021 -0.000847549 -0.001336522 12 1 0.000263443 0.000160759 -0.000197538 13 1 0.000070047 -0.000169466 -0.000011591 14 6 0.005134447 0.000014894 0.000958724 15 1 -0.000458445 0.000959192 -0.000296156 16 1 -0.000150825 -0.000123408 -0.000588761 ------------------------------------------------------------------- Cartesian Forces: Max 0.005134447 RMS 0.001150364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence 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 -1.502043 -0.006439 -0.282182 2 1 0 -1.936490 0.126201 -1.258141 3 6 0 -0.735625 1.171629 0.264980 4 1 0 -1.214708 2.098528 -0.033439 5 1 0 -0.719650 1.141234 1.348465 6 6 0 -1.606940 -1.167993 0.327612 7 1 0 -2.121550 -1.997611 -0.116450 8 1 0 -1.170931 -1.340062 1.293839 9 6 0 1.502045 -0.006134 0.282169 10 1 0 1.936488 0.126569 1.258121 11 6 0 0.735380 1.171781 -0.264988 12 1 0 1.214332 2.098777 0.033409 13 1 0 0.719378 1.141382 -1.348459 14 6 0 1.607192 -1.167644 -0.327587 15 1 0 2.122024 -1.997160 0.116462 16 1 0 1.171105 -1.339811 -1.293845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076492 0.000000 3 C 1.508186 2.203382 0.000000 4 H 2.139000 2.431242 1.085227 0.000000 5 H 2.142032 3.050473 1.084029 1.752471 0.000000 6 C 1.316077 2.073199 2.497387 3.309738 2.676183 7 H 2.091894 2.418322 3.479994 4.196142 3.736796 8 H 2.090940 3.041153 2.748933 3.686122 2.522592 9 C 3.056638 3.770092 2.528752 3.451081 2.718340 10 H 3.770109 4.618607 3.036225 3.935326 2.844781 11 C 2.528747 3.036196 1.563561 2.171479 2.172850 12 H 3.451120 3.935332 2.171535 2.429960 2.527163 13 H 2.718300 2.844712 2.172818 2.527073 3.056829 14 C 3.319308 3.885570 3.363351 4.326376 3.681612 15 H 4.154004 4.782231 4.269594 5.284970 4.409361 16 H 3.153897 3.436222 3.517511 4.370687 4.088073 6 7 8 9 10 6 C 0.000000 7 H 1.072511 0.000000 8 H 1.073921 1.823448 0.000000 9 C 3.319303 4.153953 3.153989 0.000000 10 H 3.885566 4.782182 3.436326 1.076491 0.000000 11 C 3.363359 4.269562 3.517574 1.508191 2.203404 12 H 4.326421 5.284975 4.370788 2.138997 2.431262 13 H 3.681601 4.409308 4.088102 2.142034 3.050485 14 C 3.280234 3.825826 3.221292 1.316042 2.073137 15 H 3.825869 4.249962 3.558307 2.091893 2.418271 16 H 3.221208 3.558165 3.490164 2.090942 3.041153 11 12 13 14 15 11 C 0.000000 12 H 1.085245 0.000000 13 H 1.084016 1.752468 0.000000 14 C 2.497376 3.309708 2.676191 0.000000 15 H 3.480010 4.196129 3.736824 1.072533 0.000000 16 H 2.748909 3.686104 2.522570 1.073996 1.823545 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): 4.8138776 2.9911245 2.0906699 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 224.0812901400 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) = -231.688121666 A.U. after 9 cycles Convg = 0.3567D-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 -0.001035417 0.000366559 0.000319134 2 1 0.000086690 0.000058327 -0.000005077 3 6 0.000724818 -0.000696311 0.000481451 4 1 0.000182306 -0.000167691 0.000227020 5 1 0.000198248 -0.000165556 0.000039345 6 6 -0.002433292 0.001029695 0.000569823 7 1 -0.000940057 -0.000487210 -0.000313424 8 1 -0.000728144 0.000066383 -0.000326820 9 6 0.001036904 0.000401881 -0.000294985 10 1 -0.000086370 0.000066596 0.000006125 11 6 -0.000716205 -0.000696549 -0.000466454 12 1 -0.000193903 -0.000176325 -0.000227899 13 1 -0.000195363 -0.000167725 -0.000048600 14 6 0.002413460 0.000974013 -0.000638782 15 1 0.000929912 -0.000475390 0.000304924 16 1 0.000756414 0.000069301 0.000374220 ------------------------------------------------------------------- Cartesian Forces: Max 0.002433292 RMS 0.000703146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000176897 Magnitude of corrector gradient = 0.0060041845 Magnitude of analytic gradient = 0.0048715377 Magnitude of difference = 0.0031059992 Angle between gradients (degrees)= 31.0166 Pt 24 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502144 -0.006205 -0.281985 2 1 0 -1.935864 0.125975 -1.258166 3 6 0 -0.734013 1.171087 0.264049 4 1 0 -1.211909 2.098092 -0.034407 5 1 0 -0.717897 1.141235 1.347660 6 6 0 -1.605669 -1.167757 0.327375 7 1 0 -2.127384 -1.996759 -0.115279 8 1 0 -1.174732 -1.339581 1.294268 9 6 0 1.502122 -0.005885 0.282023 10 1 0 1.935712 0.126412 1.258247 11 6 0 0.733763 1.171229 -0.264057 12 1 0 1.211401 2.098344 0.034402 13 1 0 0.717696 1.141339 -1.347680 14 6 0 1.605952 -1.167430 -0.327405 15 1 0 2.127761 -1.996321 0.115285 16 1 0 1.175282 -1.339313 -1.294307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076344 0.000000 3 C 1.508043 2.203145 0.000000 4 H 2.138597 2.431243 1.084804 0.000000 5 H 2.141822 3.050333 1.084141 1.752066 0.000000 6 C 1.315767 2.072852 2.496796 3.309336 2.675923 7 H 2.093089 2.418444 3.481468 4.196718 3.738161 8 H 2.090375 3.040083 2.749371 3.685697 2.523093 9 C 3.056749 3.769525 2.527030 3.448595 2.716606 10 H 3.769450 4.617514 3.034337 3.932683 2.842446 11 C 2.527044 3.034422 1.559891 2.167361 2.169296 12 H 3.448557 3.932715 2.167297 2.424287 2.522477 13 H 2.716662 2.842598 2.169335 2.522586 3.053815 14 C 3.318248 3.883771 3.360642 4.323173 3.679137 15 H 4.158677 4.785766 4.271341 5.285832 4.411436 16 H 3.157623 3.439129 3.517953 4.370559 4.088672 6 7 8 9 10 6 C 0.000000 7 H 1.074883 0.000000 8 H 1.072433 1.823801 0.000000 9 C 3.318187 4.158694 3.157362 0.000000 10 H 3.883655 4.785726 3.438793 1.076344 0.000000 11 C 3.360594 4.271351 3.517798 1.508037 2.203119 12 H 4.323093 5.285807 4.370380 2.138600 2.431241 13 H 3.679098 4.411457 4.088538 2.141817 3.050327 14 C 3.277689 3.830219 3.223611 1.315816 2.072936 15 H 3.830143 4.261386 3.567600 2.093099 2.418521 16 H 3.223814 3.567905 3.496182 2.090376 3.040089 11 12 13 14 15 11 C 0.000000 12 H 1.084784 0.000000 13 H 1.084154 1.752071 0.000000 14 C 2.496809 3.309359 2.675888 0.000000 15 H 3.481452 4.196729 3.738110 1.074858 0.000000 16 H 2.749396 3.685683 2.523068 1.072343 1.823685 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): 4.8172468 2.9933014 2.0920801 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 224.1571534626 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) = -231.688117358 A.U. after 9 cycles Convg = 0.4486D-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 -0.000462555 0.000437767 0.000001932 2 1 -0.000058091 0.000104548 -0.000047574 3 6 -0.000414153 -0.000796881 0.001373618 4 1 -0.000118882 0.000065715 0.000191655 5 1 0.000029071 -0.000156433 0.000039883 6 6 -0.004893371 -0.000243423 -0.000504886 7 1 0.000268138 0.000703792 0.000220644 8 1 0.000064717 -0.000120714 0.000484545 9 6 0.000462132 0.000387688 -0.000037863 10 1 0.000057231 0.000094106 0.000047175 11 6 0.000404621 -0.000796940 -0.001389135 12 1 0.000132018 0.000075475 -0.000190655 13 1 -0.000032504 -0.000153832 -0.000030396 14 6 0.004917846 -0.000167323 0.000593865 15 1 -0.000256128 0.000690914 -0.000210841 16 1 -0.000100088 -0.000124459 -0.000541968 ------------------------------------------------------------------- Cartesian Forces: Max 0.004917846 RMS 0.001089650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000195644 Magnitude of corrector gradient = 0.0055607885 Magnitude of analytic gradient = 0.0075493148 Magnitude of difference = 0.0035018335 Angle between gradients (degrees)= 25.7047 Pt 24 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 -1.501776 -0.006331 -0.282247 2 1 0 -1.936108 0.126083 -1.258284 3 6 0 -0.735795 1.171563 0.264917 4 1 0 -1.214340 2.098423 -0.033674 5 1 0 -0.719452 1.141296 1.348307 6 6 0 -1.606772 -1.168051 0.327678 7 1 0 -2.122196 -1.997558 -0.116208 8 1 0 -1.171327 -1.339881 1.294149 9 6 0 1.501780 -0.006031 0.282235 10 1 0 1.936073 0.126444 1.258279 11 6 0 0.735551 1.171711 -0.264925 12 1 0 1.213951 2.098672 0.033646 13 1 0 0.719192 1.141439 -1.348304 14 6 0 1.607027 -1.167697 -0.327654 15 1 0 2.122664 -1.997104 0.116222 16 1 0 1.171511 -1.339631 -1.294163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076487 0.000000 3 C 1.507829 2.203161 0.000000 4 H 2.138784 2.431202 1.085003 0.000000 5 H 2.141912 3.050447 1.083936 1.752392 0.000000 6 C 1.316292 2.073287 2.497265 3.309748 2.676211 7 H 2.092242 2.418433 3.480042 4.196198 3.736964 8 H 2.091071 3.041193 2.748883 3.686042 2.522571 9 C 3.056139 3.769579 2.528590 3.450483 2.717856 10 H 3.769570 4.618103 3.036103 3.934838 2.844265 11 C 2.528580 3.036093 1.563838 2.171254 2.172665 12 H 3.450507 3.934852 2.171296 2.429224 2.526450 13 H 2.717821 2.844234 2.172643 2.526384 3.056372 14 C 3.318959 3.885067 3.363345 4.325977 3.681413 15 H 4.154337 4.782344 4.270052 5.285017 4.409673 16 H 3.154065 3.436117 3.517761 4.370507 4.088201 6 7 8 9 10 6 C 0.000000 7 H 1.072744 0.000000 8 H 1.073873 1.823677 0.000000 9 C 3.318952 4.154292 3.154144 0.000000 10 H 3.885033 4.782275 3.436180 1.076486 0.000000 11 C 3.363352 4.270024 3.517811 1.507835 2.203177 12 H 4.326015 5.285020 4.370591 2.138788 2.431227 13 H 3.681408 4.409632 4.088223 2.141913 3.050457 14 C 3.279933 3.826288 3.221668 1.316249 2.073224 15 H 3.826321 4.251219 3.559471 2.092231 2.418381 16 H 3.221593 3.559348 3.491167 2.091076 3.041199 11 12 13 14 15 11 C 0.000000 12 H 1.085019 0.000000 13 H 1.083926 1.752389 0.000000 14 C 2.497246 3.309715 2.676207 0.000000 15 H 3.480050 4.196184 3.736980 1.072764 0.000000 16 H 2.748860 3.686028 2.522544 1.073953 1.823773 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): 4.8139028 2.9915066 2.0909010 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 224.0867939975 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) = -231.688121041 A.U. after 9 cycles Convg = 0.5220D-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 -0.001164846 -0.000004305 0.000405760 2 1 0.000083938 0.000066910 -0.000006380 3 6 0.001027536 -0.000700580 0.000481522 4 1 0.000076112 -0.000053834 0.000202728 5 1 0.000144190 -0.000169725 0.000103034 6 6 -0.002608583 0.001188588 0.000389233 7 1 -0.000799214 -0.000369472 -0.000262524 8 1 -0.000692576 0.000044811 -0.000313361 9 6 0.001160588 0.000042172 -0.000376524 10 1 -0.000081638 0.000074390 0.000007036 11 6 -0.001018987 -0.000699045 -0.000469664 12 1 -0.000085124 -0.000061980 -0.000203584 13 1 -0.000142419 -0.000171397 -0.000110285 14 6 0.002588805 0.001122659 -0.000465315 15 1 0.000789616 -0.000358744 0.000254423 16 1 0.000722604 0.000049553 0.000363902 ------------------------------------------------------------------- Cartesian Forces: Max 0.002608583 RMS 0.000739257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000142809 Magnitude of corrector gradient = 0.0059525621 Magnitude of analytic gradient = 0.0051217218 Magnitude of difference = 0.0031008720 Angle between gradients (degrees)= 31.3917 Pt 24 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 -1.502141 -0.006353 -0.281966 2 1 0 -1.935804 0.125859 -1.258211 3 6 0 -0.733955 1.171182 0.264094 4 1 0 -1.212446 2.098116 -0.034236 5 1 0 -0.718191 1.141218 1.347747 6 6 0 -1.605708 -1.167690 0.327381 7 1 0 -2.126233 -1.996864 -0.115503 8 1 0 -1.174362 -1.339527 1.294248 9 6 0 1.502116 -0.006032 0.282001 10 1 0 1.935675 0.126287 1.258280 11 6 0 0.733705 1.171328 -0.264101 12 1 0 1.211962 2.098368 0.034226 13 1 0 0.717974 1.141330 -1.347763 14 6 0 1.605991 -1.167363 -0.327408 15 1 0 2.126621 -1.996427 0.115510 16 1 0 1.174886 -1.339256 -1.294285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076383 0.000000 3 C 1.508270 2.203306 0.000000 4 H 2.138711 2.431288 1.084971 0.000000 5 H 2.141836 3.050337 1.084182 1.752090 0.000000 6 C 1.315574 2.072760 2.496855 3.309216 2.675797 7 H 2.092686 2.418263 3.481242 4.196483 3.737812 8 H 2.090273 3.040098 2.749334 3.685609 2.522905 9 C 3.056733 3.769476 2.527087 3.449101 2.716940 10 H 3.769420 4.617476 3.034326 3.933113 2.842727 11 C 2.527104 3.034393 1.559813 2.167783 2.169554 12 H 3.449084 3.933144 2.167742 2.425375 2.523284 13 H 2.716985 2.842841 2.169578 2.523354 3.054234 14 C 3.318206 3.883701 3.360657 4.323528 3.679336 15 H 4.157679 4.784821 4.270682 5.285554 4.410916 16 H 3.157197 3.438641 3.517743 4.370653 4.088622 6 7 8 9 10 6 C 0.000000 7 H 1.074533 0.000000 8 H 1.072576 1.823608 0.000000 9 C 3.318144 4.157684 3.156959 0.000000 10 H 3.883599 4.784782 3.438348 1.076384 0.000000 11 C 3.360611 4.270687 3.517608 1.508263 2.203290 12 H 4.323464 5.285536 4.370505 2.138710 2.431290 13 H 3.679291 4.410923 4.088497 2.141832 3.050339 14 C 3.277767 3.829160 3.223317 1.315621 2.072831 15 H 3.829096 4.259124 3.566151 2.092701 2.418326 16 H 3.223498 3.566421 3.495636 2.090274 3.040100 11 12 13 14 15 11 C 0.000000 12 H 1.084957 0.000000 13 H 1.084191 1.752096 0.000000 14 C 2.496871 3.309235 2.675773 0.000000 15 H 3.481234 4.196493 3.737776 1.074513 0.000000 16 H 2.749354 3.685590 2.522882 1.072497 1.823512 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): 4.8171004 2.9934229 2.0921264 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 224.1582002191 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) = -231.688118046 A.U. after 9 cycles Convg = 0.4854D-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 -0.000420092 0.000745415 -0.000109459 2 1 -0.000037745 0.000096417 -0.000029521 3 6 -0.000597888 -0.000785569 0.001343392 4 1 -0.000019368 -0.000013411 0.000201797 5 1 0.000080896 -0.000152358 0.000011459 6 6 -0.004621444 -0.000321638 -0.000245806 7 1 0.000080361 0.000525923 0.000144243 8 1 -0.000006394 -0.000098001 0.000409234 9 6 0.000424608 0.000694242 0.000075151 10 1 0.000035171 0.000088446 0.000028868 11 6 0.000590338 -0.000786106 -0.001353146 12 1 0.000027746 -0.000006594 -0.000201244 13 1 -0.000082721 -0.000150712 -0.000005201 14 6 0.004641524 -0.000249678 0.000325968 15 1 -0.000070582 0.000515949 -0.000136507 16 1 -0.000024407 -0.000102324 -0.000459229 ------------------------------------------------------------------- Cartesian Forces: Max 0.004641524 RMS 0.001034600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000146187 Magnitude of corrector gradient = 0.0055684372 Magnitude of analytic gradient = 0.0071679170 Magnitude of difference = 0.0032742549 Angle between gradients (degrees)= 26.1361 Pt 24 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 -1.501696 -0.006264 -0.282260 2 1 0 -1.935913 0.125967 -1.258342 3 6 0 -0.735848 1.171538 0.264858 4 1 0 -1.214001 2.098379 -0.033927 5 1 0 -0.719362 1.141440 1.348219 6 6 0 -1.606613 -1.168096 0.327712 7 1 0 -2.122661 -1.997619 -0.116044 8 1 0 -1.171552 -1.339769 1.294297 9 6 0 1.501699 -0.005965 0.282252 10 1 0 1.935855 0.126334 1.258350 11 6 0 0.735603 1.171684 -0.264866 12 1 0 1.213589 2.098626 0.033904 13 1 0 0.719115 1.141577 -1.348220 14 6 0 1.606870 -1.167743 -0.327692 15 1 0 2.123114 -1.997166 0.116059 16 1 0 1.171776 -1.339517 -1.294315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076459 0.000000 3 C 1.507673 2.203069 0.000000 4 H 2.138682 2.431206 1.084867 0.000000 5 H 2.141899 3.050466 1.083905 1.752349 0.000000 6 C 1.316407 2.073307 2.497212 3.309801 2.676304 7 H 2.092539 2.418540 3.480215 4.196380 3.737246 8 H 2.091115 3.041150 2.748862 3.686033 2.522653 9 C 3.055987 3.769352 2.528523 3.450110 2.717708 10 H 3.769326 4.617827 3.036029 3.934531 2.844063 11 C 2.528511 3.036036 1.563897 2.170956 2.172528 12 H 3.450115 3.934546 2.170976 2.428538 2.525852 13 H 2.717685 2.844067 2.172518 2.525822 3.056142 14 C 3.318777 3.884727 3.363284 4.325640 3.681353 15 H 4.154708 4.782507 4.270420 5.285104 4.410073 16 H 3.154246 3.436083 3.517875 4.370314 4.088342 6 7 8 9 10 6 C 0.000000 7 H 1.073002 0.000000 8 H 1.073795 1.823852 0.000000 9 C 3.318768 4.154674 3.154289 0.000000 10 H 3.884677 4.782436 3.436091 1.076458 0.000000 11 C 3.363286 4.270399 3.517900 1.507680 2.203077 12 H 4.325660 5.285100 4.370360 2.138688 2.431229 13 H 3.681351 4.410046 4.088349 2.141899 3.050473 14 C 3.279638 3.826603 3.221811 1.316367 2.073258 15 H 3.826620 4.252115 3.560230 2.092525 2.418502 16 H 3.221770 3.560160 3.491718 2.091118 3.041157 11 12 13 14 15 11 C 0.000000 12 H 1.084876 0.000000 13 H 1.083899 1.752346 0.000000 14 C 2.497193 3.309772 2.676293 0.000000 15 H 3.480216 4.196368 3.737250 1.073017 0.000000 16 H 2.748844 3.686020 2.522625 1.073859 1.823924 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): 4.8138238 2.9917542 2.0910166 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 224.0891737846 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) = -231.688120096 A.U. after 9 cycles Convg = 0.4842D-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 -0.001190120 -0.000206242 0.000461508 2 1 0.000068320 0.000080220 -0.000019181 3 6 0.001147014 -0.000720372 0.000493629 4 1 0.000003290 0.000015130 0.000191776 5 1 0.000115118 -0.000174462 0.000124626 6 6 -0.002794633 0.001212428 0.000237057 7 1 -0.000666840 -0.000231853 -0.000201202 8 1 -0.000650543 0.000025453 -0.000275536 9 6 0.001182881 -0.000162246 -0.000434955 10 1 -0.000065425 0.000085385 0.000019523 11 6 -0.001141015 -0.000719033 -0.000486862 12 1 -0.000007644 0.000010342 -0.000192232 13 1 -0.000114493 -0.000175292 -0.000128898 14 6 0.002780285 0.001154657 -0.000300418 15 1 0.000659745 -0.000224069 0.000195290 16 1 0.000674060 0.000029956 0.000315875 ------------------------------------------------------------------- Cartesian Forces: Max 0.002794633 RMS 0.000767097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000112718 Magnitude of corrector gradient = 0.0058718471 Magnitude of analytic gradient = 0.0053146031 Magnitude of difference = 0.0029634653 Angle between gradients (degrees)= 30.2011 Pt 24 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502140 -0.006436 -0.281973 2 1 0 -1.935827 0.125791 -1.258239 3 6 0 -0.733990 1.171257 0.264117 4 1 0 -1.212802 2.098150 -0.034206 5 1 0 -0.718392 1.141282 1.347780 6 6 0 -1.605746 -1.167674 0.327402 7 1 0 -2.125366 -1.997005 -0.115633 8 1 0 -1.174002 -1.339493 1.294218 9 6 0 1.502117 -0.006116 0.282002 10 1 0 1.935721 0.126209 1.258293 11 6 0 0.733741 1.171405 -0.264125 12 1 0 1.212344 2.098402 0.034190 13 1 0 0.718162 1.141400 -1.347791 14 6 0 1.606026 -1.167345 -0.327422 15 1 0 2.125769 -1.996567 0.115643 16 1 0 1.174472 -1.339224 -1.294251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076412 0.000000 3 C 1.508388 2.203402 0.000000 4 H 2.138782 2.431300 1.085075 0.000000 5 H 2.141871 3.050361 1.084189 1.752120 0.000000 6 C 1.315502 2.072743 2.496911 3.309195 2.675788 7 H 2.092473 2.418209 3.481095 4.196391 3.737646 8 H 2.090237 3.040143 2.749288 3.685594 2.522834 9 C 3.056735 3.769509 2.527192 3.449451 2.717180 10 H 3.769470 4.617555 3.034447 3.933485 2.843009 11 C 2.527211 3.034495 1.559895 2.168121 2.169754 12 H 3.449454 3.933516 2.168105 2.426111 2.523755 13 H 2.717212 2.843086 2.169766 2.523786 3.054470 14 C 3.318203 3.883728 3.360752 4.323797 3.679535 15 H 4.156975 4.784194 4.270290 5.285378 4.410613 16 H 3.156784 3.438245 3.517564 4.370621 4.088541 6 7 8 9 10 6 C 0.000000 7 H 1.074279 0.000000 8 H 1.072687 1.823485 0.000000 9 C 3.318146 4.156968 3.156594 0.000000 10 H 3.883643 4.784155 3.438015 1.076414 0.000000 11 C 3.360713 4.270288 3.517459 1.508381 2.203395 12 H 4.323755 5.285368 4.370519 2.138779 2.431306 13 H 3.679490 4.410606 4.088437 2.141869 3.050366 14 C 3.277846 3.828377 3.223026 1.315540 2.072793 15 H 3.828330 4.257421 3.565007 2.092489 2.418252 16 H 3.223167 3.565214 3.495068 2.090240 3.040144 11 12 13 14 15 11 C 0.000000 12 H 1.085070 0.000000 13 H 1.084193 1.752124 0.000000 14 C 2.496926 3.309207 2.675773 0.000000 15 H 3.481093 4.196397 3.737623 1.074266 0.000000 16 H 2.749302 3.685575 2.522812 1.072632 1.823421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8168435 2.9934531 2.0921055 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 224.1559431898 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) = -231.688117890 A.U. after 9 cycles Convg = 0.4355D-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 -0.000421690 0.000879721 -0.000147874 2 1 -0.000019674 0.000090066 -0.000016140 3 6 -0.000649932 -0.000768775 0.001297580 4 1 0.000042310 -0.000064536 0.000210902 5 1 0.000104726 -0.000153505 0.000004403 6 6 -0.004397116 -0.000303228 -0.000094325 7 1 -0.000058312 0.000400535 0.000087447 8 1 -0.000066099 -0.000081245 0.000351382 9 6 0.000428306 0.000836556 0.000120018 10 1 0.000016762 0.000085060 0.000015723 11 6 0.000645868 -0.000769176 -0.001302012 12 1 -0.000039205 -0.000061612 -0.000210744 13 1 -0.000105374 -0.000152787 -0.000001250 14 6 0.004410180 -0.000246489 0.000153823 15 1 0.000064843 0.000394275 -0.000082538 16 1 0.000044406 -0.000084860 -0.000386395 ------------------------------------------------------------------- Cartesian Forces: Max 0.004410180 RMS 0.000990145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000113212 Magnitude of corrector gradient = 0.0055732037 Magnitude of analytic gradient = 0.0068599250 Magnitude of difference = 0.0030421268 Angle between gradients (degrees)= 25.7602 Pt 24 Step number 7 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501669 -0.006231 -0.282258 2 1 0 -1.935807 0.125884 -1.258369 3 6 0 -0.735841 1.171519 0.264802 4 1 0 -1.213763 2.098353 -0.034114 5 1 0 -0.719335 1.141541 1.348164 6 6 0 -1.606468 -1.168112 0.327720 7 1 0 -2.122964 -1.997661 -0.115938 8 1 0 -1.171684 -1.339692 1.294366 9 6 0 1.501671 -0.005931 0.282255 10 1 0 1.935731 0.126262 1.258390 11 6 0 0.735596 1.171664 -0.264810 12 1 0 1.213329 2.098600 0.034097 13 1 0 0.719099 1.141673 -1.348170 14 6 0 1.606727 -1.167762 -0.327707 15 1 0 2.123401 -1.997211 0.115953 16 1 0 1.171957 -1.339439 -1.294386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076440 0.000000 3 C 1.507602 2.203025 0.000000 4 H 2.138631 2.431210 1.084795 0.000000 5 H 2.141892 3.050472 1.083903 1.752324 0.000000 6 C 1.316443 2.073299 2.497163 3.309824 2.676341 7 H 2.092716 2.418599 3.480341 4.196507 3.737426 8 H 2.091112 3.041094 2.748844 3.686025 2.522703 9 C 3.055934 3.769239 2.528469 3.449882 2.717668 10 H 3.769201 4.617671 3.035965 3.934340 2.843982 11 C 2.528458 3.035986 1.563847 2.170709 2.172422 12 H 3.449871 3.934353 2.170706 2.428050 2.525455 13 H 2.717658 2.844015 2.172422 2.525458 3.056028 14 C 3.318636 3.884482 3.363172 4.325375 3.681302 15 H 4.154962 4.782621 4.270629 5.285152 4.410358 16 H 3.154382 3.436083 3.517907 4.370167 4.088437 6 7 8 9 10 6 C 0.000000 7 H 1.073198 0.000000 8 H 1.073722 1.823955 0.000000 9 C 3.318623 4.154940 3.154380 0.000000 10 H 3.884420 4.782555 3.436037 1.076439 0.000000 11 C 3.363169 4.270614 3.517905 1.507607 2.203027 12 H 4.325375 5.285140 4.370173 2.138638 2.431229 13 H 3.681300 4.410344 4.088425 2.141891 3.050476 14 C 3.279360 3.826770 3.221839 1.316413 2.073269 15 H 3.826770 4.252691 3.560698 2.092702 2.418577 16 H 3.221836 3.560688 3.492032 2.091113 3.041101 11 12 13 14 15 11 C 0.000000 12 H 1.084797 0.000000 13 H 1.083901 1.752323 0.000000 14 C 2.497146 3.309801 2.676325 0.000000 15 H 3.480337 4.196498 3.737420 1.073206 0.000000 16 H 2.748831 3.686012 2.522674 1.073763 1.823998 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): 4.8138354 2.9919759 2.0911232 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 224.0922785415 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) = -231.688119016 A.U. after 9 cycles Convg = 0.4065D-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 -0.001180805 -0.000287521 0.000473197 2 1 0.000055374 0.000088796 -0.000026869 3 6 0.001173439 -0.000732451 0.000518607 4 1 -0.000038942 0.000051638 0.000186826 5 1 0.000102391 -0.000176167 0.000126777 6 6 -0.002949144 0.001171309 0.000141675 7 1 -0.000569768 -0.000128533 -0.000154278 8 1 -0.000612453 0.000011331 -0.000237849 9 6 0.001172506 -0.000252655 -0.000453175 10 1 -0.000052541 0.000091340 0.000026889 11 6 -0.001170924 -0.000731500 -0.000516466 12 1 0.000039338 0.000050560 -0.000186905 13 1 -0.000102623 -0.000176215 -0.000128356 14 6 0.002941286 0.001129339 -0.000184909 15 1 0.000565728 -0.000124169 0.000150965 16 1 0.000627140 0.000014899 0.000263871 ------------------------------------------------------------------- Cartesian Forces: Max 0.002949144 RMS 0.000785093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000091475 Magnitude of corrector gradient = 0.0058087296 Magnitude of analytic gradient = 0.0054392861 Magnitude of difference = 0.0027784820 Angle between gradients (degrees)= 28.3588 Pt 24 Step number 8 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502122 -0.006478 -0.281990 2 1 0 -1.935850 0.125747 -1.258256 3 6 0 -0.734061 1.171313 0.264135 4 1 0 -1.213027 2.098175 -0.034233 5 1 0 -0.718537 1.141362 1.347789 6 6 0 -1.605766 -1.167683 0.327427 7 1 0 -2.124759 -1.997126 -0.115707 8 1 0 -1.173689 -1.339476 1.294197 9 6 0 1.502102 -0.006160 0.282012 10 1 0 1.935767 0.126155 1.258296 11 6 0 0.733813 1.171462 -0.264142 12 1 0 1.212593 2.098428 0.034210 13 1 0 0.718296 1.141486 -1.347796 14 6 0 1.606041 -1.167352 -0.327438 15 1 0 2.125176 -1.996686 0.115718 16 1 0 1.174104 -1.339211 -1.294225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076429 0.000000 3 C 1.508430 2.203447 0.000000 4 H 2.138814 2.431291 1.085129 0.000000 5 H 2.141897 3.050377 1.084179 1.752140 0.000000 6 C 1.315495 2.072754 2.496954 3.309210 2.675819 7 H 2.092369 2.418201 3.480995 4.196354 3.737565 8 H 2.090243 3.040195 2.749247 3.685609 2.522815 9 C 3.056708 3.769528 2.527289 3.449661 2.717338 10 H 3.769503 4.617624 3.034582 3.933751 2.843234 11 C 2.527305 3.034614 1.560042 2.168373 2.169919 12 H 3.449680 3.933781 2.168379 2.426585 2.524030 13 H 2.717356 2.843279 2.169920 2.524027 3.054614 14 C 3.318188 3.883751 3.360861 4.323977 3.679702 15 H 4.156488 4.783771 4.270068 5.285260 4.410447 16 H 3.156420 3.437908 3.517429 4.370537 4.088468 6 7 8 9 10 6 C 0.000000 7 H 1.074103 0.000000 8 H 1.072776 1.823422 0.000000 9 C 3.318139 4.156471 3.156281 0.000000 10 H 3.883682 4.783730 3.437743 1.076430 0.000000 11 C 3.360831 4.270061 3.517356 1.508425 2.203447 12 H 4.323957 5.285259 4.370480 2.138811 2.431301 13 H 3.679661 4.410430 4.088387 2.141896 3.050385 14 C 3.277888 3.827822 3.222766 1.315522 2.072783 15 H 3.827792 4.256231 3.564161 2.092383 2.418225 16 H 3.222864 3.564303 3.494576 2.090246 3.040196 11 12 13 14 15 11 C 0.000000 12 H 1.085131 0.000000 13 H 1.084180 1.752144 0.000000 14 C 2.496966 3.309216 2.675809 0.000000 15 H 3.480998 4.196357 3.737554 1.074097 0.000000 16 H 2.749255 3.685591 2.522794 1.072745 1.823390 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): 4.8165781 2.9934799 2.0920803 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 224.1531960322 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) = -231.688117351 A.U. after 8 cycles Convg = 0.9725D-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 -0.000445829 0.000911868 -0.000146783 2 1 -0.000006958 0.000086498 -0.000009127 3 6 -0.000631229 -0.000754330 0.001249671 4 1 0.000075658 -0.000091269 0.000216573 5 1 0.000115564 -0.000156034 0.000007792 6 6 -0.004226181 -0.000241446 -0.000008744 7 1 -0.000153365 0.000314829 0.000047770 8 1 -0.000114712 -0.000069279 0.000304845 9 6 0.000452807 0.000880591 0.000127250 10 1 0.000004245 0.000084249 0.000008970 11 6 0.000630948 -0.000754302 -0.001249691 12 1 -0.000077273 -0.000092058 -0.000216762 13 1 -0.000115392 -0.000156087 -0.000007230 14 6 0.004232616 -0.000203555 0.000045353 15 1 0.000156656 0.000312149 -0.000045601 16 1 0.000102444 -0.000071823 -0.000324286 ------------------------------------------------------------------- Cartesian Forces: Max 0.004232616 RMS 0.000953910 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000089761 Magnitude of corrector gradient = 0.0055755386 Magnitude of analytic gradient = 0.0066088806 Magnitude of difference = 0.0027871734 Angle between gradients (degrees)= 24.6216 Pt 24 Step number 9 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501666 -0.006223 -0.282249 2 1 0 -1.935756 0.125822 -1.258379 3 6 0 -0.735799 1.171508 0.264746 4 1 0 -1.213611 2.098335 -0.034252 5 1 0 -0.719329 1.141615 1.348121 6 6 0 -1.606340 -1.168110 0.327716 7 1 0 -2.123139 -1.997686 -0.115869 8 1 0 -1.171759 -1.339636 1.294391 9 6 0 1.501665 -0.005920 0.282252 10 1 0 1.935665 0.126210 1.258410 11 6 0 0.735554 1.171651 -0.264755 12 1 0 1.213155 2.098581 0.034241 13 1 0 0.719102 1.141742 -1.348130 14 6 0 1.606602 -1.167764 -0.327709 15 1 0 2.123562 -1.997239 0.115883 16 1 0 1.172075 -1.339381 -1.294414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076429 0.000000 3 C 1.507583 2.203012 0.000000 4 H 2.138608 2.431211 1.084764 0.000000 5 H 2.141889 3.050470 1.083912 1.752308 0.000000 6 C 1.316433 2.073276 2.497122 3.309822 2.676349 7 H 2.092806 2.418621 3.480427 4.196581 3.737534 8 H 2.091082 3.041035 2.748831 3.686013 2.522733 9 C 3.055922 3.769186 2.528416 3.449752 2.717669 10 H 3.769139 4.617588 3.035908 3.934233 2.843956 11 C 2.528408 3.035942 1.563730 2.170511 2.172315 12 H 3.449728 3.934245 2.170489 2.427733 2.525185 13 H 2.717671 2.844014 2.172324 2.525217 3.055953 14 C 3.318520 3.884303 3.363040 4.325173 3.681248 15 H 4.155109 4.782682 4.270722 5.285167 4.410538 16 H 3.154470 3.436093 3.517887 4.370057 4.088489 6 7 8 9 10 6 C 0.000000 7 H 1.073334 0.000000 8 H 1.073659 1.824003 0.000000 9 C 3.318501 4.155098 3.154428 0.000000 10 H 3.884232 4.782621 3.435998 1.076428 0.000000 11 C 3.363030 4.270713 3.517860 1.507586 2.203008 12 H 4.325153 5.285149 4.370026 2.138614 2.431225 13 H 3.681243 4.410534 4.088460 2.141887 3.050472 14 C 3.279112 3.826828 3.221806 1.316415 2.073264 15 H 3.826813 4.253020 3.560964 2.092794 2.418617 16 H 3.221837 3.561007 3.492201 2.091082 3.041042 11 12 13 14 15 11 C 0.000000 12 H 1.084759 0.000000 13 H 1.083912 1.752307 0.000000 14 C 2.497109 3.309807 2.676329 0.000000 15 H 3.480419 4.196576 3.737519 1.073336 0.000000 16 H 2.748824 3.686000 2.522706 1.073678 1.824018 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): 4.8138941 2.9921846 2.0912244 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 224.0959227686 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) = -231.688117970 A.U. after 9 cycles Convg = 0.3829D-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 -0.001155529 -0.000296079 0.000459436 2 1 0.000046020 0.000093972 -0.000030671 3 6 0.001143687 -0.000739589 0.000549443 4 1 -0.000059935 0.000068174 0.000185239 5 1 0.000097276 -0.000176569 0.000122782 6 6 -0.003068955 0.001103046 0.000088329 7 1 -0.000503818 -0.000057262 -0.000121724 8 1 -0.000579744 0.000001232 -0.000203641 9 6 0.001147461 -0.000273209 -0.000447412 10 1 -0.000043483 0.000094137 0.000030469 11 6 -0.001144762 -0.000739167 -0.000551177 12 1 0.000064484 0.000070470 -0.000184988 13 1 -0.000098154 -0.000175952 -0.000122084 14 6 0.003066771 0.001079115 -0.000110543 15 1 0.000502666 -0.000056049 0.000120823 16 1 0.000586015 0.000003730 0.000215720 ------------------------------------------------------------------- Cartesian Forces: Max 0.003068955 RMS 0.000794491 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000074271 Magnitude of corrector gradient = 0.0057595039 Magnitude of analytic gradient = 0.0055043957 Magnitude of difference = 0.0025529366 Angle between gradients (degrees)= 26.0729 Pt 24 Step number 10 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 -1.502094 -0.006495 -0.282010 2 1 0 -1.935864 0.125715 -1.258269 3 6 0 -0.734151 1.171355 0.264151 4 1 0 -1.213167 2.098194 -0.034283 5 1 0 -0.718654 1.141442 1.347792 6 6 0 -1.605770 -1.167706 0.327451 7 1 0 -2.124333 -1.997229 -0.115745 8 1 0 -1.173420 -1.339466 1.294185 9 6 0 1.502078 -0.006180 0.282025 10 1 0 1.935798 0.126114 1.258297 11 6 0 0.733904 1.171505 -0.264158 12 1 0 1.212752 2.098447 0.034255 13 1 0 0.718406 1.141571 -1.347797 14 6 0 1.606040 -1.167371 -0.327456 15 1 0 2.124760 -1.996786 0.115757 16 1 0 1.173788 -1.339204 -1.294209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076438 0.000000 3 C 1.508429 2.203461 0.000000 4 H 2.138823 2.431276 1.085149 0.000000 5 H 2.141913 3.050386 1.084165 1.752155 0.000000 6 C 1.315523 2.072778 2.496984 3.309243 2.675861 7 H 2.092330 2.418217 3.480926 4.196349 3.737530 8 H 2.090270 3.040247 2.749209 3.685636 2.522814 9 C 3.056662 3.769528 2.527376 3.449781 2.717452 10 H 3.769513 4.617669 3.034713 3.933934 2.843416 11 C 2.527388 3.034731 1.560223 2.168566 2.170072 12 H 3.449811 3.933964 2.168591 2.426887 2.524196 13 H 2.717458 2.843435 2.170065 2.524166 3.054724 14 C 3.318161 3.883757 3.360972 4.324094 3.679847 15 H 4.156146 4.783474 4.269955 5.285180 4.410373 16 H 3.156106 3.437617 3.517332 4.370431 4.088412 6 7 8 9 10 6 C 0.000000 7 H 1.073983 0.000000 8 H 1.072848 1.823400 0.000000 9 C 3.318121 4.156122 3.156012 0.000000 10 H 3.883702 4.783433 3.437506 1.076439 0.000000 11 C 3.360950 4.269943 3.517285 1.508426 2.203466 12 H 4.324093 5.285186 4.370410 2.138820 2.431290 13 H 3.679811 4.410349 4.088351 2.141913 3.050396 14 C 3.277900 3.827423 3.222535 1.315538 2.072789 15 H 3.827407 4.255395 3.563531 2.092342 2.418224 16 H 3.222597 3.563618 3.494162 2.090273 3.040247 11 12 13 14 15 11 C 0.000000 12 H 1.085158 0.000000 13 H 1.084162 1.752158 0.000000 14 C 2.496992 3.309241 2.675856 0.000000 15 H 3.480932 4.196348 3.737527 1.073982 0.000000 16 H 2.749211 3.685618 2.522794 1.072838 1.823394 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): 4.8163244 2.9935079 2.0920582 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 224.1503752893 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) = -231.688116682 A.U. after 9 cycles Convg = 0.3512D-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 -0.000480263 0.000889141 -0.000125998 2 1 0.000001518 0.000084798 -0.000006088 3 6 -0.000572175 -0.000744005 0.001203004 4 1 0.000090415 -0.000101843 0.000219430 5 1 0.000120648 -0.000158614 0.000013975 6 6 -0.004096722 -0.000163593 0.000037316 7 1 -0.000217224 0.000257041 0.000020649 8 1 -0.000154819 -0.000060793 0.000266427 9 6 0.000486506 0.000870853 0.000114999 10 1 -0.000003867 0.000084807 0.000006094 11 6 0.000575426 -0.000743346 -0.001199465 12 1 -0.000095874 -0.000105790 -0.000219923 13 1 -0.000119891 -0.000159287 -0.000015529 14 6 0.004097978 -0.000144443 -0.000021644 15 1 0.000217756 0.000257355 -0.000020779 16 1 0.000150588 -0.000062280 -0.000272468 ------------------------------------------------------------------- Cartesian Forces: Max 0.004097978 RMS 0.000923975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000070899 Magnitude of corrector gradient = 0.0055741349 Magnitude of analytic gradient = 0.0064014845 Magnitude of difference = 0.0025110322 Angle between gradients (degrees)= 22.8920 Pt 24 Step number 11 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 -1.501673 -0.006229 -0.282237 2 1 0 -1.935737 0.125773 -1.258378 3 6 0 -0.735736 1.171502 0.264693 4 1 0 -1.213518 2.098321 -0.034359 5 1 0 -0.719326 1.141675 1.348081 6 6 0 -1.606229 -1.168100 0.327706 7 1 0 -2.123223 -1.997704 -0.115823 8 1 0 -1.171796 -1.339594 1.294393 9 6 0 1.501669 -0.005923 0.282246 10 1 0 1.935635 0.126170 1.258418 11 6 0 0.735491 1.171645 -0.264701 12 1 0 1.213045 2.098567 0.034352 13 1 0 0.719106 1.141798 -1.348093 14 6 0 1.606494 -1.167758 -0.327705 15 1 0 2.123637 -1.997260 0.115836 16 1 0 1.172149 -1.339339 -1.294417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.507595 2.203020 0.000000 4 H 2.138600 2.431207 1.084758 0.000000 5 H 2.141889 3.050465 1.083923 1.752295 0.000000 6 C 1.316399 2.073245 2.497091 3.309806 2.676344 7 H 2.092842 2.418623 3.480486 4.196620 3.737598 8 H 2.091039 3.040978 2.748824 3.685998 2.522758 9 C 3.055930 3.769168 2.528364 3.449685 2.717684 10 H 3.769116 4.617551 3.035858 3.934185 2.843960 11 C 2.528359 3.035902 1.563575 2.170350 2.172201 12 H 3.449651 3.934196 2.170312 2.427535 2.524992 13 H 2.717697 2.844037 2.172217 2.525048 3.055886 14 C 3.318421 3.884169 3.362903 4.325019 3.681192 15 H 4.155182 4.782703 4.270741 5.285162 4.410644 16 H 3.154523 3.436103 3.517836 4.369972 4.088508 6 7 8 9 10 6 C 0.000000 7 H 1.073426 0.000000 8 H 1.073604 1.824015 0.000000 9 C 3.318396 4.155177 3.154447 0.000000 10 H 3.884090 4.782646 3.435969 1.076423 0.000000 11 C 3.362886 4.270736 3.517789 1.507597 2.203011 12 H 4.324983 5.285137 4.369911 2.138606 2.431219 13 H 3.681184 4.410646 4.088465 2.141886 3.050466 14 C 3.278895 3.826812 3.221742 1.316392 2.073251 15 H 3.826787 4.253174 3.561095 2.092835 2.418634 16 H 3.221799 3.561180 3.492279 2.091040 3.040985 11 12 13 14 15 11 C 0.000000 12 H 1.084747 0.000000 13 H 1.083926 1.752295 0.000000 14 C 2.497082 3.309799 2.676322 0.000000 15 H 3.480476 4.196619 3.737577 1.073424 0.000000 16 H 2.748822 3.685986 2.522731 1.073605 1.824008 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): 4.8139700 2.9923810 2.0913190 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 224.0997450882 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) = -231.688116996 A.U. after 9 cycles Convg = 0.3375D-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 -0.001122837 -0.000264484 0.000433144 2 1 0.000039579 0.000097047 -0.000032011 3 6 0.001081235 -0.000743145 0.000581964 4 1 -0.000067070 0.000072323 0.000185759 5 1 0.000095581 -0.000176616 0.000117576 6 6 -0.003161055 0.001025632 0.000061428 7 1 -0.000460356 -0.000008939 -0.000099702 8 1 -0.000551707 -0.000005986 -0.000173131 9 6 0.001115810 -0.000254086 -0.000429094 10 1 -0.000037388 0.000095301 0.000031711 11 6 -0.001085466 -0.000743387 -0.000586832 12 1 0.000074937 0.000077401 -0.000185232 13 1 -0.000096945 -0.000175461 -0.000115012 14 6 0.003163008 0.001019128 -0.000064916 15 1 0.000461584 -0.000010274 0.000100760 16 1 0.000551093 -0.000004452 0.000173588 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163008 RMS 0.000798142 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000059203 Magnitude of corrector gradient = 0.0057196016 Magnitude of analytic gradient = 0.0055296869 Magnitude of difference = 0.0023003636 Angle between gradients (degrees)= 23.5209 Pt 24 Step number 12 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 -1.502061 -0.006499 -0.282029 2 1 0 -1.935868 0.125690 -1.258280 3 6 0 -0.734249 1.171387 0.264167 4 1 0 -1.213251 2.098208 -0.034344 5 1 0 -0.718756 1.141517 1.347795 6 6 0 -1.605763 -1.167733 0.327475 7 1 0 -2.124026 -1.997317 -0.115761 8 1 0 -1.173186 -1.339459 1.294180 9 6 0 1.502050 -0.006185 0.282039 10 1 0 1.935816 0.126081 1.258298 11 6 0 0.734002 1.171538 -0.264174 12 1 0 1.212852 2.098461 0.034312 13 1 0 0.718502 1.141649 -1.347797 14 6 0 1.606029 -1.167395 -0.327473 15 1 0 2.124461 -1.996872 0.115774 16 1 0 1.173516 -1.339199 -1.294200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076442 0.000000 3 C 1.508404 2.203456 0.000000 4 H 2.138820 2.431260 1.085149 0.000000 5 H 2.141922 3.050392 1.084150 1.752167 0.000000 6 C 1.315567 2.072808 2.497004 3.309283 2.675905 7 H 2.092329 2.418245 3.480877 4.196363 3.737519 8 H 2.090306 3.040295 2.749171 3.685666 2.522820 9 C 3.056608 3.769516 2.527455 3.449845 2.717542 10 H 3.769507 4.617694 3.034832 3.934060 2.843567 11 C 2.527463 3.034840 1.560419 2.168717 2.170220 12 H 3.449881 3.934089 2.168756 2.427074 2.524300 13 H 2.717537 2.843566 2.170207 2.524249 3.054820 14 C 3.318127 3.883748 3.361077 4.324168 3.679976 15 H 4.155899 4.783258 4.269907 5.285124 4.410356 16 H 3.155835 3.437362 3.517260 4.370316 4.088372 6 7 8 9 10 6 C 0.000000 7 H 1.073900 0.000000 8 H 1.072908 1.823404 0.000000 9 C 3.318095 4.155872 3.155778 0.000000 10 H 3.883705 4.783217 3.437293 1.076443 0.000000 11 C 3.361062 4.269893 3.517235 1.508402 2.203465 12 H 4.324183 5.285137 4.370325 2.138818 2.431275 13 H 3.679944 4.410327 4.088327 2.141923 3.050403 14 C 3.277890 3.827127 3.222328 1.315570 2.072802 15 H 3.827121 4.254791 3.563047 2.092336 2.418238 16 H 3.222363 3.563092 3.493811 2.090308 3.040295 11 12 13 14 15 11 C 0.000000 12 H 1.085163 0.000000 13 H 1.084145 1.752169 0.000000 14 C 2.497007 3.309274 2.675902 0.000000 15 H 3.480884 4.196358 3.737522 1.073905 0.000000 16 H 2.749168 3.685648 2.522800 1.072914 1.823418 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): 4.8160895 2.9935373 2.0920404 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 224.1476619294 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) = -231.688115961 A.U. after 8 cycles Convg = 0.9808D-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 -0.000518392 0.000838849 -0.000096489 2 1 0.000007063 0.000084315 -0.000005317 3 6 -0.000492425 -0.000737368 0.001159065 4 1 0.000093644 -0.000102471 0.000220407 5 1 0.000123025 -0.000160894 0.000020254 6 6 -0.003997128 -0.000082869 0.000060292 7 1 -0.000260059 0.000218172 0.000002240 8 1 -0.000188564 -0.000054743 0.000233888 9 6 0.000523293 0.000833099 0.000093347 10 1 -0.000009037 0.000086012 0.000005373 11 6 0.000498644 -0.000735995 -0.001152743 12 1 -0.000102013 -0.000108903 -0.000221156 13 1 -0.000121843 -0.000162050 -0.000023491 14 6 0.003994881 -0.000080569 -0.000061983 15 1 0.000258454 0.000220746 -0.000004110 16 1 0.000190456 -0.000055333 -0.000229577 ------------------------------------------------------------------- Cartesian Forces: Max 0.003997128 RMS 0.000899270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000055065 Magnitude of corrector gradient = 0.0055702904 Magnitude of analytic gradient = 0.0062303219 Magnitude of difference = 0.0022268939 Angle between gradients (degrees)= 20.7993 Pt 24 Step number 13 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 -1.501686 -0.006244 -0.282225 2 1 0 -1.935738 0.125732 -1.258371 3 6 0 -0.735664 1.171501 0.264641 4 1 0 -1.213463 2.098310 -0.034444 5 1 0 -0.719324 1.141726 1.348044 6 6 0 -1.606131 -1.168085 0.327694 7 1 0 -2.123248 -1.997718 -0.115793 8 1 0 -1.171810 -1.339563 1.294381 9 6 0 1.501679 -0.005935 0.282239 10 1 0 1.935626 0.126136 1.258418 11 6 0 0.735418 1.171644 -0.264650 12 1 0 1.212978 2.098557 0.034440 13 1 0 0.719109 1.141847 -1.348058 14 6 0 1.606399 -1.167747 -0.327698 15 1 0 2.123656 -1.997276 0.115804 16 1 0 1.172190 -1.339306 -1.294407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076421 0.000000 3 C 1.507625 2.203038 0.000000 4 H 2.138601 2.431202 1.084767 0.000000 5 H 2.141892 3.050460 1.083935 1.752284 0.000000 6 C 1.316353 2.073212 2.497069 3.309784 2.676335 7 H 2.092847 2.418613 3.480527 4.196638 3.737637 8 H 2.090991 3.040924 2.748823 3.685984 2.522779 9 C 3.055948 3.769171 2.528313 3.449657 2.717704 10 H 3.769114 4.617542 3.035815 3.934175 2.843979 11 C 2.528312 3.035867 1.563404 2.170218 2.172084 12 H 3.449618 3.934185 2.170169 2.427419 2.524851 13 H 2.717727 2.844071 2.172105 2.524924 3.055822 14 C 3.318335 3.884067 3.362768 4.324899 3.681136 15 H 4.155206 4.782698 4.270716 5.285146 4.410700 16 H 3.154549 3.436110 3.517768 4.369903 4.088507 6 7 8 9 10 6 C 0.000000 7 H 1.073490 0.000000 8 H 1.073556 1.824005 0.000000 9 C 3.318304 4.155205 3.154447 0.000000 10 H 3.883980 4.782643 3.435946 1.076420 0.000000 11 C 3.362745 4.270713 3.517706 1.507625 2.203026 12 H 4.324850 5.285115 4.369820 2.138607 2.431211 13 H 3.681123 4.410707 4.088453 2.141888 3.050459 14 C 3.278702 3.826751 3.221661 1.316358 2.073232 15 H 3.826717 4.253214 3.561141 2.092844 2.418636 16 H 3.221738 3.561257 3.492300 2.090993 3.040933 11 12 13 14 15 11 C 0.000000 12 H 1.084752 0.000000 13 H 1.083940 1.752285 0.000000 14 C 2.497064 3.309783 2.676311 0.000000 15 H 3.480517 4.196642 3.737611 1.073484 0.000000 16 H 2.748825 3.685973 2.522752 1.073543 1.823981 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): 4.8140484 2.9925654 2.0914065 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 224.1035112488 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) = -231.688116071 A.U. after 8 cycles Convg = 0.9262D-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 -0.001087649 -0.000212923 0.000401743 2 1 0.000035205 0.000098772 -0.000031897 3 6 0.001002432 -0.000744064 0.000614091 4 1 -0.000065740 0.000069044 0.000187512 5 1 0.000095497 -0.000176598 0.000112548 6 6 -0.003232850 0.000948150 0.000049915 7 1 -0.000431962 0.000024021 -0.000084784 8 1 -0.000527444 -0.000011239 -0.000145860 9 6 0.001082097 -0.000214176 -0.000404886 10 1 -0.000033333 0.000095623 0.000031606 11 6 -0.001009319 -0.000744980 -0.000621373 12 1 0.000076059 0.000076240 -0.000186759 13 1 -0.000097223 -0.000175027 -0.000108507 14 6 0.003237492 0.000956849 -0.000038198 15 1 0.000434999 0.000020789 0.000087301 16 1 0.000521739 -0.000010481 0.000137548 ------------------------------------------------------------------- Cartesian Forces: Max 0.003237492 RMS 0.000798675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000046076 Magnitude of corrector gradient = 0.0056870184 Magnitude of analytic gradient = 0.0055333861 Magnitude of difference = 0.0020382855 Angle between gradients (degrees)= 20.8746 Pt 24 Step number 14 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 -1.502028 -0.006494 -0.282048 2 1 0 -1.935867 0.125668 -1.258290 3 6 0 -0.734347 1.171413 0.264183 4 1 0 -1.213301 2.098219 -0.034407 5 1 0 -0.718847 1.141585 1.347797 6 6 0 -1.605748 -1.167763 0.327496 7 1 0 -2.123797 -1.997392 -0.115764 8 1 0 -1.172980 -1.339453 1.294178 9 6 0 1.502020 -0.006184 0.282053 10 1 0 1.935824 0.126054 1.258300 11 6 0 0.734100 1.171564 -0.264190 12 1 0 1.212913 2.098472 0.034373 13 1 0 0.718588 1.141720 -1.347797 14 6 0 1.606010 -1.167421 -0.327490 15 1 0 2.124237 -1.996945 0.115779 16 1 0 1.173284 -1.339195 -1.294195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076443 0.000000 3 C 1.508366 2.203442 0.000000 4 H 2.138810 2.431244 1.085137 0.000000 5 H 2.141927 3.050395 1.084136 1.752177 0.000000 6 C 1.315616 2.072838 2.497016 3.309324 2.675947 7 H 2.092348 2.418277 3.480842 4.196386 3.737522 8 H 2.090345 3.040340 2.749134 3.685696 2.522828 9 C 3.056552 3.769496 2.527526 3.449873 2.717615 10 H 3.769492 4.617706 3.034940 3.934148 2.843693 11 C 2.527530 3.034939 1.560614 2.168839 2.170359 12 H 3.449914 3.934176 2.168887 2.427188 2.524363 13 H 2.717601 2.843678 2.170341 2.524298 3.054906 14 C 3.318089 3.883730 3.361174 4.324213 3.680089 15 H 4.155714 4.783094 4.269897 5.285082 4.410370 16 H 3.155603 3.437140 3.517208 4.370203 4.088343 6 7 8 9 10 6 C 0.000000 7 H 1.073844 0.000000 8 H 1.072958 1.823424 0.000000 9 C 3.318064 4.155685 3.155571 0.000000 10 H 3.883695 4.783054 3.437101 1.076444 0.000000 11 C 3.361165 4.269882 3.517197 1.508367 2.203453 12 H 4.324240 5.285099 4.370231 2.138809 2.431261 13 H 3.680062 4.410338 4.088311 2.141929 3.050407 14 C 3.277864 3.826897 3.222140 1.315609 2.072820 15 H 3.826899 4.254339 3.562662 2.092351 2.418260 16 H 3.222156 3.562677 3.493513 2.090345 3.040338 11 12 13 14 15 11 C 0.000000 12 H 1.085154 0.000000 13 H 1.084129 1.752178 0.000000 14 C 2.497015 3.309309 2.675944 0.000000 15 H 3.480848 4.196377 3.737529 1.073851 0.000000 16 H 2.749128 3.685678 2.522808 1.072976 1.823451 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): 4.8158755 2.9935695 2.0920275 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 224.1451749589 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) = -231.688115198 A.U. after 8 cycles Convg = 0.8504D-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 -0.000556486 0.000776935 -0.000064257 2 1 0.000010675 0.000084534 -0.000005820 3 6 -0.000404871 -0.000733411 0.001118775 4 1 0.000090205 -0.000097467 0.000220256 5 1 0.000123978 -0.000162802 0.000025945 6 6 -0.003919235 -0.000005796 0.000070094 7 1 -0.000289042 0.000191783 -0.000010336 8 1 -0.000217225 -0.000050303 0.000205952 9 6 0.000559775 0.000782203 0.000067801 10 1 -0.000012327 0.000087402 0.000005834 11 6 0.000413442 -0.000731297 -0.001110364 12 1 -0.000100611 -0.000105705 -0.000221211 13 1 -0.000122496 -0.000164317 -0.000030478 14 6 0.003914907 -0.000017517 -0.000085185 15 1 0.000285898 0.000195961 0.000007231 16 1 0.000223415 -0.000050203 -0.000194237 ------------------------------------------------------------------- Cartesian Forces: Max 0.003919235 RMS 0.000879141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000041929 Magnitude of corrector gradient = 0.0055658073 Magnitude of analytic gradient = 0.0060908653 Magnitude of difference = 0.0019488932 Angle between gradients (degrees)= 18.5500 Pt 24 Step number 15 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 -1.501700 -0.006262 -0.282213 2 1 0 -1.935749 0.125698 -1.258363 3 6 0 -0.735590 1.171503 0.264593 4 1 0 -1.213434 2.098302 -0.034513 5 1 0 -0.719321 1.141770 1.348009 6 6 0 -1.606043 -1.168070 0.327681 7 1 0 -2.123237 -1.997730 -0.115772 8 1 0 -1.171809 -1.339537 1.294363 9 6 0 1.501690 -0.005950 0.282231 10 1 0 1.935631 0.126107 1.258415 11 6 0 0.735344 1.171646 -0.264602 12 1 0 1.212939 2.098550 0.034511 13 1 0 0.719110 1.141889 -1.348025 14 6 0 1.606314 -1.167735 -0.327690 15 1 0 2.123641 -1.997290 0.115782 16 1 0 1.172209 -1.339280 -1.294390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076420 0.000000 3 C 1.507664 2.203062 0.000000 4 H 2.138607 2.431196 1.084784 0.000000 5 H 2.141896 3.050455 1.083946 1.752275 0.000000 6 C 1.316305 2.073181 2.497052 3.309761 2.676323 7 H 2.092835 2.418598 3.480557 4.196645 3.737659 8 H 2.090943 3.040876 2.748824 3.685971 2.522798 9 C 3.055969 3.769184 2.528266 3.449652 2.717726 10 H 3.769124 4.617548 3.035779 3.934187 2.844005 11 C 2.528268 3.035837 1.563232 2.170108 2.171971 12 H 3.449610 3.934197 2.170051 2.427355 2.524744 13 H 2.717756 2.844109 2.171996 2.524830 3.055762 14 C 3.318258 3.883984 3.362640 4.324804 3.681081 15 H 4.155201 4.782677 4.270667 5.285124 4.410727 16 H 3.154557 3.436111 3.517692 4.369846 4.088492 6 7 8 9 10 6 C 0.000000 7 H 1.073534 0.000000 8 H 1.073514 1.823983 0.000000 9 C 3.318222 4.155200 3.154435 0.000000 10 H 3.883892 4.782623 3.435926 1.076419 0.000000 11 C 3.362613 4.270665 3.517619 1.507662 2.203048 12 H 4.324745 5.285089 4.369747 2.138612 2.431204 13 H 3.681065 4.410736 4.088430 2.141892 3.050453 14 C 3.278529 3.826663 3.221574 1.316318 2.073211 15 H 3.826624 4.253186 3.561135 2.092836 2.418631 16 H 3.221664 3.561273 3.492286 2.090948 3.040886 11 12 13 14 15 11 C 0.000000 12 H 1.084766 0.000000 13 H 1.083953 1.752276 0.000000 14 C 2.497052 3.309765 2.676299 0.000000 15 H 3.480548 4.196652 3.737631 1.073526 0.000000 16 H 2.748829 3.685962 2.522772 1.073492 1.823948 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): 4.8141212 2.9927382 2.0914872 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 224.1070806141 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) = -231.688115161 A.U. after 8 cycles Convg = 0.7991D-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 -0.001052970 -0.000153759 0.000369480 2 1 0.000032223 0.000099666 -0.000030967 3 6 0.000918383 -0.000743238 0.000644590 4 1 -0.000059696 0.000061744 0.000189847 5 1 0.000096207 -0.000176584 0.000107990 6 6 -0.003290028 0.000875264 0.000046921 7 1 -0.000413282 0.000046881 -0.000074532 8 1 -0.000506335 -0.000015188 -0.000121600 9 6 0.001049010 -0.000165016 -0.000378632 10 1 -0.000030614 0.000095567 0.000030755 11 6 -0.000927304 -0.000744819 -0.000653652 12 1 0.000071708 0.000070463 -0.000188921 13 1 -0.000098194 -0.000174707 -0.000102831 14 6 0.003296154 0.000896350 -0.000023690 15 1 0.000417569 0.000042375 0.000078051 16 1 0.000497168 -0.000014999 0.000107191 ------------------------------------------------------------------- Cartesian Forces: Max 0.003296154 RMS 0.000797920 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000035061 Magnitude of corrector gradient = 0.0056608401 Magnitude of analytic gradient = 0.0055281510 Magnitude of difference = 0.0017819055 Angle between gradients (degrees)= 18.2773 Pt 24 Step number 16 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 -1.501995 -0.006486 -0.282065 2 1 0 -1.935862 0.125648 -1.258297 3 6 0 -0.734440 1.171435 0.264197 4 1 0 -1.213330 2.098229 -0.034470 5 1 0 -0.718927 1.141646 1.347799 6 6 0 -1.605726 -1.167791 0.327515 7 1 0 -2.123620 -1.997458 -0.115762 8 1 0 -1.172798 -1.339448 1.294179 9 6 0 1.501990 -0.006178 0.282066 10 1 0 1.935827 0.126031 1.258303 11 6 0 0.734194 1.171585 -0.264204 12 1 0 1.212949 2.098481 0.034434 13 1 0 0.718665 1.141783 -1.347798 14 6 0 1.605985 -1.167447 -0.327505 15 1 0 2.124062 -1.997010 0.115777 16 1 0 1.173085 -1.339191 -1.294193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076443 0.000000 3 C 1.508324 2.203423 0.000000 4 H 2.138798 2.431230 1.085120 0.000000 5 H 2.141929 3.050397 1.084123 1.752185 0.000000 6 C 1.315666 2.072866 2.497024 3.309365 2.675984 7 H 2.092377 2.418310 3.480815 4.196414 3.737532 8 H 2.090383 3.040379 2.749101 3.685726 2.522836 9 C 3.056496 3.769473 2.527590 3.449882 2.717676 10 H 3.769471 4.617711 3.035035 3.934211 2.843801 11 C 2.527590 3.035030 1.560798 2.168938 2.170486 12 H 3.449924 3.934239 2.168992 2.427256 2.524402 13 H 2.717654 2.843775 2.170466 2.524327 3.054983 14 C 3.318047 3.883704 3.361260 4.324240 3.680187 15 H 4.155568 4.782964 4.269906 5.285048 4.410400 16 H 3.155401 3.436946 3.517168 4.370095 4.088323 6 7 8 9 10 6 C 0.000000 7 H 1.073804 0.000000 8 H 1.073001 1.823450 0.000000 9 C 3.318028 4.155539 3.155388 0.000000 10 H 3.883676 4.782924 3.436927 1.076444 0.000000 11 C 3.361255 4.269891 3.517167 1.508326 2.203436 12 H 4.324275 5.285070 4.370138 2.138798 2.431248 13 H 3.680164 4.410367 4.088299 2.141931 3.050409 14 C 3.277826 3.826710 3.221968 1.315651 2.072840 15 H 3.826716 4.253987 3.562345 2.092375 2.418284 16 H 3.221973 3.562342 3.493256 2.090382 3.040376 11 12 13 14 15 11 C 0.000000 12 H 1.085139 0.000000 13 H 1.084115 1.752185 0.000000 14 C 2.497018 3.309345 2.675982 0.000000 15 H 3.480820 4.196402 3.737541 1.073813 0.000000 16 H 2.749091 3.685706 2.522816 1.073027 1.823485 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): 4.8156821 2.9936062 2.0920197 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 224.1429808739 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) = -231.688114390 A.U. after 8 cycles Convg = 0.7300D-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 -0.000592451 0.000712630 -0.000032577 2 1 0.000013080 0.000085129 -0.000006942 3 6 -0.000317620 -0.000731347 0.001082623 4 1 0.000083285 -0.000089621 0.000219476 5 1 0.000124113 -0.000164362 0.000030968 6 6 -0.003857380 0.000064695 0.000072657 7 1 -0.000308959 0.000173530 -0.000019067 8 1 -0.000241625 -0.000046951 0.000181827 9 6 0.000594135 0.000727046 0.000041500 10 1 -0.000014480 0.000088743 0.000006860 11 6 0.000327945 -0.000728528 -0.001072715 12 1 -0.000095047 -0.000099121 -0.000220587 13 1 -0.000122424 -0.000166134 -0.000036456 14 6 0.003852038 0.000041940 -0.000097503 15 1 0.000304811 0.000178712 0.000015170 16 1 0.000250579 -0.000046362 -0.000165232 ------------------------------------------------------------------- Cartesian Forces: Max 0.003857380 RMS 0.000862999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000031354 Magnitude of corrector gradient = 0.0055619125 Magnitude of analytic gradient = 0.0059790306 Magnitude of difference = 0.0016875617 Angle between gradients (degrees)= 16.3017 Pt 24 Step number 17 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 -1.501713 -0.006281 -0.282203 2 1 0 -1.935764 0.125668 -1.258353 3 6 0 -0.735519 1.171506 0.264549 4 1 0 -1.213420 2.098296 -0.034571 5 1 0 -0.719319 1.141809 1.347977 6 6 0 -1.605964 -1.168056 0.327670 7 1 0 -2.123205 -1.997742 -0.115756 8 1 0 -1.171799 -1.339517 1.294342 9 6 0 1.501701 -0.005967 0.282224 10 1 0 1.935642 0.126081 1.258409 11 6 0 0.735273 1.171650 -0.264558 12 1 0 1.212919 2.098544 0.034571 13 1 0 0.719111 1.141927 -1.347994 14 6 0 1.606237 -1.167723 -0.327681 15 1 0 2.123607 -1.997303 0.115766 16 1 0 1.172211 -1.339260 -1.294371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076420 0.000000 3 C 1.507704 2.203088 0.000000 4 H 2.138616 2.431190 1.084805 0.000000 5 H 2.141900 3.050449 1.083956 1.752267 0.000000 6 C 1.316258 2.073152 2.497040 3.309738 2.676312 7 H 2.092815 2.418581 3.480580 4.196645 3.737672 8 H 2.090899 3.040833 2.748827 3.685960 2.522815 9 C 3.055989 3.769200 2.528222 3.449661 2.717747 10 H 3.769139 4.617562 3.035749 3.934211 2.844036 11 C 2.528228 3.035810 1.563069 2.170016 2.171865 12 H 3.449617 3.934222 2.169954 2.427324 2.524663 13 H 2.717784 2.844148 2.171892 2.524756 3.055706 14 C 3.318187 3.883913 3.362521 4.324726 3.681029 15 H 4.155177 4.782647 4.270608 5.285100 4.410737 16 H 3.154551 3.436106 3.517615 4.369797 4.088471 6 7 8 9 10 6 C 0.000000 7 H 1.073566 0.000000 8 H 1.073478 1.823955 0.000000 9 C 3.318146 4.155177 3.154416 0.000000 10 H 3.883817 4.782592 3.435906 1.076420 0.000000 11 C 3.362491 4.270606 3.517535 1.507701 2.203072 12 H 4.324660 5.285062 4.369688 2.138620 2.431197 13 H 3.681011 4.410747 4.088404 2.141896 3.050447 14 C 3.278371 3.826562 3.221483 1.316278 2.073190 15 H 3.826520 4.253118 3.561099 2.092820 2.418620 16 H 3.221581 3.561250 3.492252 2.090905 3.040845 11 12 13 14 15 11 C 0.000000 12 H 1.084785 0.000000 13 H 1.083964 1.752269 0.000000 14 C 2.497043 3.309747 2.676287 0.000000 15 H 3.480572 4.196655 3.737643 1.073556 0.000000 16 H 2.748835 3.685952 2.522789 1.073449 1.823914 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): 4.8141843 2.9929005 2.0915617 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 224.1103866571 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) = -231.688114245 A.U. after 8 cycles Convg = 0.6848D-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 -0.001020460 -0.000094058 0.000338718 2 1 0.000030138 0.000100027 -0.000029663 3 6 0.000835897 -0.000741515 0.000672791 4 1 -0.000051441 0.000052654 0.000192348 5 1 0.000097309 -0.000176563 0.000103881 6 6 -0.003336547 0.000809189 0.000048294 7 1 -0.000400732 0.000063132 -0.000067316 8 1 -0.000487941 -0.000018229 -0.000100167 9 6 0.001018024 -0.000113446 -0.000352609 10 1 -0.000028727 0.000095343 0.000029567 11 6 -0.000846321 -0.000743716 -0.000683108 12 1 0.000064542 0.000062396 -0.000191291 13 1 -0.000099476 -0.000174468 -0.000097911 14 6 0.003343281 0.000839851 -0.000016854 15 1 0.000405818 0.000057840 0.000071457 16 1 0.000476636 -0.000018438 0.000081862 ------------------------------------------------------------------- Cartesian Forces: Max 0.003343281 RMS 0.000796927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000026175 Magnitude of corrector gradient = 0.0056402230 Magnitude of analytic gradient = 0.0055212737 Magnitude of difference = 0.0015413836 Angle between gradients (degrees)= 15.8289 Pt 24 Step number 18 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 -1.501964 -0.006477 -0.282080 2 1 0 -1.935857 0.125631 -1.258303 3 6 0 -0.734525 1.171453 0.264209 4 1 0 -1.213346 2.098237 -0.034529 5 1 0 -0.718998 1.141701 1.347801 6 6 0 -1.605700 -1.167818 0.327531 7 1 0 -2.123477 -1.997515 -0.115756 8 1 0 -1.172636 -1.339444 1.294180 9 6 0 1.501961 -0.006171 0.282079 10 1 0 1.935826 0.126011 1.258306 11 6 0 0.734279 1.171603 -0.264216 12 1 0 1.212970 2.098488 0.034493 13 1 0 0.718734 1.141839 -1.347799 14 6 0 1.605957 -1.167472 -0.327518 15 1 0 2.123919 -1.997066 0.115772 16 1 0 1.172912 -1.339187 -1.294193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076442 0.000000 3 C 1.508282 2.203403 0.000000 4 H 2.138786 2.431218 1.085100 0.000000 5 H 2.141930 3.050397 1.084111 1.752192 0.000000 6 C 1.315712 2.072892 2.497028 3.309403 2.676018 7 H 2.092409 2.418339 3.480793 4.196442 3.737545 8 H 2.090419 3.040414 2.749070 3.685753 2.522845 9 C 3.056443 3.769449 2.527645 3.449879 2.717726 10 H 3.769448 4.617711 3.035120 3.934258 2.843893 11 C 2.527642 3.035111 1.560967 2.169021 2.170600 12 H 3.449922 3.934285 2.169078 2.427297 2.524424 13 H 2.717698 2.843861 2.170577 2.524343 3.055049 14 C 3.318003 3.883674 3.361335 4.324254 3.680270 15 H 4.155449 4.782856 4.269924 5.285020 4.410434 16 H 3.155226 3.436776 3.517137 4.369996 4.088308 6 7 8 9 10 6 C 0.000000 7 H 1.073775 0.000000 8 H 1.073038 1.823478 0.000000 9 C 3.317989 4.155421 3.155224 0.000000 10 H 3.883651 4.782818 3.436769 1.076443 0.000000 11 C 3.361333 4.269909 3.517141 1.508285 2.203418 12 H 4.324295 5.285044 4.370047 2.138786 2.431236 13 H 3.680250 4.410401 4.088288 2.141932 3.050410 14 C 3.277779 3.826551 3.221810 1.315691 2.072860 15 H 3.826559 4.253702 3.562077 2.092403 2.418308 16 H 3.221808 3.562063 3.493032 2.090416 3.040410 11 12 13 14 15 11 C 0.000000 12 H 1.085121 0.000000 13 H 1.084103 1.752192 0.000000 14 C 2.497019 3.309379 2.676015 0.000000 15 H 3.480798 4.196427 3.737554 1.073786 0.000000 16 H 2.749058 3.685733 2.522825 1.073068 1.823518 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): 4.8155082 2.9936484 2.0920171 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 224.1411080058 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) = -231.688113538 A.U. after 8 cycles Convg = 0.6233D-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 -0.000625262 0.000651051 -0.000003151 2 1 0.000014736 0.000085894 -0.000008314 3 6 -0.000235258 -0.000730411 0.001050696 4 1 0.000074940 -0.000080722 0.000218388 5 1 0.000123748 -0.000165638 0.000035412 6 6 -0.003807688 0.000127375 0.000071524 7 1 -0.000322932 0.000160556 -0.000025280 8 1 -0.000262383 -0.000044352 0.000160975 9 6 0.000625475 0.000672654 0.000016182 10 1 -0.000015953 0.000089933 0.000008110 11 6 0.000246835 -0.000727013 -0.001039773 12 1 -0.000087508 -0.000091023 -0.000219614 13 1 -0.000121925 -0.000167584 -0.000041572 14 6 0.003802063 0.000096396 -0.000103059 15 1 0.000318179 0.000166319 0.000020921 16 1 0.000272930 -0.000043435 -0.000141445 ------------------------------------------------------------------- Cartesian Forces: Max 0.003807688 RMS 0.000850239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000023088 Magnitude of corrector gradient = 0.0055591844 Magnitude of analytic gradient = 0.0058906288 Magnitude of difference = 0.0014490513 Angle between gradients (degrees)= 14.1598 Pt 24 Step number 19 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 -1.501724 -0.006299 -0.282194 2 1 0 -1.935780 0.125642 -1.258344 3 6 0 -0.735454 1.171511 0.264509 4 1 0 -1.213414 2.098292 -0.034621 5 1 0 -0.719319 1.141845 1.347948 6 6 0 -1.605890 -1.168043 0.327658 7 1 0 -2.123160 -1.997753 -0.115745 8 1 0 -1.171781 -1.339500 1.294322 9 6 0 1.501709 -0.005984 0.282217 10 1 0 1.935655 0.126057 1.258402 11 6 0 0.735207 1.171655 -0.264518 12 1 0 1.212910 2.098541 0.034622 13 1 0 0.719112 1.141962 -1.347965 14 6 0 1.606165 -1.167712 -0.327672 15 1 0 2.123562 -1.997316 0.115754 16 1 0 1.172201 -1.339243 -1.294352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076421 0.000000 3 C 1.507743 2.203113 0.000000 4 H 2.138626 2.431185 1.084826 0.000000 5 H 2.141905 3.050444 1.083966 1.752261 0.000000 6 C 1.316214 2.073127 2.497030 3.309718 2.676300 7 H 2.092792 2.418564 3.480597 4.196642 3.737679 8 H 2.090859 3.040796 2.748832 3.685952 2.522830 9 C 3.056006 3.769216 2.528183 3.449675 2.717767 10 H 3.769155 4.617578 3.035724 3.934242 2.844069 11 C 2.528191 3.035788 1.562918 2.169939 2.171769 12 H 3.449632 3.934252 2.169874 2.427312 2.524599 13 H 2.717809 2.844186 2.171798 2.524698 3.055656 14 C 3.318120 3.883850 3.362413 4.324660 3.680982 15 H 4.155142 4.782610 4.270546 5.285076 4.410737 16 H 3.154533 3.436093 3.517539 4.369752 4.088446 6 7 8 9 10 6 C 0.000000 7 H 1.073589 0.000000 8 H 1.073446 1.823927 0.000000 9 C 3.318075 4.155141 3.154390 0.000000 10 H 3.883751 4.782555 3.435885 1.076421 0.000000 11 C 3.362380 4.270544 3.517455 1.507739 2.203096 12 H 4.324590 5.285036 4.369637 2.138629 2.431191 13 H 3.680961 4.410747 4.088376 2.141899 3.050441 14 C 3.278224 3.826454 3.221391 1.316240 2.073170 15 H 3.826410 4.253028 3.561044 2.092800 2.418608 16 H 3.221493 3.561202 3.492203 2.090867 3.040809 11 12 13 14 15 11 C 0.000000 12 H 1.084805 0.000000 13 H 1.083974 1.752263 0.000000 14 C 2.497037 3.309730 2.676276 0.000000 15 H 3.480591 4.196655 3.737649 1.073578 0.000000 16 H 2.748842 3.685944 2.522805 1.073414 1.823882 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): 4.8142357 2.9930537 2.0916308 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 224.1134050147 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) = -231.688113310 A.U. after 8 cycles Convg = 0.5843D-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 -0.000990954 -0.000037750 0.000310671 2 1 0.000028625 0.000100057 -0.000028244 3 6 0.000758789 -0.000739503 0.000698392 4 1 -0.000042534 0.000043164 0.000194765 5 1 0.000098595 -0.000176507 0.000100150 6 6 -0.003375057 0.000750803 0.000051603 7 1 -0.000392059 0.000074993 -0.000062100 8 1 -0.000471931 -0.000020628 -0.000081379 9 6 0.000989863 -0.000063360 -0.000328101 10 1 -0.000027353 0.000095059 0.000028279 11 6 -0.000770250 -0.000742208 -0.000709530 12 1 0.000056250 0.000053527 -0.000193616 13 1 -0.000100877 -0.000174270 -0.000093624 14 6 0.003381831 0.000788428 -0.000014701 15 1 0.000397591 0.000069286 0.000066579 16 1 0.000459472 -0.000021091 0.000060858 ------------------------------------------------------------------- Cartesian Forces: Max 0.003381831 RMS 0.000796195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000019238 Magnitude of corrector gradient = 0.0056243002 Magnitude of analytic gradient = 0.0055162006 Magnitude of difference = 0.0013223322 Angle between gradients (degrees)= 13.5885 Pt 24 Step number 20 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30534 NET REACTION COORDINATE UP TO THIS POINT = 7.51690 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 20 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 -1.508407 -0.004197 -0.280773 2 1 0 -1.934399 0.134469 -1.259778 3 6 0 -0.730869 1.165586 0.270279 4 1 0 -1.210510 2.096551 -0.015797 5 1 0 -0.707628 1.125753 1.353712 6 6 0 -1.632396 -1.164192 0.327752 7 1 0 -2.158344 -1.986345 -0.119384 8 1 0 -1.207775 -1.342455 1.297313 9 6 0 1.508452 -0.003899 0.280705 10 1 0 1.934622 0.134795 1.259637 11 6 0 0.730636 1.165757 -0.270279 12 1 0 1.210311 2.096799 0.015726 13 1 0 0.707253 1.125951 -1.353673 14 6 0 1.632584 -1.163823 -0.327674 15 1 0 2.158812 -1.985873 0.119434 16 1 0 1.207758 -1.342205 -1.297276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076637 0.000000 3 C 1.508846 2.202898 0.000000 4 H 2.138246 2.433365 1.085629 0.000000 5 H 2.142329 3.052530 1.084414 1.752397 0.000000 6 C 1.315775 2.073156 2.498784 3.305821 2.674254 7 H 2.092218 2.418367 3.481981 4.192750 3.736274 8 H 2.090854 3.041052 2.751820 3.681172 2.519004 9 C 3.068663 3.774315 2.526334 3.448559 2.708961 10 H 3.774471 4.617009 3.024269 3.920087 2.823532 11 C 2.526304 3.024082 1.558268 2.167760 2.169689 12 H 3.448699 3.920058 2.167979 2.421027 2.532119 13 H 2.708781 2.823150 2.169559 2.531757 3.054803 14 C 3.348545 3.908676 3.371884 4.337106 3.680463 15 H 4.187565 4.811699 4.278400 5.294979 4.407055 16 H 3.193915 3.472049 3.536173 4.394912 4.097225 6 7 8 9 10 6 C 0.000000 7 H 1.073540 0.000000 8 H 1.073373 1.823515 0.000000 9 C 3.348644 4.187547 3.194231 0.000000 10 H 3.908886 4.811788 3.472513 1.076645 0.000000 11 C 3.371976 4.278402 3.536370 1.508867 2.202978 12 H 4.337327 5.295107 4.395234 2.138232 2.433394 13 H 3.680475 4.406983 4.097327 2.142353 3.052576 14 C 3.330116 3.884721 3.277214 1.315658 2.072967 15 H 3.884818 4.323756 3.624265 2.092175 2.418172 16 H 3.277022 3.623946 3.544953 2.090814 3.040997 11 12 13 14 15 11 C 0.000000 12 H 1.085692 0.000000 13 H 1.084377 1.752389 0.000000 14 C 2.498749 3.305737 2.674318 0.000000 15 H 3.482002 4.192687 3.736378 1.073586 0.000000 16 H 2.751771 3.681132 2.519024 1.073511 1.823699 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): 4.8433664 2.9423845 2.0734112 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 223.7694055999 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) = -231.688635539 A.U. after 9 cycles Convg = 0.7464D-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 -0.000361252 0.000607124 0.000080541 2 1 0.000057739 0.000022487 0.000083981 3 6 -0.001386341 -0.000560474 0.001240951 4 1 0.000215171 -0.000313831 0.000256918 5 1 0.000147599 -0.000132298 -0.000148905 6 6 -0.003157274 0.000307748 0.000159307 7 1 -0.000383627 0.000049232 -0.000088516 8 1 -0.000269911 0.000036116 0.000028246 9 6 0.000359119 0.000727828 0.000001986 10 1 -0.000066550 0.000044408 -0.000085764 11 6 0.001425395 -0.000560337 -0.001195693 12 1 -0.000259505 -0.000342868 -0.000259395 13 1 -0.000135700 -0.000140067 0.000120851 14 6 0.003135902 0.000143933 -0.000326172 15 1 0.000362254 0.000073152 0.000069363 16 1 0.000316980 0.000037848 0.000062300 ------------------------------------------------------------------- Cartesian Forces: Max 0.003157274 RMS 0.000788544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508155 -0.004006 -0.280674 2 1 0 -1.934156 0.134041 -1.259568 3 6 0 -0.733724 1.165559 0.271058 4 1 0 -1.211019 2.096366 -0.015933 5 1 0 -0.708112 1.126050 1.353884 6 6 0 -1.632426 -1.164344 0.327892 7 1 0 -2.158447 -1.986434 -0.119473 8 1 0 -1.207318 -1.341938 1.297574 9 6 0 1.508123 -0.003662 0.280734 10 1 0 1.933917 0.134530 1.259695 11 6 0 0.733487 1.165703 -0.271072 12 1 0 1.210364 2.096622 0.015969 13 1 0 0.708010 1.126134 -1.353940 14 6 0 1.632714 -1.164049 -0.327941 15 1 0 2.158768 -1.986023 0.119481 16 1 0 1.207918 -1.341687 -1.297614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076460 0.000000 3 C 1.507327 2.201791 0.000000 4 H 2.137741 2.433161 1.084701 0.000000 5 H 2.142166 3.052441 1.083849 1.752378 0.000000 6 C 1.316124 2.072890 2.497868 3.305757 2.674495 7 H 2.092580 2.417961 3.481008 4.192564 3.736551 8 H 2.090797 3.040688 2.750558 3.680659 2.518599 9 C 3.068079 3.773695 2.528447 3.448458 2.709169 10 H 3.773565 4.616132 3.026009 3.920032 2.823527 11 C 2.528491 3.026180 1.564165 2.170791 2.172617 12 H 3.448330 3.920042 2.170582 2.421594 2.532307 13 H 2.709336 2.823862 2.172733 2.532644 3.055767 14 C 3.348580 3.908392 3.374300 4.337565 3.681379 15 H 4.187463 4.811286 4.280415 5.295253 4.407693 16 H 3.193839 3.471577 3.537936 4.394789 4.097724 6 7 8 9 10 6 C 0.000000 7 H 1.073623 0.000000 8 H 1.073564 1.824293 0.000000 9 C 3.348500 4.187515 3.193519 0.000000 10 H 3.908213 4.811241 3.471131 1.076458 0.000000 11 C 3.374228 4.280447 3.537744 1.507304 2.201726 12 H 4.337355 5.295147 4.394473 2.137745 2.433144 13 H 3.681370 4.407784 4.097607 2.142143 3.052411 14 C 3.330353 3.884929 3.277152 1.316246 2.073069 15 H 3.884809 4.323823 3.623987 2.092629 2.418138 16 H 3.277388 3.624379 3.545189 2.090841 3.040743 11 12 13 14 15 11 C 0.000000 12 H 1.084627 0.000000 13 H 1.083890 1.752386 0.000000 14 C 2.497916 3.305847 2.674451 0.000000 15 H 3.480996 4.192633 3.736468 1.073574 0.000000 16 H 2.750614 3.680690 2.518575 1.073440 1.824128 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): 4.8425992 2.9406751 2.0726046 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 223.7256505734 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) = -231.688635889 A.U. after 9 cycles Convg = 0.3822D-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 -0.000978564 -0.000121601 0.000287317 2 1 0.000037681 0.000084669 -0.000048649 3 6 0.001652907 -0.000642580 0.000285447 4 1 -0.000117898 0.000134662 0.000150390 5 1 0.000009108 -0.000166109 0.000165537 6 6 -0.002946041 0.000653201 0.000071351 7 1 -0.000270411 0.000072725 -0.000038807 8 1 -0.000429261 -0.000029453 -0.000074391 9 6 0.000987239 -0.000252687 -0.000365297 10 1 -0.000033709 0.000064865 0.000047942 11 6 -0.001694664 -0.000655447 -0.000335412 12 1 0.000163393 0.000171032 -0.000145572 13 1 -0.000018753 -0.000157562 -0.000135715 14 6 0.002962509 0.000828868 0.000084414 15 1 0.000292720 0.000048600 0.000057316 16 1 0.000383744 -0.000033181 -0.000005872 ------------------------------------------------------------------- Cartesian Forces: Max 0.002962509 RMS 0.000766598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000117137 Magnitude of corrector gradient = 0.0049543081 Magnitude of analytic gradient = 0.0053111441 Magnitude of difference = 0.0030072031 Angle between gradients (degrees)= 33.8417 Pt 25 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508131 -0.004278 -0.280799 2 1 0 -1.933433 0.134042 -1.259979 3 6 0 -0.730895 1.165656 0.270193 4 1 0 -1.210442 2.096374 -0.015895 5 1 0 -0.708036 1.125745 1.353571 6 6 0 -1.632381 -1.164129 0.327885 7 1 0 -2.158189 -1.986357 -0.119518 8 1 0 -1.208329 -1.342133 1.297388 9 6 0 1.508195 -0.004002 0.280719 10 1 0 1.933688 0.134358 1.259814 11 6 0 0.730675 1.165807 -0.270201 12 1 0 1.210295 2.096615 0.015795 13 1 0 0.707662 1.125930 -1.353535 14 6 0 1.632534 -1.163760 -0.327786 15 1 0 2.158645 -1.985885 0.119580 16 1 0 1.208235 -1.341912 -1.297309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076479 0.000000 3 C 1.508785 2.202668 0.000000 4 H 2.138114 2.433353 1.085380 0.000000 5 H 2.142024 3.052165 1.084354 1.752133 0.000000 6 C 1.315746 2.072966 2.498780 3.305616 2.673942 7 H 2.092181 2.418110 3.481986 4.192572 3.736056 8 H 2.090552 3.040557 2.751741 3.680767 2.518704 9 C 3.068147 3.773276 2.526210 3.448268 2.709063 10 H 3.773437 4.615624 3.023728 3.919502 2.823180 11 C 2.526156 3.023519 1.558272 2.167617 2.169823 12 H 3.448414 3.919479 2.167861 2.420945 2.532238 13 H 2.708851 2.822761 2.169681 2.531831 3.054934 14 C 3.348191 3.907607 3.371877 4.336850 3.680634 15 H 4.187161 4.810651 4.278356 5.294709 4.407135 16 H 3.193932 3.471298 3.536267 4.394750 4.097388 6 7 8 9 10 6 C 0.000000 7 H 1.073640 0.000000 8 H 1.073052 1.823426 0.000000 9 C 3.348334 4.187158 3.194326 0.000000 10 H 3.907865 4.810764 3.471846 1.076483 0.000000 11 C 3.371994 4.278362 3.536501 1.508809 2.202743 12 H 4.337125 5.294870 4.395135 2.138111 2.433379 13 H 3.680671 4.407066 4.097530 2.142051 3.052204 14 C 3.330100 3.884536 3.277729 1.315590 2.072747 15 H 3.884655 4.323450 3.624660 2.092107 2.417886 16 H 3.277493 3.624266 3.545735 2.090491 3.040483 11 12 13 14 15 11 C 0.000000 12 H 1.085464 0.000000 13 H 1.084311 1.752122 0.000000 14 C 2.498710 3.305507 2.673991 0.000000 15 H 3.481981 4.192486 3.736149 1.073694 0.000000 16 H 2.751667 3.680721 2.518725 1.073193 1.823610 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): 4.8434919 2.9428011 2.0736552 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 223.7822161676 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) = -231.688634595 A.U. after 9 cycles Convg = 0.4765D-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 -0.000339238 0.000611971 0.000096390 2 1 -0.000003809 0.000040962 -0.000020316 3 6 -0.001322243 -0.000710836 0.001258410 4 1 0.000133349 -0.000172006 0.000200595 5 1 0.000192405 -0.000114648 -0.000101186 6 6 -0.003286890 0.000281961 -0.000066373 7 1 -0.000341105 0.000095423 -0.000046167 8 1 -0.000183954 -0.000017254 0.000246648 9 6 0.000323225 0.000777844 0.000006853 10 1 -0.000001938 0.000063989 0.000020227 11 6 0.001371760 -0.000694329 -0.001206283 12 1 -0.000185775 -0.000212717 -0.000205089 13 1 -0.000180243 -0.000124524 0.000069072 14 6 0.003275938 0.000067004 -0.000123490 15 1 0.000316277 0.000121447 0.000025019 16 1 0.000232242 -0.000014289 -0.000154311 ------------------------------------------------------------------- Cartesian Forces: Max 0.003286890 RMS 0.000806856 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000118603 Magnitude of corrector gradient = 0.0048792675 Magnitude of analytic gradient = 0.0055900611 Magnitude of difference = 0.0030742059 Angle between gradients (degrees)= 33.2783 Pt 25 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507997 -0.004057 -0.280689 2 1 0 -1.933956 0.133856 -1.259664 3 6 0 -0.733634 1.165588 0.271009 4 1 0 -1.211255 2.096362 -0.015818 5 1 0 -0.707924 1.126029 1.353771 6 6 0 -1.632377 -1.164302 0.327941 7 1 0 -2.158190 -1.986487 -0.119498 8 1 0 -1.207306 -1.341906 1.297755 9 6 0 1.507959 -0.003700 0.280752 10 1 0 1.933754 0.134366 1.259775 11 6 0 0.733398 1.165739 -0.271025 12 1 0 1.210581 2.096619 0.015862 13 1 0 0.707823 1.126118 -1.353830 14 6 0 1.632669 -1.164025 -0.327993 15 1 0 2.158521 -1.986086 0.119505 16 1 0 1.207868 -1.341681 -1.297776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076501 0.000000 3 C 1.507342 2.201864 0.000000 4 H 2.137749 2.433286 1.084772 0.000000 5 H 2.142118 3.052476 1.083789 1.752330 0.000000 6 C 1.316081 2.072837 2.497872 3.305668 2.674426 7 H 2.092549 2.417874 3.481010 4.192504 3.736516 8 H 2.090871 3.040771 2.750655 3.680649 2.518576 9 C 3.067770 3.773405 2.528254 3.448527 2.708837 10 H 3.773307 4.615925 3.025895 3.920159 2.823242 11 C 2.528314 3.026049 1.563965 2.170913 2.172314 12 H 3.448398 3.920143 2.170689 2.422043 2.532332 13 H 2.709019 2.823553 2.172431 2.532688 3.055395 14 C 3.348366 3.908110 3.374210 4.337681 3.681176 15 H 4.187118 4.810887 4.280253 5.295289 4.407401 16 H 3.193686 3.471271 3.537925 4.394964 4.097628 6 7 8 9 10 6 C 0.000000 7 H 1.073625 0.000000 8 H 1.073671 1.824355 0.000000 9 C 3.348274 4.187159 3.193393 0.000000 10 H 3.907959 4.810865 3.470891 1.076498 0.000000 11 C 3.374129 4.280277 3.537752 1.507312 2.201802 12 H 4.337443 5.295158 4.394643 2.137742 2.433256 13 H 3.681156 4.407484 4.097531 2.142093 3.052443 14 C 3.330282 3.884653 3.277218 1.316236 2.073036 15 H 3.884545 4.323323 3.623815 2.092627 2.418068 16 H 3.277409 3.624149 3.545397 2.090933 3.040837 11 12 13 14 15 11 C 0.000000 12 H 1.084687 0.000000 13 H 1.083831 1.752340 0.000000 14 C 2.497946 3.305782 2.674404 0.000000 15 H 3.481019 4.192591 3.736449 1.073573 0.000000 16 H 2.750726 3.680701 2.518575 1.073544 1.824194 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): 4.8425462 2.9410246 2.0727855 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 223.7308183103 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) = -231.688635007 A.U. after 9 cycles Convg = 0.4644D-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 -0.001001812 -0.000077068 0.000243199 2 1 0.000056270 0.000089862 -0.000025326 3 6 0.001560068 -0.000604848 0.000302072 4 1 -0.000073313 0.000101017 0.000148584 5 1 -0.000008434 -0.000171225 0.000214008 6 6 -0.002899811 0.000581796 0.000158002 7 1 -0.000281291 0.000077769 -0.000033296 8 1 -0.000462996 -0.000011197 -0.000142951 9 6 0.001023939 -0.000248607 -0.000341710 10 1 -0.000053775 0.000070280 0.000025449 11 6 -0.001610783 -0.000624665 -0.000353877 12 1 0.000122977 0.000143373 -0.000143157 13 1 -0.000000659 -0.000161926 -0.000182991 14 6 0.002905913 0.000797801 0.000018430 15 1 0.000304982 0.000053174 0.000052520 16 1 0.000418726 -0.000015534 0.000061045 ------------------------------------------------------------------- Cartesian Forces: Max 0.002905913 RMS 0.000749978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000111082 Magnitude of corrector gradient = 0.0049878476 Magnitude of analytic gradient = 0.0051959982 Magnitude of difference = 0.0029193416 Angle between gradients (degrees)= 33.2366 Pt 25 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508055 -0.004286 -0.280801 2 1 0 -1.933176 0.133941 -1.260077 3 6 0 -0.731021 1.165671 0.270254 4 1 0 -1.210376 2.096360 -0.015904 5 1 0 -0.708170 1.125726 1.353646 6 6 0 -1.632299 -1.164130 0.327923 7 1 0 -2.157997 -1.986434 -0.119495 8 1 0 -1.208460 -1.341983 1.297524 9 6 0 1.508135 -0.004016 0.280714 10 1 0 1.933443 0.134266 1.259907 11 6 0 0.730800 1.165818 -0.270261 12 1 0 1.210229 2.096600 0.015802 13 1 0 0.707803 1.125910 -1.353610 14 6 0 1.632437 -1.163754 -0.327819 15 1 0 2.158444 -1.985955 0.119552 16 1 0 1.208350 -1.341768 -1.297427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076484 0.000000 3 C 1.508722 2.202625 0.000000 4 H 2.138105 2.433412 1.085288 0.000000 5 H 2.142000 3.052185 1.084369 1.752144 0.000000 6 C 1.315758 2.072983 2.498719 3.305605 2.673867 7 H 2.092213 2.418152 3.481943 4.192603 3.735999 8 H 2.090527 3.040541 2.751647 3.680666 2.518538 9 C 3.068012 3.773022 2.526281 3.448168 2.709152 10 H 3.773179 4.615307 3.023669 3.919324 2.823100 11 C 2.526208 3.023455 1.558550 2.167665 2.170096 12 H 3.448298 3.919298 2.167908 2.420813 2.532326 13 H 2.708927 2.822679 2.169960 2.531924 3.055194 14 C 3.348024 3.907265 3.371920 4.336729 3.680691 15 H 4.186945 4.810270 4.278372 5.294582 4.407157 16 H 3.193938 3.471066 3.536387 4.394685 4.097531 6 7 8 9 10 6 C 0.000000 7 H 1.073650 0.000000 8 H 1.073032 1.823425 0.000000 9 C 3.348196 4.186964 3.194362 0.000000 10 H 3.907549 4.810404 3.471639 1.076488 0.000000 11 C 3.372050 4.278384 3.536630 1.508753 2.202694 12 H 4.337021 5.294754 4.395080 2.138110 2.433432 13 H 3.680749 4.407100 4.097691 2.142027 3.052215 14 C 3.329940 3.884275 3.277835 1.315582 2.072760 15 H 3.884399 4.323055 3.624688 2.092119 2.417927 16 H 3.277591 3.624280 3.546088 2.090450 3.040459 11 12 13 14 15 11 C 0.000000 12 H 1.085375 0.000000 13 H 1.084327 1.752130 0.000000 14 C 2.498633 3.305488 2.673903 0.000000 15 H 3.481924 4.192510 3.736077 1.073703 0.000000 16 H 2.751565 3.680618 2.518559 1.073163 1.823591 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): 4.8433764 2.9429322 2.0737396 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 223.7826433150 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) = -231.688634043 A.U. after 9 cycles Convg = 0.4404D-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 -0.000363722 0.000586913 0.000091570 2 1 -0.000003639 0.000039952 -0.000016813 3 6 -0.001178983 -0.000751500 0.001220682 4 1 0.000092985 -0.000126457 0.000190646 5 1 0.000203453 -0.000108334 -0.000117070 6 6 -0.003305125 0.000296200 -0.000084175 7 1 -0.000332943 0.000101065 -0.000045679 8 1 -0.000175616 -0.000024091 0.000258955 9 6 0.000336241 0.000780357 0.000024226 10 1 -0.000000182 0.000061279 0.000016067 11 6 0.001233843 -0.000730922 -0.001169975 12 1 -0.000145672 -0.000169193 -0.000195346 13 1 -0.000192589 -0.000118123 0.000085596 14 6 0.003304077 0.000057471 -0.000110880 15 1 0.000308137 0.000126233 0.000025407 16 1 0.000219735 -0.000020850 -0.000173210 ------------------------------------------------------------------- Cartesian Forces: Max 0.003305125 RMS 0.000800015 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000103036 Magnitude of corrector gradient = 0.0048610850 Magnitude of analytic gradient = 0.0055426699 Magnitude of difference = 0.0028457738 Angle between gradients (degrees)= 30.8699 Pt 25 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507956 -0.004096 -0.280699 2 1 0 -1.933854 0.133726 -1.259715 3 6 0 -0.733507 1.165620 0.270927 4 1 0 -1.211344 2.096356 -0.015876 5 1 0 -0.707881 1.126114 1.353686 6 6 0 -1.632336 -1.164293 0.327967 7 1 0 -2.157981 -1.986563 -0.119499 8 1 0 -1.207313 -1.341846 1.297832 9 6 0 1.507913 -0.003730 0.280765 10 1 0 1.933681 0.134241 1.259811 11 6 0 0.733271 1.165776 -0.270943 12 1 0 1.210679 2.096618 0.015919 13 1 0 0.707771 1.126208 -1.353742 14 6 0 1.632632 -1.164023 -0.328021 15 1 0 2.158330 -1.986163 0.119501 16 1 0 1.207833 -1.341631 -1.297845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076502 0.000000 3 C 1.507414 2.201932 0.000000 4 H 2.137758 2.433326 1.084829 0.000000 5 H 2.142128 3.052492 1.083782 1.752297 0.000000 6 C 1.316055 2.072800 2.497927 3.305646 2.674450 7 H 2.092532 2.417840 3.481065 4.192504 3.736552 8 H 2.090867 3.040760 2.750711 3.680636 2.518607 9 C 3.067688 3.773292 2.528130 3.448582 2.708774 10 H 3.773219 4.615825 3.025810 3.920263 2.823204 11 C 2.528201 3.025947 1.563670 2.170845 2.172076 12 H 3.448472 3.920239 2.170633 2.422231 2.532266 13 H 2.708958 2.823481 2.172185 2.532602 3.055198 14 C 3.348278 3.907945 3.374106 4.337708 3.681151 15 H 4.186933 4.810627 4.280116 5.295281 4.407341 16 H 3.193603 3.471071 3.537818 4.394954 4.097603 6 7 8 9 10 6 C 0.000000 7 H 1.073618 0.000000 8 H 1.073689 1.824351 0.000000 9 C 3.348179 4.186958 3.193342 0.000000 10 H 3.907814 4.810614 3.470753 1.076498 0.000000 11 C 3.374020 4.280130 3.537668 1.507380 2.201876 12 H 4.337470 5.295146 4.394658 2.137745 2.433294 13 H 3.681119 4.407406 4.097521 2.142101 3.052460 14 C 3.330216 3.884431 3.277242 1.316227 2.073001 15 H 3.884338 4.322922 3.623695 2.092627 2.418034 16 H 3.277389 3.623967 3.545487 2.090942 3.040833 11 12 13 14 15 11 C 0.000000 12 H 1.084746 0.000000 13 H 1.083822 1.752308 0.000000 14 C 2.498013 3.305770 2.674440 0.000000 15 H 3.481086 4.192598 3.736499 1.073569 0.000000 16 H 2.750787 3.680698 2.518614 1.073573 1.824209 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): 4.8424519 2.9412505 2.0728770 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 223.7340428812 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) = -231.688634538 A.U. after 9 cycles Convg = 0.4223D-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 -0.000973491 -0.000041414 0.000228067 2 1 0.000057574 0.000094958 -0.000025595 3 6 0.001407546 -0.000590745 0.000344272 4 1 -0.000042832 0.000075837 0.000151111 5 1 -0.000012076 -0.000175351 0.000224938 6 6 -0.002886639 0.000555672 0.000188935 7 1 -0.000293574 0.000078273 -0.000032351 8 1 -0.000466756 -0.000008907 -0.000155356 9 6 0.001005184 -0.000234585 -0.000337935 10 1 -0.000056072 0.000077097 0.000027030 11 6 -0.001460547 -0.000613018 -0.000393345 12 1 0.000090279 0.000117564 -0.000145696 13 1 0.000004043 -0.000166368 -0.000195307 14 6 0.002883463 0.000789038 -0.000008574 15 1 0.000316412 0.000055093 0.000050488 16 1 0.000427487 -0.000013144 0.000079317 ------------------------------------------------------------------- Cartesian Forces: Max 0.002886639 RMS 0.000732884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000091649 Magnitude of corrector gradient = 0.0049598974 Magnitude of analytic gradient = 0.0050775687 Magnitude of difference = 0.0026429381 Angle between gradients (degrees)= 30.5039 Pt 25 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508020 -0.004286 -0.280802 2 1 0 -1.933090 0.133866 -1.260116 3 6 0 -0.731180 1.165683 0.270293 4 1 0 -1.210363 2.096354 -0.015985 5 1 0 -0.708272 1.125791 1.353674 6 6 0 -1.632250 -1.164140 0.327950 7 1 0 -2.157857 -1.986509 -0.119471 8 1 0 -1.208420 -1.341890 1.297605 9 6 0 1.508109 -0.004021 0.280713 10 1 0 1.933349 0.134200 1.259949 11 6 0 0.730959 1.165826 -0.270299 12 1 0 1.210194 2.096592 0.015890 13 1 0 0.707918 1.125971 -1.353641 14 6 0 1.632381 -1.163761 -0.327846 15 1 0 2.158292 -1.986028 0.119525 16 1 0 1.208324 -1.341677 -1.297499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076488 0.000000 3 C 1.508646 2.202586 0.000000 4 H 2.138087 2.433424 1.085227 0.000000 5 H 2.142004 3.052212 1.084358 1.752156 0.000000 6 C 1.315779 2.072988 2.498665 3.305616 2.673879 7 H 2.092254 2.418178 3.481902 4.192639 3.736023 8 H 2.090529 3.040549 2.751555 3.680630 2.518480 9 C 3.067953 3.772933 2.526407 3.448143 2.709255 10 H 3.773078 4.615201 3.023755 3.919308 2.823154 11 C 2.526321 3.023547 1.558874 2.167784 2.170318 12 H 3.448246 3.919275 2.168005 2.420767 2.532318 13 H 2.709030 2.822754 2.170193 2.531949 3.055347 14 C 3.347942 3.907115 3.372017 4.336680 3.680790 15 H 4.186813 4.810069 4.278441 5.294529 4.407236 16 H 3.193871 3.470895 3.536453 4.394585 4.097616 6 7 8 9 10 6 C 0.000000 7 H 1.073657 0.000000 8 H 1.073060 1.823477 0.000000 9 C 3.348129 4.186850 3.194291 0.000000 10 H 3.907404 4.810216 3.471452 1.076493 0.000000 11 C 3.372151 4.278460 3.536687 1.508680 2.202647 12 H 4.336962 5.294696 4.394957 2.138097 2.433437 13 H 3.680862 4.407196 4.097779 2.142032 3.052236 14 C 3.329847 3.884100 3.277800 1.315593 2.072771 15 H 3.884218 4.322760 3.624574 2.092145 2.417961 16 H 3.277570 3.624187 3.546155 2.090442 3.040463 11 12 13 14 15 11 C 0.000000 12 H 1.085309 0.000000 13 H 1.084319 1.752141 0.000000 14 C 2.498569 3.305495 2.673903 0.000000 15 H 3.481870 4.192542 3.736086 1.073707 0.000000 16 H 2.751470 3.680582 2.518501 1.073175 1.823618 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): 4.8432519 2.9429494 2.0737485 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 223.7807962588 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) = -231.688633788 A.U. after 9 cycles Convg = 0.3924D-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 -0.000398597 0.000547791 0.000094914 2 1 -0.000000924 0.000041887 -0.000014026 3 6 -0.001015713 -0.000765613 0.001166642 4 1 0.000067180 -0.000097330 0.000185935 5 1 0.000202345 -0.000109084 -0.000115069 6 6 -0.003289343 0.000313008 -0.000077752 7 1 -0.000327985 0.000106457 -0.000042956 8 1 -0.000188629 -0.000026384 0.000241867 9 6 0.000362848 0.000755783 0.000026910 10 1 -0.000001502 0.000060704 0.000012278 11 6 0.001070013 -0.000743103 -0.001119751 12 1 -0.000115263 -0.000137463 -0.000190514 13 1 -0.000192831 -0.000118221 0.000085641 14 6 0.003296737 0.000065574 -0.000112853 15 1 0.000304909 0.000129075 0.000024659 16 1 0.000226757 -0.000023080 -0.000165925 ------------------------------------------------------------------- Cartesian Forces: Max 0.003296737 RMS 0.000784795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000082337 Magnitude of corrector gradient = 0.0048345073 Magnitude of analytic gradient = 0.0054372209 Magnitude of difference = 0.0025320444 Angle between gradients (degrees)= 27.7535 Pt 25 Step number 7 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507945 -0.004126 -0.280708 2 1 0 -1.933788 0.133654 -1.259754 3 6 0 -0.733371 1.165639 0.270857 4 1 0 -1.211351 2.096355 -0.015954 5 1 0 -0.707901 1.126181 1.353637 6 6 0 -1.632291 -1.164284 0.327981 7 1 0 -2.157808 -1.986626 -0.119493 8 1 0 -1.207324 -1.341801 1.297857 9 6 0 1.507898 -0.003754 0.280772 10 1 0 1.933642 0.134168 1.259836 11 6 0 0.733135 1.165801 -0.270872 12 1 0 1.210711 2.096621 0.015989 13 1 0 0.707776 1.126279 -1.353689 14 6 0 1.632590 -1.164016 -0.328034 15 1 0 2.158176 -1.986225 0.119493 16 1 0 1.207806 -1.341592 -1.297865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076502 0.000000 3 C 1.507494 2.201991 0.000000 4 H 2.137775 2.433341 1.084877 0.000000 5 H 2.142136 3.052494 1.083798 1.752279 0.000000 6 C 1.316028 2.072786 2.497971 3.305639 2.674453 7 H 2.092515 2.417843 3.481116 4.192521 3.736564 8 H 2.090841 3.040738 2.750749 3.680630 2.518625 9 C 3.067666 3.773235 2.528017 3.448597 2.708793 10 H 3.773184 4.615771 3.025718 3.920306 2.823231 11 C 2.528095 3.025837 1.563365 2.170700 2.171907 12 H 3.448515 3.920285 2.170517 2.422273 2.532218 13 H 2.708971 2.823471 2.172005 2.532515 3.055119 14 C 3.348215 3.907825 3.373979 4.337674 3.681157 15 H 4.186804 4.810445 4.279978 5.295236 4.407333 16 H 3.193545 3.470938 3.537692 4.394894 4.097596 6 7 8 9 10 6 C 0.000000 7 H 1.073614 0.000000 8 H 1.073671 1.824308 0.000000 9 C 3.348111 4.186812 3.193316 0.000000 10 H 3.907712 4.810434 3.470677 1.076497 0.000000 11 C 3.373894 4.279983 3.537564 1.507458 2.201942 12 H 4.337453 5.295109 4.394636 2.137757 2.433311 13 H 3.681115 4.407379 4.097527 2.142110 3.052464 14 C 3.330136 3.884236 3.277231 1.316207 2.072979 15 H 3.884160 4.322595 3.623592 2.092621 2.418029 16 H 3.277341 3.623808 3.545508 2.090923 3.040812 11 12 13 14 15 11 C 0.000000 12 H 1.084801 0.000000 13 H 1.083835 1.752291 0.000000 14 C 2.498066 3.305765 2.674453 0.000000 15 H 3.481149 4.192617 3.736524 1.073569 0.000000 16 H 2.750826 3.680696 2.518637 1.073568 1.824188 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): 4.8424077 2.9414473 2.0729600 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 223.7372885281 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) = -231.688634226 A.U. after 9 cycles Convg = 0.3713D-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 -0.000936398 0.000001532 0.000212616 2 1 0.000056499 0.000095790 -0.000025123 3 6 0.001247362 -0.000583773 0.000388687 4 1 -0.000022967 0.000054566 0.000155628 5 1 -0.000005920 -0.000176149 0.000218393 6 6 -0.002893353 0.000529364 0.000195591 7 1 -0.000303812 0.000079316 -0.000033108 8 1 -0.000457397 -0.000009202 -0.000143783 9 6 0.000975113 -0.000202450 -0.000327540 10 1 -0.000055946 0.000080221 0.000027670 11 6 -0.001298009 -0.000606763 -0.000433505 12 1 0.000064507 0.000092224 -0.000150516 13 1 -0.000001046 -0.000167919 -0.000190992 14 6 0.002882834 0.000767796 -0.000019419 15 1 0.000324593 0.000058760 0.000049317 16 1 0.000423939 -0.000013313 0.000076083 ------------------------------------------------------------------- Cartesian Forces: Max 0.002893353 RMS 0.000718170 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000071493 Magnitude of corrector gradient = 0.0049247247 Magnitude of analytic gradient = 0.0049756263 Magnitude of difference = 0.0023280508 Angle between gradients (degrees)= 27.1945 Pt 25 Step number 8 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507999 -0.004280 -0.280800 2 1 0 -1.933081 0.133807 -1.260120 3 6 0 -0.731340 1.165693 0.270321 4 1 0 -1.210392 2.096351 -0.016066 5 1 0 -0.708332 1.125872 1.353677 6 6 0 -1.632215 -1.164153 0.327971 7 1 0 -2.157749 -1.986575 -0.119453 8 1 0 -1.208312 -1.341833 1.297653 9 6 0 1.508093 -0.004018 0.280713 10 1 0 1.933322 0.134150 1.259964 11 6 0 0.731120 1.165831 -0.270328 12 1 0 1.210190 2.096585 0.015983 13 1 0 0.707992 1.126047 -1.353647 14 6 0 1.632344 -1.163774 -0.327869 15 1 0 2.158170 -1.986092 0.119504 16 1 0 1.208240 -1.341622 -1.297544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076490 0.000000 3 C 1.508566 2.202548 0.000000 4 H 2.138061 2.433419 1.085187 0.000000 5 H 2.142014 3.052235 1.084332 1.752168 0.000000 6 C 1.315803 2.072983 2.498617 3.305630 2.673920 7 H 2.092295 2.418185 3.481861 4.192667 3.736073 8 H 2.090544 3.040561 2.751473 3.680621 2.518469 9 C 3.067916 3.772909 2.526538 3.448157 2.709325 10 H 3.773037 4.615181 3.023889 3.919365 2.823231 11 C 2.526445 3.023695 1.559196 2.167945 2.170486 12 H 3.448227 3.919323 2.168130 2.420794 2.532279 13 H 2.709106 2.822863 2.170374 2.531958 3.055418 14 C 3.347894 3.907053 3.372129 4.336678 3.680874 15 H 4.186719 4.809955 4.278524 5.294519 4.407304 16 H 3.193776 3.470762 3.536496 4.394499 4.097651 6 7 8 9 10 6 C 0.000000 7 H 1.073662 0.000000 8 H 1.073102 1.823544 0.000000 9 C 3.348087 4.186772 3.194178 0.000000 10 H 3.907334 4.810106 3.471284 1.076496 0.000000 11 C 3.372261 4.278550 3.536713 1.508602 2.202600 12 H 4.336937 5.294672 4.394833 2.138074 2.433426 13 H 3.680955 4.407281 4.097810 2.142041 3.052254 14 C 3.329786 3.883972 3.277705 1.315615 2.072777 15 H 3.884078 4.322528 3.624404 2.092178 2.417981 16 H 3.277496 3.624050 3.546092 2.090452 3.040475 11 12 13 14 15 11 C 0.000000 12 H 1.085258 0.000000 13 H 1.084296 1.752151 0.000000 14 C 2.498514 3.305509 2.673934 0.000000 15 H 3.481818 4.192569 3.736121 1.073706 0.000000 16 H 2.751388 3.680574 2.518488 1.073202 1.823659 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): 4.8431380 2.9429299 2.0737313 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 223.7783987460 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) = -231.688633628 A.U. after 9 cycles Convg = 0.3424D-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 -0.000437649 0.000500019 0.000104051 2 1 0.000002401 0.000045867 -0.000013665 3 6 -0.000854715 -0.000764540 0.001110032 4 1 0.000052281 -0.000078525 0.000183497 5 1 0.000194487 -0.000112667 -0.000101869 6 6 -0.003260311 0.000333096 -0.000064764 7 1 -0.000325150 0.000110698 -0.000039906 8 1 -0.000208651 -0.000026753 0.000215949 9 6 0.000395930 0.000714007 0.000019393 10 1 -0.000003599 0.000062046 0.000011084 11 6 0.000904828 -0.000741670 -0.001067864 12 1 -0.000093095 -0.000113462 -0.000187724 13 1 -0.000186157 -0.000120859 0.000074945 14 6 0.003274040 0.000086119 -0.000117072 15 1 0.000304567 0.000130067 0.000023998 16 1 0.000240792 -0.000023442 -0.000150085 ------------------------------------------------------------------- Cartesian Forces: Max 0.003274040 RMS 0.000767627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000062808 Magnitude of corrector gradient = 0.0048118466 Magnitude of analytic gradient = 0.0053182781 Magnitude of difference = 0.0022042091 Angle between gradients (degrees)= 24.4831 Pt 25 Step number 9 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507945 -0.004150 -0.280714 2 1 0 -1.933735 0.133613 -1.259786 3 6 0 -0.733238 1.165652 0.270797 4 1 0 -1.211314 2.096352 -0.016033 5 1 0 -0.707948 1.126228 1.353609 6 6 0 -1.632248 -1.164275 0.327988 7 1 0 -2.157671 -1.986675 -0.119483 8 1 0 -1.207332 -1.341770 1.297856 9 6 0 1.507896 -0.003775 0.280777 10 1 0 1.933613 0.134124 1.259855 11 6 0 0.733000 1.165818 -0.270810 12 1 0 1.210708 2.096623 0.016056 13 1 0 0.707809 1.126331 -1.353656 14 6 0 1.632547 -1.164007 -0.328038 15 1 0 2.158057 -1.986272 0.119483 16 1 0 1.207780 -1.341563 -1.297860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076502 0.000000 3 C 1.507572 2.202040 0.000000 4 H 2.137793 2.433344 1.084911 0.000000 5 H 2.142140 3.052486 1.083825 1.752266 0.000000 6 C 1.316001 2.072784 2.498009 3.305635 2.674440 7 H 2.092497 2.417862 3.481162 4.192541 3.736557 8 H 2.090809 3.040715 2.750778 3.680626 2.518631 9 C 3.067666 3.773200 2.527912 3.448585 2.708845 10 H 3.773168 4.615731 3.025621 3.920306 2.823279 11 C 2.527995 3.025722 1.563071 2.170521 2.171781 12 H 3.448535 3.920293 2.170374 2.422234 2.532184 13 H 2.709014 2.823483 2.171867 2.532432 3.055102 14 C 3.348164 3.907728 3.373848 4.337607 3.681172 15 H 4.186710 4.810308 4.279849 5.295172 4.407347 16 H 3.193497 3.470837 3.537564 4.394810 4.097596 6 7 8 9 10 6 C 0.000000 7 H 1.073612 0.000000 8 H 1.073640 1.824253 0.000000 9 C 3.348058 4.186703 3.193296 0.000000 10 H 3.907631 4.810298 3.470625 1.076496 0.000000 11 C 3.373764 4.279847 3.537456 1.507535 2.201999 12 H 4.337413 5.295060 4.394596 2.137772 2.433317 13 H 3.681122 4.407375 4.097536 2.142113 3.052459 14 C 3.330053 3.884074 3.277200 1.316180 2.072966 15 H 3.884014 4.322339 3.623505 2.092610 2.418036 16 H 3.277281 3.623672 3.545491 2.090895 3.040788 11 12 13 14 15 11 C 0.000000 12 H 1.084848 0.000000 13 H 1.083858 1.752279 0.000000 14 C 2.498108 3.305761 2.674449 0.000000 15 H 3.481205 4.192636 3.736530 1.073572 0.000000 16 H 2.750856 3.680693 2.518647 1.073549 1.824155 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): 4.8423946 2.9416244 2.0730376 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 223.7405208442 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) = -231.688633964 A.U. after 9 cycles Convg = 0.3208D-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 -0.000897900 0.000046876 0.000196664 2 1 0.000053989 0.000094374 -0.000023941 3 6 0.001094196 -0.000584555 0.000433640 4 1 -0.000011498 0.000039534 0.000159728 5 1 0.000004827 -0.000174756 0.000203654 6 6 -0.002908892 0.000502766 0.000191893 7 1 -0.000311585 0.000080892 -0.000034225 8 1 -0.000443609 -0.000010251 -0.000123166 9 6 0.000941587 -0.000160767 -0.000312630 10 1 -0.000054374 0.000081122 0.000027299 11 6 -0.001139798 -0.000607142 -0.000473781 12 1 0.000045347 0.000071353 -0.000155074 13 1 -0.000010860 -0.000167469 -0.000178685 14 6 0.002893167 0.000738932 -0.000023546 15 1 0.000329872 0.000063361 0.000048261 16 1 0.000415533 -0.000014272 0.000063910 ------------------------------------------------------------------- Cartesian Forces: Max 0.002908892 RMS 0.000706620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000053681 Magnitude of corrector gradient = 0.0048918058 Magnitude of analytic gradient = 0.0048956038 Magnitude of difference = 0.0020146155 Angle between gradients (degrees)= 23.7570 Pt 25 Step number 10 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 -1.507984 -0.004272 -0.280798 2 1 0 -1.933108 0.133761 -1.260108 3 6 0 -0.731492 1.165702 0.270345 4 1 0 -1.210445 2.096351 -0.016133 5 1 0 -0.708363 1.125949 1.353669 6 6 0 -1.632188 -1.164168 0.327987 7 1 0 -2.157660 -1.986629 -0.119439 8 1 0 -1.208184 -1.341797 1.297682 9 6 0 1.508080 -0.004011 0.280713 10 1 0 1.933328 0.134110 1.259963 11 6 0 0.731272 1.165835 -0.270352 12 1 0 1.210207 2.096581 0.016063 13 1 0 0.708038 1.126120 -1.353643 14 6 0 1.632316 -1.163789 -0.327889 15 1 0 2.158069 -1.986147 0.119488 16 1 0 1.208139 -1.341586 -1.297573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076491 0.000000 3 C 1.508488 2.202514 0.000000 4 H 2.138035 2.433408 1.085161 0.000000 5 H 2.142025 3.052256 1.084300 1.752177 0.000000 6 C 1.315828 2.072973 2.498573 3.305642 2.673969 7 H 2.092333 2.418183 3.481821 4.192686 3.736128 8 H 2.090563 3.040572 2.751401 3.680622 2.518477 9 C 3.067888 3.772915 2.526661 3.448191 2.709365 10 H 3.773026 4.615202 3.024036 3.919455 2.823306 11 C 2.526564 3.023857 1.559497 2.168122 2.170618 12 H 3.448227 3.919401 2.168269 2.420866 2.532237 13 H 2.709157 2.822972 2.170518 2.531967 3.055442 14 C 3.347862 3.907034 3.372239 4.336703 3.680938 15 H 4.186646 4.809888 4.278606 5.294533 4.407354 16 H 3.193676 3.470661 3.536528 4.394434 4.097657 6 7 8 9 10 6 C 0.000000 7 H 1.073664 0.000000 8 H 1.073145 1.823608 0.000000 9 C 3.348056 4.186711 3.194055 0.000000 10 H 3.907302 4.810039 3.471142 1.076496 0.000000 11 C 3.372367 4.278637 3.536727 1.508524 2.202558 12 H 4.336933 5.294667 4.394725 2.138050 2.433410 13 H 3.681025 4.407345 4.097810 2.142051 3.052271 14 C 3.329738 3.883869 3.277592 1.315642 2.072782 15 H 3.883963 4.322338 3.624223 2.092210 2.417992 16 H 3.277404 3.623905 3.545979 2.090468 3.040489 11 12 13 14 15 11 C 0.000000 12 H 1.085219 0.000000 13 H 1.084267 1.752159 0.000000 14 C 2.498467 3.305524 2.673975 0.000000 15 H 3.481769 4.192590 3.736162 1.073702 0.000000 16 H 2.751317 3.680576 2.518495 1.073231 1.823701 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): 4.8430364 2.9428986 2.0737053 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 223.7759512880 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) = -231.688633464 A.U. after 9 cycles Convg = 0.2945D-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 -0.000476315 0.000451405 0.000115214 2 1 0.000006132 0.000050370 -0.000014290 3 6 -0.000704884 -0.000755415 0.001056029 4 1 0.000044534 -0.000066275 0.000182148 5 1 0.000183737 -0.000117384 -0.000083882 6 6 -0.003228478 0.000353974 -0.000050924 7 1 -0.000323856 0.000113311 -0.000037449 8 1 -0.000229246 -0.000026413 0.000189419 9 6 0.000430462 0.000666134 0.000007028 10 1 -0.000006248 0.000064151 0.000011114 11 6 0.000749043 -0.000733133 -0.001018607 12 1 -0.000077066 -0.000095184 -0.000185867 13 1 -0.000176376 -0.000124565 0.000059438 14 6 0.003246425 0.000112600 -0.000120893 15 1 0.000305890 0.000129437 0.000023875 16 1 0.000256246 -0.000023012 -0.000132354 ------------------------------------------------------------------- Cartesian Forces: Max 0.003246425 RMS 0.000751569 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000046351 Magnitude of corrector gradient = 0.0047943629 Magnitude of analytic gradient = 0.0052070238 Magnitude of difference = 0.0018905285 Angle between gradients (degrees)= 21.2786 Pt 25 Step number 11 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 -1.507949 -0.004170 -0.280720 2 1 0 -1.933691 0.133589 -1.259813 3 6 0 -0.733112 1.165662 0.270745 4 1 0 -1.211256 2.096350 -0.016103 5 1 0 -0.708003 1.126260 1.353592 6 6 0 -1.632206 -1.164266 0.327992 7 1 0 -2.157564 -1.986712 -0.119473 8 1 0 -1.207333 -1.341749 1.297843 9 6 0 1.507899 -0.003794 0.280780 10 1 0 1.933590 0.134096 1.259870 11 6 0 0.732874 1.165832 -0.270757 12 1 0 1.210686 2.096624 0.016114 13 1 0 0.707851 1.126368 -1.353635 14 6 0 1.632505 -1.163997 -0.328039 15 1 0 2.157965 -1.986307 0.119473 16 1 0 1.207754 -1.341542 -1.297845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076502 0.000000 3 C 1.507645 2.202083 0.000000 4 H 2.137811 2.433343 1.084935 0.000000 5 H 2.142140 3.052473 1.083855 1.752256 0.000000 6 C 1.315976 2.072787 2.498041 3.305635 2.674419 7 H 2.092480 2.417885 3.481205 4.192562 3.736542 8 H 2.090777 3.040695 2.750804 3.680625 2.518632 9 C 3.067674 3.773174 2.527817 3.448557 2.708906 10 H 3.773159 4.615697 3.025524 3.920281 2.823329 11 C 2.527903 3.025611 1.562798 2.170335 2.171682 12 H 3.448540 3.920281 2.170226 2.422157 2.532157 13 H 2.709065 2.823501 2.171757 2.532356 3.055114 14 C 3.348117 3.907644 3.373721 4.337527 3.681187 15 H 4.186639 4.810201 4.279733 5.295103 4.407368 16 H 3.193455 3.470754 3.537443 4.394721 4.097596 6 7 8 9 10 6 C 0.000000 7 H 1.073612 0.000000 8 H 1.073606 1.824199 0.000000 9 C 3.348012 4.186620 3.193279 0.000000 10 H 3.907562 4.810192 3.470584 1.076496 0.000000 11 C 3.373642 4.279725 3.537354 1.507607 2.202049 12 H 4.337362 5.295009 4.394548 2.137788 2.433318 13 H 3.681133 4.407383 4.097544 2.142114 3.052449 14 C 3.329972 3.883939 3.277158 1.316153 2.072957 15 H 3.883893 4.322139 3.623429 2.092598 2.418048 16 H 3.277217 3.623558 3.545454 2.090864 3.040764 11 12 13 14 15 11 C 0.000000 12 H 1.084885 0.000000 13 H 1.083885 1.752271 0.000000 14 C 2.498143 3.305756 2.674435 0.000000 15 H 3.481256 4.192653 3.736525 1.073577 0.000000 16 H 2.750880 3.680690 2.518649 1.073527 1.824120 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): 4.8423945 2.9417846 2.0731093 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 223.7435762481 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) = -231.688633691 A.U. after 8 cycles Convg = 0.9787D-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 -0.000861414 0.000090255 0.000181888 2 1 0.000050771 0.000092098 -0.000022627 3 6 0.000954121 -0.000590247 0.000476629 4 1 -0.000005425 0.000029008 0.000163035 5 1 0.000017091 -0.000172245 0.000185867 6 6 -0.002927358 0.000477805 0.000184290 7 1 -0.000317124 0.000082912 -0.000035118 8 1 -0.000429385 -0.000011358 -0.000100944 9 6 0.000908464 -0.000116758 -0.000296456 10 1 -0.000052025 0.000080910 0.000026513 11 6 -0.000993528 -0.000611937 -0.000512242 12 1 0.000031168 0.000054738 -0.000158921 13 1 -0.000022347 -0.000165911 -0.000163232 14 6 0.002908345 0.000707859 -0.000024734 15 1 0.000332941 0.000068300 0.000047102 16 1 0.000405705 -0.000015430 0.000048950 ------------------------------------------------------------------- Cartesian Forces: Max 0.002927358 RMS 0.000698175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000039201 Magnitude of corrector gradient = 0.0048639757 Magnitude of analytic gradient = 0.0048370961 Magnitude of difference = 0.0017219677 Angle between gradients (degrees)= 20.4462 Pt 25 Step number 12 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 -1.507972 -0.004263 -0.280795 2 1 0 -1.933149 0.133725 -1.260090 3 6 0 -0.731629 1.165709 0.270365 4 1 0 -1.210508 2.096353 -0.016185 5 1 0 -0.708376 1.126017 1.353656 6 6 0 -1.632163 -1.164182 0.327998 7 1 0 -2.157586 -1.986674 -0.119428 8 1 0 -1.208060 -1.341773 1.297700 9 6 0 1.508069 -0.004004 0.280714 10 1 0 1.933349 0.134080 1.259956 11 6 0 0.731409 1.165839 -0.270373 12 1 0 1.210233 2.096579 0.016128 13 1 0 0.708064 1.126185 -1.353633 14 6 0 1.632293 -1.163804 -0.327904 15 1 0 2.157984 -1.986193 0.119475 16 1 0 1.208039 -1.341563 -1.297593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076491 0.000000 3 C 1.508417 2.202484 0.000000 4 H 2.138011 2.433397 1.085143 0.000000 5 H 2.142036 3.052274 1.084267 1.752185 0.000000 6 C 1.315851 2.072963 2.498534 3.305653 2.674017 7 H 2.092365 2.418176 3.481782 4.192699 3.736178 8 H 2.090581 3.040582 2.751339 3.680627 2.518492 9 C 3.067865 3.772933 2.526772 3.448233 2.709387 10 H 3.773029 4.615240 3.024179 3.919553 2.823373 11 C 2.526673 3.024015 1.559768 2.168297 2.170722 12 H 3.448238 3.919487 2.168406 2.420957 2.532199 13 H 2.709190 2.823071 2.170634 2.531979 3.055441 14 C 3.347838 3.907036 3.372341 4.336740 3.680986 15 H 4.186585 4.809846 4.278682 5.294557 4.407389 16 H 3.193582 3.470582 3.536554 4.394388 4.097647 6 7 8 9 10 6 C 0.000000 7 H 1.073663 0.000000 8 H 1.073184 1.823664 0.000000 9 C 3.348029 4.186660 3.193938 0.000000 10 H 3.907289 4.809995 3.471026 1.076497 0.000000 11 C 3.372464 4.278716 3.536737 1.508452 2.202520 12 H 4.336939 5.294671 4.394637 2.138027 2.433395 13 H 3.681076 4.407392 4.097794 2.142061 3.052286 14 C 3.329697 3.883782 3.277479 1.315669 2.072785 15 H 3.883864 4.322178 3.624051 2.092239 2.417998 16 H 3.277309 3.623765 3.545854 2.090487 3.040502 11 12 13 14 15 11 C 0.000000 12 H 1.085188 0.000000 13 H 1.084237 1.752166 0.000000 14 C 2.498427 3.305540 2.674017 0.000000 15 H 3.481724 4.192606 3.736203 1.073696 0.000000 16 H 2.751258 3.680583 2.518510 1.073260 1.823739 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): 4.8429467 2.9428672 2.0736785 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 223.7736858221 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) = -231.688633251 A.U. after 8 cycles Convg = 0.8988D-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 -0.000511866 0.000406873 0.000126362 2 1 0.000009886 0.000054600 -0.000015206 3 6 -0.000570366 -0.000743008 0.001007193 4 1 0.000040768 -0.000058441 0.000181256 5 1 0.000172253 -0.000122266 -0.000064772 6 6 -0.003198534 0.000374020 -0.000038363 7 1 -0.000323489 0.000114551 -0.000035738 8 1 -0.000247825 -0.000025889 0.000165496 9 6 0.000463449 0.000618710 -0.000006580 10 1 -0.000009085 0.000066386 0.000011655 11 6 0.000607910 -0.000721967 -0.000974104 12 1 -0.000065278 -0.000080693 -0.000184513 13 1 -0.000165659 -0.000128490 0.000042604 14 6 0.003219077 0.000140266 -0.000123966 15 1 0.000307948 0.000127763 0.000024211 16 1 0.000270813 -0.000022416 -0.000115536 ------------------------------------------------------------------- Cartesian Forces: Max 0.003219077 RMS 0.000737886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000033408 Magnitude of corrector gradient = 0.0047818280 Magnitude of analytic gradient = 0.0051122244 Magnitude of difference = 0.0016053029 Angle between gradients (degrees)= 18.2820 Pt 25 Step number 13 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 -1.507954 -0.004187 -0.280724 2 1 0 -1.933653 0.133575 -1.259835 3 6 0 -0.732999 1.165670 0.270700 4 1 0 -1.211194 2.096347 -0.016165 5 1 0 -0.708058 1.126285 1.353582 6 6 0 -1.632167 -1.164260 0.327994 7 1 0 -2.157480 -1.986740 -0.119463 8 1 0 -1.207328 -1.341736 1.297826 9 6 0 1.507903 -0.003809 0.280781 10 1 0 1.933569 0.134077 1.259882 11 6 0 0.732760 1.165843 -0.270712 12 1 0 1.210657 2.096626 0.016163 13 1 0 0.707894 1.126394 -1.353621 14 6 0 1.632465 -1.163988 -0.328037 15 1 0 2.157892 -1.986333 0.119464 16 1 0 1.207730 -1.341528 -1.297826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076502 0.000000 3 C 1.507709 2.202119 0.000000 4 H 2.137826 2.433339 1.084953 0.000000 5 H 2.142138 3.052458 1.083884 1.752248 0.000000 6 C 1.315954 2.072792 2.498070 3.305634 2.674397 7 H 2.092465 2.417909 3.481244 4.192580 3.736523 8 H 2.090750 3.040677 2.750829 3.680625 2.518631 9 C 3.067683 3.773153 2.527731 3.448525 2.708966 10 H 3.773151 4.615667 3.025434 3.920247 2.823376 11 C 2.527818 3.025508 1.562554 2.170159 2.171601 12 H 3.448535 3.920258 2.170084 2.422067 2.532137 13 H 2.709115 2.823519 2.171667 2.532291 3.055138 14 C 3.348075 3.907572 3.373605 4.337447 3.681201 15 H 4.186583 4.810116 4.279632 5.295037 4.407392 16 H 3.193417 3.470686 3.537336 4.394637 4.097597 6 7 8 9 10 6 C 0.000000 7 H 1.073613 0.000000 8 H 1.073574 1.824151 0.000000 9 C 3.347972 4.186555 3.193260 0.000000 10 H 3.907502 4.810109 3.470548 1.076496 0.000000 11 C 3.373530 4.279619 3.537260 1.507673 2.202091 12 H 4.337310 5.294961 4.394501 2.137804 2.433318 13 H 3.681143 4.407394 4.097550 2.142112 3.052437 14 C 3.329895 3.883826 3.277110 1.316127 2.072951 15 H 3.883792 4.321981 3.623362 2.092584 2.418060 16 H 3.277153 3.623462 3.545407 2.090836 3.040744 11 12 13 14 15 11 C 0.000000 12 H 1.084915 0.000000 13 H 1.083912 1.752264 0.000000 14 C 2.498173 3.305752 2.674417 0.000000 15 H 3.481300 4.192670 3.736515 1.073584 0.000000 16 H 2.750903 3.680690 2.518648 1.073504 1.824087 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): 4.8423980 2.9419297 2.0731747 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 223.7463591060 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) = -231.688633381 A.U. after 8 cycles Convg = 0.8338D-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 -0.000828631 0.000129303 0.000168985 2 1 0.000047397 0.000089699 -0.000021427 3 6 0.000829648 -0.000598459 0.000515856 4 1 -0.000002302 0.000021646 0.000165651 5 1 0.000029203 -0.000169325 0.000167883 6 6 -0.002945860 0.000455375 0.000175907 7 1 -0.000320878 0.000085181 -0.000035663 8 1 -0.000416332 -0.000012308 -0.000080348 9 6 0.000877749 -0.000074834 -0.000281206 10 1 -0.000049408 0.000080175 0.000025620 11 6 -0.000862685 -0.000618595 -0.000547642 12 1 0.000020489 0.000041137 -0.000162038 13 1 -0.000033886 -0.000163871 -0.000147215 14 6 0.002924974 0.000678197 -0.000024388 15 1 0.000334531 0.000073113 0.000045883 16 1 0.000395993 -0.000016433 0.000034143 ------------------------------------------------------------------- Cartesian Forces: Max 0.002945860 RMS 0.000692396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000028071 Magnitude of corrector gradient = 0.0048417711 Magnitude of analytic gradient = 0.0047970615 Magnitude of difference = 0.0014597299 Angle between gradients (degrees)= 17.4130 Pt 25 Step number 14 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 -1.507962 -0.004255 -0.280794 2 1 0 -1.933192 0.133696 -1.260071 3 6 0 -0.731749 1.165715 0.270382 4 1 0 -1.210572 2.096355 -0.016227 5 1 0 -0.708381 1.126076 1.353642 6 6 0 -1.632139 -1.164195 0.328006 7 1 0 -2.157523 -1.986710 -0.119419 8 1 0 -1.207948 -1.341756 1.297712 9 6 0 1.508058 -0.003996 0.280716 10 1 0 1.933376 0.134055 1.259946 11 6 0 0.731530 1.165842 -0.270390 12 1 0 1.210264 2.096579 0.016182 13 1 0 0.708079 1.126241 -1.353622 14 6 0 1.632272 -1.163818 -0.327916 15 1 0 2.157912 -1.986231 0.119465 16 1 0 1.207946 -1.341546 -1.297606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076492 0.000000 3 C 1.508354 2.202456 0.000000 4 H 2.137990 2.433384 1.085130 0.000000 5 H 2.142045 3.052290 1.084236 1.752192 0.000000 6 C 1.315871 2.072955 2.498500 3.305662 2.674060 7 H 2.092391 2.418167 3.481747 4.192707 3.736222 8 H 2.090597 3.040590 2.751287 3.680632 2.518509 9 C 3.067845 3.772955 2.526869 3.448275 2.709398 10 H 3.773038 4.615283 3.024310 3.919649 2.823431 11 C 2.526769 3.024159 1.560007 2.168458 2.170807 12 H 3.448253 3.919572 2.168534 2.421052 2.532168 13 H 2.709210 2.823156 2.170727 2.531989 3.055427 14 C 3.347817 3.907044 3.372430 4.336778 3.681020 15 H 4.186534 4.809818 4.278748 5.294583 4.407412 16 H 3.193495 3.470518 3.536575 4.394352 4.097631 6 7 8 9 10 6 C 0.000000 7 H 1.073662 0.000000 8 H 1.073217 1.823710 0.000000 9 C 3.348005 4.186615 3.193833 0.000000 10 H 3.907283 4.809963 3.470931 1.076497 0.000000 11 C 3.372548 4.278785 3.536745 1.508389 2.202487 12 H 4.336949 5.294679 4.394566 2.138007 2.433380 13 H 3.681112 4.407425 4.097772 2.142070 3.052298 14 C 3.329657 3.883705 3.277374 1.315693 2.072787 15 H 3.883776 4.322041 3.623897 2.092264 2.418001 16 H 3.277217 3.623636 3.545733 2.090505 3.040514 11 12 13 14 15 11 C 0.000000 12 H 1.085164 0.000000 13 H 1.084209 1.752172 0.000000 14 C 2.498392 3.305553 2.674056 0.000000 15 H 3.481683 4.192617 3.736239 1.073690 0.000000 16 H 2.751207 3.680591 2.518527 1.073285 1.823772 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): 4.8428682 2.9428418 2.0736548 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 223.7717140449 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) = -231.688632979 A.U. after 8 cycles Convg = 0.7637D-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 -0.000543274 0.000367531 0.000136557 2 1 0.000013419 0.000058235 -0.000016107 3 6 -0.000452309 -0.000730241 0.000964556 4 1 0.000039016 -0.000052763 0.000180620 5 1 0.000161226 -0.000126798 -0.000046594 6 6 -0.003172358 0.000392347 -0.000027782 7 1 -0.000323665 0.000114775 -0.000034675 8 1 -0.000263619 -0.000025372 0.000145129 9 6 0.000493247 0.000575913 -0.000019604 10 1 -0.000011866 0.000068481 0.000012357 11 6 0.000483588 -0.000710626 -0.000935008 12 1 -0.000056302 -0.000069372 -0.000183382 13 1 -0.000155160 -0.000132201 0.000026222 14 6 0.003194232 0.000166298 -0.000126618 15 1 0.000310133 0.000125596 0.000024804 16 1 0.000283694 -0.000021804 -0.000100475 ------------------------------------------------------------------- Cartesian Forces: Max 0.003194232 RMS 0.000726847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000023692 Magnitude of corrector gradient = 0.0047734598 Magnitude of analytic gradient = 0.0050357405 Magnitude of difference = 0.0013545840 Angle between gradients (degrees)= 15.5783 Pt 25 Step number 15 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 -1.507957 -0.004201 -0.280728 2 1 0 -1.933622 0.133565 -1.259852 3 6 0 -0.732900 1.165677 0.270662 4 1 0 -1.211135 2.096345 -0.016217 5 1 0 -0.708109 1.126302 1.353575 6 6 0 -1.632131 -1.164254 0.327994 7 1 0 -2.157412 -1.986763 -0.119454 8 1 0 -1.207319 -1.341728 1.297808 9 6 0 1.507906 -0.003823 0.280783 10 1 0 1.933551 0.134064 1.259893 11 6 0 0.732659 1.165852 -0.270674 12 1 0 1.210627 2.096626 0.016205 13 1 0 0.707935 1.126414 -1.353612 14 6 0 1.632427 -1.163981 -0.328034 15 1 0 2.157833 -1.986354 0.119456 16 1 0 1.207706 -1.341519 -1.297806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076501 0.000000 3 C 1.507766 2.202150 0.000000 4 H 2.137840 2.433335 1.084966 0.000000 5 H 2.142135 3.052444 1.083912 1.752241 0.000000 6 C 1.315935 2.072797 2.498096 3.305635 2.674375 7 H 2.092452 2.417929 3.481279 4.192596 3.736505 8 H 2.090727 3.040663 2.750851 3.680628 2.518629 9 C 3.067690 3.773135 2.527655 3.448492 2.709020 10 H 3.773143 4.615641 3.025353 3.920211 2.823416 11 C 2.527743 3.025417 1.562341 2.170000 2.171534 12 H 3.448527 3.920233 2.169956 2.421979 2.532120 13 H 2.709160 2.823538 2.171593 2.532237 3.055167 14 C 3.348035 3.907508 3.373502 4.337372 3.681211 15 H 4.186537 4.810047 4.279544 5.294977 4.407414 16 H 3.193383 3.470628 3.537241 4.394562 4.097598 6 7 8 9 10 6 C 0.000000 7 H 1.073616 0.000000 8 H 1.073546 1.824111 0.000000 9 C 3.347934 4.186502 3.193239 0.000000 10 H 3.907448 4.810040 3.470513 1.076496 0.000000 11 C 3.373430 4.279528 3.537175 1.507731 2.202127 12 H 4.337260 5.294918 4.394456 2.137817 2.433317 13 H 3.681151 4.407407 4.097554 2.142110 3.052425 14 C 3.329821 3.883730 3.277059 1.316104 2.072947 15 H 3.883704 4.321854 3.623300 2.092572 2.418071 16 H 3.277091 3.623379 3.545357 2.090812 3.040727 11 12 13 14 15 11 C 0.000000 12 H 1.084939 0.000000 13 H 1.083938 1.752258 0.000000 14 C 2.498198 3.305749 2.674398 0.000000 15 H 3.481339 4.192682 3.736503 1.073590 0.000000 16 H 2.750924 3.680690 2.518646 1.073483 1.824057 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): 4.8424010 2.9420611 2.0732339 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 223.7488459002 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) = -231.688633028 A.U. after 8 cycles Convg = 0.7081D-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 -0.000800072 0.000163195 0.000157966 2 1 0.000044187 0.000087495 -0.000020428 3 6 0.000721061 -0.000607108 0.000550658 4 1 -0.000000580 0.000016241 0.000167738 5 1 0.000040355 -0.000166423 0.000151114 6 6 -0.002963060 0.000435749 0.000168111 7 1 -0.000323315 0.000087508 -0.000035889 8 1 -0.000405009 -0.000013098 -0.000062484 9 6 0.000850442 -0.000037359 -0.000267793 10 1 -0.000046811 0.000079225 0.000024779 11 6 -0.000748333 -0.000625934 -0.000579337 12 1 0.000012273 0.000030212 -0.000164540 13 1 -0.000044645 -0.000161698 -0.000132006 14 6 0.002941308 0.000651795 -0.000023099 15 1 0.000335209 0.000077496 0.000044716 16 1 0.000386991 -0.000017296 0.000020494 ------------------------------------------------------------------- Cartesian Forces: Max 0.002963060 RMS 0.000688712 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000019834 Magnitude of corrector gradient = 0.0048246985 Magnitude of analytic gradient = 0.0047715360 Magnitude of difference = 0.0012312346 Angle between gradients (degrees)= 14.7296 Pt 25 Step number 16 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 -1.507953 -0.004248 -0.280793 2 1 0 -1.933233 0.133673 -1.260052 3 6 0 -0.731854 1.165721 0.270396 4 1 0 -1.210629 2.096359 -0.016260 5 1 0 -0.708381 1.126126 1.353628 6 6 0 -1.632116 -1.164206 0.328012 7 1 0 -2.157466 -1.986740 -0.119413 8 1 0 -1.207849 -1.341744 1.297719 9 6 0 1.508049 -0.003989 0.280717 10 1 0 1.933404 0.134035 1.259935 11 6 0 0.731635 1.165846 -0.270405 12 1 0 1.210295 2.096578 0.016226 13 1 0 0.708088 1.126289 -1.353611 14 6 0 1.632251 -1.163831 -0.327925 15 1 0 2.157850 -1.986262 0.119458 16 1 0 1.207861 -1.341535 -1.297616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076492 0.000000 3 C 1.508299 2.202432 0.000000 4 H 2.137973 2.433375 1.085120 0.000000 5 H 2.142053 3.052302 1.084209 1.752198 0.000000 6 C 1.315888 2.072947 2.498470 3.305671 2.674097 7 H 2.092411 2.418159 3.481714 4.192713 3.736259 8 H 2.090611 3.040597 2.751243 3.680638 2.518526 9 C 3.067826 3.772975 2.526953 3.448313 2.709402 10 H 3.773049 4.615324 3.024427 3.919736 2.823482 11 C 2.526852 3.024285 1.560213 2.168601 2.170877 12 H 3.448270 3.919649 2.168650 2.421142 2.532142 13 H 2.709223 2.823228 2.170803 2.531998 3.055409 14 C 3.347796 3.907053 3.372506 4.336812 3.681044 15 H 4.186489 4.809795 4.278804 5.294607 4.407427 16 H 3.193417 3.470464 3.536592 4.394323 4.097612 6 7 8 9 10 6 C 0.000000 7 H 1.073659 0.000000 8 H 1.073245 1.823748 0.000000 9 C 3.347980 4.186574 3.193741 0.000000 10 H 3.907280 4.809938 3.470853 1.076497 0.000000 11 C 3.372619 4.278843 3.536752 1.508333 2.202459 12 H 4.336960 5.294686 4.394509 2.137989 2.433367 13 H 3.681138 4.407448 4.097749 2.142077 3.052309 14 C 3.329616 3.883634 3.277277 1.315715 2.072788 15 H 3.883698 4.321922 3.623760 2.092284 2.418001 16 H 3.277130 3.623518 3.545620 2.090520 3.040524 11 12 13 14 15 11 C 0.000000 12 H 1.085143 0.000000 13 H 1.084184 1.752177 0.000000 14 C 2.498363 3.305565 2.674091 0.000000 15 H 3.481647 4.192625 3.736270 1.073684 0.000000 16 H 2.751165 3.680598 2.518544 1.073306 1.823801 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): 4.8427991 2.9428247 2.0736359 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 223.7700617742 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) = -231.688632652 A.U. after 8 cycles Convg = 0.6484D-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 -0.000570319 0.000333986 0.000145571 2 1 0.000016564 0.000061202 -0.000016898 3 6 -0.000350283 -0.000718392 0.000928185 4 1 0.000038049 -0.000048610 0.000180052 5 1 0.000151215 -0.000130769 -0.000030240 6 6 -0.003150319 0.000408698 -0.000019269 7 1 -0.000324118 0.000114306 -0.000034117 8 1 -0.000276637 -0.000024890 0.000128300 9 6 0.000519360 0.000538628 -0.000031111 10 1 -0.000014452 0.000070353 0.000013044 11 6 0.000376168 -0.000700202 -0.000901266 12 1 -0.000049389 -0.000060030 -0.000182455 13 1 -0.000145479 -0.000135512 0.000011194 14 6 0.003172692 0.000189182 -0.000129222 15 1 0.000312168 0.000123278 0.000025496 16 1 0.000294782 -0.000021228 -0.000087263 ------------------------------------------------------------------- Cartesian Forces: Max 0.003172692 RMS 0.000718222 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000016622 Magnitude of corrector gradient = 0.0047683345 Magnitude of analytic gradient = 0.0049759884 Magnitude of difference = 0.0011391781 Angle between gradients (degrees)= 13.2043 Pt 25 Step number 17 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30874 NET REACTION COORDINATE UP TO THIS POINT = 7.82564 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 17 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 -1.514373 -0.001978 -0.279238 2 1 0 -1.931772 0.141421 -1.261287 3 6 0 -0.732135 1.159869 0.277337 4 1 0 -1.209781 2.094461 0.002439 5 1 0 -0.697608 1.110736 1.359544 6 6 0 -1.658898 -1.160679 0.328448 7 1 0 -2.191593 -1.975975 -0.123246 8 1 0 -1.242466 -1.343957 1.301485 9 6 0 1.514074 -0.001465 0.279491 10 1 0 1.931008 0.142103 1.261687 11 6 0 0.731795 1.160072 -0.277349 12 1 0 1.208928 2.094833 -0.002410 13 1 0 0.697625 1.110748 -1.359655 14 6 0 1.659541 -1.160420 -0.328692 15 1 0 2.192248 -1.975520 0.123140 16 1 0 1.243560 -1.343676 -1.301673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076664 0.000000 3 C 1.507170 2.200847 0.000000 4 H 2.137095 2.435701 1.084978 0.000000 5 H 2.142626 3.054748 1.083872 1.752647 0.000000 6 C 1.316342 2.072964 2.499290 3.302109 2.673306 7 H 2.092754 2.417852 3.481954 4.189057 3.736100 8 H 2.091297 3.041264 2.752901 3.675773 2.515106 9 C 3.079557 3.777336 2.528667 3.448050 2.700934 10 H 3.777017 4.613726 3.016144 3.906656 2.803114 11 C 2.528960 3.016683 1.565493 2.172805 2.173717 12 H 3.448133 3.906992 2.172589 2.418714 2.541308 13 H 2.701554 2.804104 2.174021 2.541887 3.056259 14 C 3.379077 3.932181 3.386905 4.351656 3.682994 15 H 4.218508 4.837935 4.290275 5.305951 4.405104 16 H 3.232912 3.505692 3.558705 4.420449 4.107840 6 7 8 9 10 6 C 0.000000 7 H 1.073545 0.000000 8 H 1.074154 1.824869 0.000000 9 C 3.378450 4.218158 3.231914 0.000000 10 H 3.931362 4.837368 3.504411 1.076641 0.000000 11 C 3.386487 4.290074 3.558172 1.507050 2.200682 12 H 4.351121 5.305622 4.419813 2.137065 2.435671 13 H 3.682700 4.405014 4.107456 2.142524 3.054659 14 C 3.382879 3.941899 3.333587 1.316899 2.073539 15 H 3.941756 4.390759 3.685732 2.093146 2.418442 16 H 3.333923 3.686295 3.599549 2.091599 3.041535 11 12 13 14 15 11 C 0.000000 12 H 1.084908 0.000000 13 H 1.083969 1.752703 0.000000 14 C 2.499607 3.302451 2.673271 0.000000 15 H 3.482134 4.189326 3.735992 1.073460 0.000000 16 H 2.753161 3.675952 2.515075 1.073925 1.824645 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): 4.8693916 2.8896118 2.0535306 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 223.3123557092 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) = -231.689074336 A.U. after 9 cycles Convg = 0.9344D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001052404 -0.000484959 0.000357052 2 1 0.000100014 0.000061185 0.000041371 3 6 0.002304913 -0.000414754 -0.000079446 4 1 0.000030977 0.000016947 0.000125260 5 1 -0.000058978 -0.000169462 0.000135514 6 6 -0.002111151 0.000878163 0.000225154 7 1 -0.000288147 0.000070880 -0.000031598 8 1 -0.000583275 0.000045849 -0.000363079 9 6 0.001211829 -0.001125115 -0.000724767 10 1 -0.000091274 0.000019264 -0.000029267 11 6 -0.002393616 -0.000448679 -0.000029017 12 1 0.000013849 0.000047603 -0.000117972 13 1 0.000032180 -0.000152488 -0.000063631 14 6 0.002034123 0.001576230 0.000282022 15 1 0.000326837 0.000037969 0.000064271 16 1 0.000524122 0.000041367 0.000208133 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393616 RMS 0.000780831 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence 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 -1.514350 -0.002345 -0.279283 2 1 0 -1.930563 0.141293 -1.261659 3 6 0 -0.728352 1.159790 0.276140 4 1 0 -1.207458 2.094226 0.001952 5 1 0 -0.697493 1.110183 1.359052 6 6 0 -1.658320 -1.160185 0.328456 7 1 0 -2.192425 -1.975269 -0.122880 8 1 0 -1.245038 -1.343622 1.301354 9 6 0 1.514531 -0.002163 0.279096 10 1 0 1.930830 0.141524 1.261443 11 6 0 0.728061 1.159896 -0.276130 12 1 0 1.207196 2.094416 -0.001959 13 1 0 0.696961 1.110453 -1.358943 14 6 0 1.658444 -1.159594 -0.328280 15 1 0 2.192986 -1.974580 0.122923 16 1 0 1.244949 -1.343287 -1.301236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076536 0.000000 3 C 1.508922 2.201698 0.000000 4 H 2.137495 2.435887 1.085308 0.000000 5 H 2.142221 3.054069 1.084487 1.752178 0.000000 6 C 1.315549 2.072783 2.499973 3.301678 2.672057 7 H 2.092051 2.417690 3.483005 4.188859 3.735098 8 H 2.090447 3.040387 2.754106 3.675413 2.514814 9 C 3.079919 3.776662 2.525998 3.446865 2.701235 10 H 3.776745 4.612636 3.013128 3.904897 2.802840 11 C 2.525712 3.012824 1.557607 2.167150 2.169907 12 H 3.446756 3.904750 2.167305 2.414657 2.539470 13 H 2.700719 2.802253 2.169665 2.539027 3.054833 14 C 3.377609 3.929946 3.382552 4.348539 3.680953 15 H 4.218509 4.837111 4.287419 5.304040 4.404389 16 H 3.233611 3.505627 3.556322 4.419174 4.107277 6 7 8 9 10 6 C 0.000000 7 H 1.073934 0.000000 8 H 1.072838 1.823448 0.000000 9 C 3.377934 4.218561 3.234153 0.000000 10 H 3.930256 4.837189 3.506194 1.076549 0.000000 11 C 3.382768 4.287422 3.556569 1.509036 2.201787 12 H 4.348884 5.304185 4.419523 2.137543 2.435902 13 H 3.681096 4.404326 4.107436 2.142313 3.054126 14 C 3.381158 3.941663 3.334634 1.315014 2.072275 15 H 3.941832 4.392294 3.688742 2.091679 2.417199 16 H 3.334426 3.688287 3.601876 2.090153 3.040136 11 12 13 14 15 11 C 0.000000 12 H 1.085388 0.000000 13 H 1.084388 1.752121 0.000000 14 C 2.499673 3.301316 2.672046 0.000000 15 H 3.482842 4.188568 3.735163 1.074021 0.000000 16 H 2.753896 3.675234 2.514848 1.073017 1.823604 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): 4.8730695 2.8930578 2.0555716 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 223.4299916007 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) = -231.689075141 A.U. after 9 cycles Convg = 0.6722D-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 -0.000044069 0.000770604 -0.000016512 2 1 -0.000017764 0.000010124 -0.000018240 3 6 -0.001404666 -0.000820266 0.001262208 4 1 0.000060476 -0.000101357 0.000147264 5 1 0.000175032 -0.000062713 -0.000180162 6 6 -0.003266682 -0.000007475 -0.000222615 7 1 -0.000138083 0.000239532 0.000031807 8 1 0.000022100 -0.000038837 0.000443421 9 6 -0.000112434 0.001404556 0.000361852 10 1 0.000021690 0.000041404 0.000009164 11 6 0.001484300 -0.000772193 -0.001156068 12 1 -0.000098756 -0.000140229 -0.000156689 13 1 -0.000154890 -0.000079898 0.000108137 14 6 0.003348386 -0.000689120 -0.000227783 15 1 0.000097114 0.000274481 -0.000060034 16 1 0.000028248 -0.000028613 -0.000325748 ------------------------------------------------------------------- Cartesian Forces: Max 0.003348386 RMS 0.000844351 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000233454 Magnitude of corrector gradient = 0.0043594544 Magnitude of analytic gradient = 0.0058498357 Magnitude of difference = 0.0042761039 Angle between gradients (degrees)= 46.7606 Pt 26 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 -1.513984 -0.002133 -0.279307 2 1 0 -1.930936 0.141009 -1.261456 3 6 0 -0.731862 1.159784 0.277189 4 1 0 -1.209408 2.094260 0.002180 5 1 0 -0.697862 1.110670 1.359319 6 6 0 -1.658688 -1.160558 0.328558 7 1 0 -2.191244 -1.975665 -0.123148 8 1 0 -1.242869 -1.343626 1.301706 9 6 0 1.513659 -0.001543 0.279563 10 1 0 1.930259 0.141713 1.261827 11 6 0 0.731456 1.160068 -0.277176 12 1 0 1.208517 2.094690 -0.002121 13 1 0 0.697758 1.110761 -1.359397 14 6 0 1.659415 -1.160253 -0.328827 15 1 0 2.192013 -1.975155 0.123012 16 1 0 1.244036 -1.343240 -1.301972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076548 0.000000 3 C 1.507135 2.200706 0.000000 4 H 2.137023 2.435686 1.084861 0.000000 5 H 2.142308 3.054370 1.083777 1.752413 0.000000 6 C 1.316202 2.072762 2.499127 3.301851 2.672852 7 H 2.092342 2.417399 3.481538 4.188556 3.735420 8 H 2.091102 3.040950 2.752785 3.675452 2.514741 9 C 3.078792 3.776281 2.528053 3.447379 2.700688 10 H 3.776055 4.612568 3.015438 3.905977 2.802749 11 C 2.528382 3.015894 1.564806 2.172028 2.173362 12 H 3.447536 3.906271 2.171896 2.417928 2.540884 13 H 2.701283 2.803576 2.173622 2.541347 3.056006 14 C 3.378484 3.931119 3.386449 4.351042 3.682891 15 H 4.217712 4.836695 4.289600 5.305130 4.404787 16 H 3.232813 3.505008 3.558518 4.420023 4.107933 6 7 8 9 10 6 C 0.000000 7 H 1.073337 0.000000 8 H 1.073982 1.824582 0.000000 9 C 3.377796 4.217303 3.231781 0.000000 10 H 3.930323 4.836138 3.503793 1.076531 0.000000 11 C 3.386001 4.289373 3.557992 1.507030 2.200614 12 H 4.350500 5.304791 4.419419 2.136972 2.435691 13 H 3.682515 4.404619 4.107495 2.142220 3.054330 14 C 3.382597 3.941418 3.333994 1.316811 2.073319 15 H 3.941284 4.390164 3.685996 2.092801 2.417964 16 H 3.334337 3.686562 3.600533 2.091436 3.041226 11 12 13 14 15 11 C 0.000000 12 H 1.084786 0.000000 13 H 1.083868 1.752481 0.000000 14 C 2.499533 3.302226 2.672894 0.000000 15 H 3.481810 4.188862 3.735401 1.073259 0.000000 16 H 2.753088 3.675627 2.514724 1.073795 1.824434 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): 4.8701402 2.8905991 2.0541811 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 223.3422265462 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) = -231.689074939 A.U. after 9 cycles Convg = 0.6304D-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 -0.001017401 -0.000347427 0.000330267 2 1 0.000063139 0.000070693 -0.000038942 3 6 0.002066032 -0.000451134 -0.000053284 4 1 -0.000043215 0.000083603 0.000107525 5 1 -0.000018737 -0.000157498 0.000210647 6 6 -0.002154096 0.000860475 0.000241891 7 1 -0.000357737 -0.000066086 -0.000085614 8 1 -0.000520682 0.000023691 -0.000251711 9 6 0.001212478 -0.001052563 -0.000727344 10 1 -0.000067573 0.000038552 0.000050834 11 6 -0.002150389 -0.000526291 -0.000042975 12 1 0.000077083 0.000120188 -0.000097850 13 1 -0.000001958 -0.000140171 -0.000142827 14 6 0.002043048 0.001621580 0.000259607 15 1 0.000394724 -0.000092426 0.000114056 16 1 0.000475283 0.000014813 0.000125720 ------------------------------------------------------------------- Cartesian Forces: Max 0.002154096 RMS 0.000751843 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000196663 Magnitude of corrector gradient = 0.0043478385 Magnitude of analytic gradient = 0.0052089213 Magnitude of difference = 0.0040405790 Angle between gradients (degrees)= 49.0100 Pt 26 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 -1.514178 -0.002386 -0.279264 2 1 0 -1.930482 0.141003 -1.261659 3 6 0 -0.728691 1.159835 0.276157 4 1 0 -1.208065 2.094187 0.001888 5 1 0 -0.697645 1.110369 1.358978 6 6 0 -1.658259 -1.160199 0.328564 7 1 0 -2.192273 -1.975323 -0.122771 8 1 0 -1.244718 -1.343456 1.301602 9 6 0 1.514372 -0.002221 0.279084 10 1 0 1.930583 0.141236 1.261527 11 6 0 0.728393 1.159922 -0.276145 12 1 0 1.207697 2.094377 -0.001871 13 1 0 0.697173 1.110618 -1.358884 14 6 0 1.658390 -1.159560 -0.328402 15 1 0 2.192795 -1.974594 0.122803 16 1 0 1.244793 -1.343061 -1.301535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076554 0.000000 3 C 1.508722 2.201636 0.000000 4 H 2.137375 2.435850 1.085374 0.000000 5 H 2.142146 3.054062 1.084394 1.752176 0.000000 6 C 1.315578 2.072689 2.499881 3.301579 2.672080 7 H 2.092076 2.417526 3.482877 4.188689 3.735102 8 H 2.090506 3.040427 2.753959 3.675322 2.514724 9 C 3.079590 3.776430 2.526206 3.447235 2.701305 10 H 3.776380 4.612405 3.013343 3.905358 2.802909 11 C 2.525885 3.013145 1.558246 2.167954 2.170176 12 H 3.447024 3.905241 2.168010 2.415765 2.539786 13 H 2.700821 2.802530 2.169993 2.539496 3.054879 14 C 3.377374 3.929686 3.382787 4.348854 3.681132 15 H 4.218165 4.836724 4.287569 5.304287 4.404517 16 H 3.233321 3.505196 3.556436 4.419287 4.107397 6 7 8 9 10 6 C 0.000000 7 H 1.073919 0.000000 8 H 1.073034 1.823720 0.000000 9 C 3.377714 4.218274 3.233734 0.000000 10 H 3.929877 4.836738 3.505489 1.076570 0.000000 11 C 3.383008 4.287606 3.556593 1.508847 2.201685 12 H 4.349156 5.304420 4.419512 2.137454 2.435878 13 H 3.681325 4.404532 4.107506 2.142234 3.054104 14 C 3.381090 3.941492 3.334482 1.314996 2.072205 15 H 3.941598 4.391939 3.688415 2.091635 2.417061 16 H 3.334422 3.688178 3.601942 2.090187 3.040186 11 12 13 14 15 11 C 0.000000 12 H 1.085434 0.000000 13 H 1.084310 1.752113 0.000000 14 C 2.499525 3.301190 2.671992 0.000000 15 H 3.482646 4.188376 3.735079 1.073990 0.000000 16 H 2.753727 3.675117 2.514700 1.073183 1.823810 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): 4.8729301 2.8931001 2.0556024 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 223.4267745149 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) = -231.689075596 A.U. after 9 cycles Convg = 0.5847D-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 -0.000162181 0.000670314 -0.000033256 2 1 -0.000000181 0.000028034 -0.000012056 3 6 -0.001119622 -0.000726150 0.001141291 4 1 0.000126259 -0.000132111 0.000144466 5 1 0.000161204 -0.000077251 -0.000121339 6 6 -0.003151367 0.000020809 -0.000105006 7 1 -0.000137320 0.000229345 0.000040544 8 1 -0.000059878 -0.000035595 0.000318501 9 6 -0.000032241 0.001372534 0.000409313 10 1 0.000011910 0.000049403 -0.000001835 11 6 0.001195805 -0.000666572 -0.001054345 12 1 -0.000145272 -0.000162848 -0.000152989 13 1 -0.000147574 -0.000091854 0.000060200 14 6 0.003262075 -0.000708416 -0.000351520 15 1 0.000102353 0.000253130 -0.000062684 16 1 0.000096032 -0.000022771 -0.000219284 ------------------------------------------------------------------- Cartesian Forces: Max 0.003262075 RMS 0.000794940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000169669 Magnitude of corrector gradient = 0.0042846492 Magnitude of analytic gradient = 0.0055075056 Magnitude of difference = 0.0037425115 Angle between gradients (degrees)= 42.7003 Pt 26 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 -1.513912 -0.002203 -0.279353 2 1 0 -1.930573 0.140888 -1.261642 3 6 0 -0.731542 1.159816 0.277038 4 1 0 -1.208956 2.094208 0.001791 5 1 0 -0.698048 1.110806 1.359252 6 6 0 -1.658549 -1.160528 0.328607 7 1 0 -2.190880 -1.975759 -0.123063 8 1 0 -1.243042 -1.343495 1.301778 9 6 0 1.513555 -0.001603 0.279612 10 1 0 1.929940 0.141554 1.261987 11 6 0 0.731137 1.160112 -0.277026 12 1 0 1.208180 2.094642 -0.001764 13 1 0 0.697884 1.110912 -1.359314 14 6 0 1.659295 -1.160227 -0.328872 15 1 0 2.191686 -1.975250 0.122947 16 1 0 1.244191 -1.343097 -1.302072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076556 0.000000 3 C 1.507303 2.200779 0.000000 4 H 2.137050 2.435663 1.084792 0.000000 5 H 2.142299 3.054331 1.083840 1.752372 0.000000 6 C 1.316150 2.072818 2.499200 3.301856 2.672779 7 H 2.092280 2.417503 3.481607 4.188604 3.735329 8 H 2.091030 3.040923 2.752870 3.675450 2.514739 9 C 3.078635 3.775948 2.527718 3.446980 2.700789 10 H 3.775780 4.612187 3.015041 3.905589 2.802719 11 C 2.528088 3.015458 1.564102 2.171229 2.173110 12 H 3.447260 3.905921 2.171209 2.417138 2.540473 13 H 2.701366 2.803439 2.173315 2.540771 3.056015 14 C 3.378271 3.930663 3.386123 4.350580 3.682990 15 H 4.217370 4.836129 4.289247 5.304671 4.404855 16 H 3.232813 3.504708 3.558326 4.419622 4.108111 6 7 8 9 10 6 C 0.000000 7 H 1.073305 0.000000 8 H 1.073864 1.824371 0.000000 9 C 3.377536 4.216904 3.231767 0.000000 10 H 3.929869 4.835550 3.503536 1.076538 0.000000 11 C 3.385670 4.289007 3.557815 1.507184 2.200716 12 H 4.350105 5.304384 4.419106 2.136977 2.435685 13 H 3.682566 4.404635 4.107641 2.142215 3.054315 14 C 3.382361 3.940977 3.334091 1.316777 2.073335 15 H 3.940860 4.389466 3.685934 2.092770 2.418011 16 H 3.334418 3.686467 3.600883 2.091383 3.041190 11 12 13 14 15 11 C 0.000000 12 H 1.084751 0.000000 13 H 1.083916 1.752447 0.000000 14 C 2.499628 3.302223 2.672863 0.000000 15 H 3.481907 4.188897 3.735363 1.073239 0.000000 16 H 2.753180 3.675615 2.514734 1.073718 1.824292 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): 4.8700771 2.8911624 2.0544645 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 223.3534469946 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) = -231.689075399 A.U. after 9 cycles Convg = 0.5388D-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 -0.000932105 -0.000242452 0.000299602 2 1 0.000053240 0.000057131 -0.000029327 3 6 0.001753008 -0.000539734 0.000043141 4 1 -0.000098886 0.000125027 0.000110446 5 1 0.000011028 -0.000143598 0.000172320 6 6 -0.002211250 0.000830571 0.000202928 7 1 -0.000380982 -0.000079913 -0.000102323 8 1 -0.000471215 0.000021628 -0.000175772 9 6 0.001155011 -0.000983049 -0.000710634 10 1 -0.000064622 0.000034535 0.000045511 11 6 -0.001828191 -0.000613463 -0.000119496 12 1 0.000108654 0.000145338 -0.000102664 13 1 -0.000025900 -0.000130114 -0.000115499 14 6 0.002079374 0.001605335 0.000281689 15 1 0.000412719 -0.000098794 0.000124358 16 1 0.000440119 0.000011551 0.000075721 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211250 RMS 0.000714583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000138344 Magnitude of corrector gradient = 0.0042655616 Magnitude of analytic gradient = 0.0049507784 Magnitude of difference = 0.0034916736 Angle between gradients (degrees)= 43.7424 Pt 26 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 -1.514131 -0.002392 -0.279250 2 1 0 -1.930577 0.140798 -1.261611 3 6 0 -0.729025 1.159870 0.276192 4 1 0 -1.208484 2.094211 0.001813 5 1 0 -0.697681 1.110580 1.358926 6 6 0 -1.658215 -1.160212 0.328623 7 1 0 -2.192048 -1.975451 -0.122719 8 1 0 -1.244416 -1.343314 1.301726 9 6 0 1.514337 -0.002248 0.279070 10 1 0 1.930594 0.141025 1.261522 11 6 0 0.728730 1.159936 -0.276183 12 1 0 1.208019 2.094379 -0.001761 13 1 0 0.697258 1.110812 -1.358848 14 6 0 1.658339 -1.159568 -0.328463 15 1 0 2.192519 -1.974726 0.122755 16 1 0 1.244575 -1.342906 -1.301676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076552 0.000000 3 C 1.508563 2.201608 0.000000 4 H 2.137327 2.435875 1.085430 0.000000 5 H 2.142177 3.054132 1.084308 1.752200 0.000000 6 C 1.315606 2.072596 2.499786 3.301566 2.672199 7 H 2.092136 2.417426 3.482787 4.188682 3.735236 8 H 2.090527 3.040412 2.753776 3.675275 2.514715 9 C 3.079503 3.776453 2.526500 3.447574 2.701389 10 H 3.776331 4.612466 3.013717 3.905843 2.803097 11 C 2.526152 3.013574 1.558899 2.168628 2.170407 12 H 3.447253 3.905700 2.168572 2.416506 2.539886 13 H 2.700925 2.802838 2.170264 2.539749 3.054857 14 C 3.377283 3.929636 3.383033 4.349119 3.681262 15 H 4.217933 4.836510 4.287733 5.304498 4.404599 16 H 3.233077 3.504936 3.556495 4.419317 4.107403 6 7 8 9 10 6 C 0.000000 7 H 1.073918 0.000000 8 H 1.073166 1.823910 0.000000 9 C 3.377636 4.218087 3.233420 0.000000 10 H 3.929767 4.836503 3.505077 1.076572 0.000000 11 C 3.383251 4.287790 3.556595 1.508693 2.201634 12 H 4.349347 5.304583 4.419418 2.137415 2.435896 13 H 3.681489 4.404670 4.107492 2.142263 3.054167 14 C 3.381019 3.941252 3.334257 1.315000 2.072129 15 H 3.941315 4.391433 3.687977 2.091659 2.416981 16 H 3.334283 3.687876 3.601775 2.090190 3.040174 11 12 13 14 15 11 C 0.000000 12 H 1.085454 0.000000 13 H 1.084235 1.752132 0.000000 14 C 2.499401 3.301166 2.672077 0.000000 15 H 3.482519 4.188360 3.735170 1.073978 0.000000 16 H 2.753534 3.675057 2.514668 1.073292 1.823951 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): 4.8727391 2.8930117 2.0555398 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 223.4209841944 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) = -231.689075703 A.U. after 9 cycles Convg = 0.4827D-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 -0.000248454 0.000584828 -0.000023836 2 1 0.000013901 0.000048442 -0.000018148 3 6 -0.000830184 -0.000642404 0.001017366 4 1 0.000172905 -0.000162723 0.000146607 5 1 0.000133077 -0.000096607 -0.000068857 6 6 -0.003058803 0.000036529 -0.000029171 7 1 -0.000139332 0.000233613 0.000049634 8 1 -0.000118172 -0.000036120 0.000235957 9 6 0.000031279 0.001323473 0.000420001 10 1 0.000001642 0.000063613 -0.000000035 11 6 0.000893809 -0.000581994 -0.000945640 12 1 -0.000168076 -0.000175730 -0.000154083 13 1 -0.000123057 -0.000108244 0.000015980 14 6 0.003185814 -0.000713859 -0.000427728 15 1 0.000109802 0.000249760 -0.000066825 16 1 0.000143849 -0.000022576 -0.000151222 ------------------------------------------------------------------- Cartesian Forces: Max 0.003185814 RMS 0.000752764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000118142 Magnitude of corrector gradient = 0.0042114633 Magnitude of analytic gradient = 0.0052153043 Magnitude of difference = 0.0032323583 Angle between gradients (degrees)= 38.2707 Pt 26 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513889 -0.002251 -0.279380 2 1 0 -1.930349 0.140817 -1.261764 3 6 0 -0.731259 1.159844 0.276909 4 1 0 -1.208608 2.094177 0.001477 5 1 0 -0.698250 1.110928 1.359217 6 6 0 -1.658430 -1.160517 0.328640 7 1 0 -2.190590 -1.975874 -0.123002 8 1 0 -1.243059 -1.343420 1.301792 9 6 0 1.513508 -0.001638 0.279645 10 1 0 1.929732 0.141469 1.262100 11 6 0 0.730851 1.160155 -0.276897 12 1 0 1.207928 2.094628 -0.001489 13 1 0 0.698048 1.111040 -1.359271 14 6 0 1.659191 -1.160221 -0.328905 15 1 0 2.191428 -1.975369 0.122895 16 1 0 1.244207 -1.343014 -1.302104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076562 0.000000 3 C 1.507459 2.200852 0.000000 4 H 2.137075 2.435632 1.084760 0.000000 5 H 2.142297 3.054296 1.083915 1.752342 0.000000 6 C 1.316115 2.072871 2.499279 3.301880 2.672732 7 H 2.092263 2.417620 3.481710 4.188687 3.735291 8 H 2.090978 3.040912 2.752936 3.675471 2.514745 9 C 3.078577 3.775762 2.527454 3.446698 2.700953 10 H 3.775624 4.611953 3.014724 3.905306 2.802779 11 C 2.527855 3.015128 1.563478 2.170573 2.172928 12 H 3.447088 3.905695 2.170662 2.416537 2.540217 13 H 2.701527 2.803446 2.173105 2.540379 3.056112 14 C 3.378133 3.930359 3.385847 4.350233 3.683124 15 H 4.217154 4.835760 4.288983 5.304356 4.404992 16 H 3.232754 3.504452 3.558095 4.419265 4.108235 6 7 8 9 10 6 C 0.000000 7 H 1.073304 0.000000 8 H 1.073784 1.824240 0.000000 9 C 3.377364 4.216642 3.231690 0.000000 10 H 3.929557 4.835152 3.503294 1.076541 0.000000 11 C 3.385388 4.288727 3.557593 1.507333 2.200807 12 H 4.349824 5.304119 4.418830 2.136995 2.435671 13 H 3.682663 4.404728 4.107740 2.142212 3.054292 14 C 3.382155 3.940622 3.334035 1.316765 2.073376 15 H 3.940523 4.388912 3.685764 2.092787 2.418114 16 H 3.334356 3.686275 3.600939 2.091349 3.041180 11 12 13 14 15 11 C 0.000000 12 H 1.084754 0.000000 13 H 1.083984 1.752425 0.000000 14 C 2.499733 3.302254 2.672841 0.000000 15 H 3.482044 4.188988 3.735361 1.073250 0.000000 16 H 2.753260 3.675636 2.514745 1.073657 1.824205 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): 4.8699651 2.8916042 2.0546689 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 223.3611402634 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) = -231.689075332 A.U. after 9 cycles Convg = 0.4483D-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 -0.000854145 -0.000164041 0.000276243 2 1 0.000042788 0.000046728 -0.000021122 3 6 0.001459977 -0.000601440 0.000135416 4 1 -0.000134068 0.000146260 0.000114779 5 1 0.000043502 -0.000132438 0.000125293 6 6 -0.002255017 0.000799721 0.000168154 7 1 -0.000392093 -0.000075408 -0.000106770 8 1 -0.000439063 0.000020471 -0.000122562 9 6 0.001096818 -0.000939476 -0.000703465 10 1 -0.000057877 0.000029139 0.000040179 11 6 -0.001521451 -0.000675084 -0.000201683 12 1 0.000121016 0.000149105 -0.000107916 13 1 -0.000056000 -0.000121326 -0.000073545 14 6 0.002111047 0.001595614 0.000316872 15 1 0.000418843 -0.000087119 0.000124233 16 1 0.000415724 0.000009293 0.000035896 ------------------------------------------------------------------- Cartesian Forces: Max 0.002255017 RMS 0.000684857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000097519 Magnitude of corrector gradient = 0.0042071368 Magnitude of analytic gradient = 0.0047448253 Magnitude of difference = 0.0030285192 Angle between gradients (degrees)= 38.9670 Pt 26 Step number 7 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514110 -0.002385 -0.279239 2 1 0 -1.930694 0.140672 -1.261561 3 6 0 -0.729317 1.159891 0.276224 4 1 0 -1.208773 2.094237 0.001741 5 1 0 -0.697674 1.110747 1.358878 6 6 0 -1.658164 -1.160225 0.328658 7 1 0 -2.191852 -1.975553 -0.122692 8 1 0 -1.244195 -1.343218 1.301799 9 6 0 1.514337 -0.002263 0.279049 10 1 0 1.930686 0.140883 1.261483 11 6 0 0.729031 1.159938 -0.276217 12 1 0 1.208238 2.094378 -0.001654 13 1 0 0.697273 1.110974 -1.358805 14 6 0 1.658269 -1.159577 -0.328491 15 1 0 2.192273 -1.974832 0.122736 16 1 0 1.244370 -1.342808 -1.301749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076551 0.000000 3 C 1.508418 2.201567 0.000000 4 H 2.137289 2.435881 1.085459 0.000000 5 H 2.142209 3.054192 1.084231 1.752226 0.000000 6 C 1.315631 2.072535 2.499689 3.301568 2.672305 7 H 2.092184 2.417360 3.482693 4.188689 3.735354 8 H 2.090543 3.040398 2.753627 3.675256 2.514735 9 C 3.079477 3.776526 2.526775 3.447831 2.701447 10 H 3.776370 4.612592 3.014088 3.906245 2.803284 11 C 2.526397 3.013957 1.559477 2.169161 2.170586 12 H 3.447412 3.906050 2.169009 2.417014 2.539897 13 H 2.700971 2.803061 2.170454 2.539863 3.054780 14 C 3.377205 3.929621 3.383220 4.349286 3.681312 15 H 4.217749 4.836372 4.287859 5.304628 4.404616 16 H 3.232874 3.504762 3.556535 4.419307 4.107360 6 7 8 9 10 6 C 0.000000 7 H 1.073918 0.000000 8 H 1.073247 1.824027 0.000000 9 C 3.377588 4.217951 3.233215 0.000000 10 H 3.929745 4.836380 3.504862 1.076575 0.000000 11 C 3.383449 4.287940 3.556620 1.508555 2.201583 12 H 4.349461 5.304677 4.419331 2.137380 2.435896 13 H 3.681571 4.404732 4.107453 2.142302 3.054225 14 C 3.380914 3.941016 3.334047 1.314989 2.072058 15 H 3.941048 4.390990 3.687607 2.091665 2.416904 16 H 3.334107 3.687569 3.601586 2.090184 3.040153 11 12 13 14 15 11 C 0.000000 12 H 1.085451 0.000000 13 H 1.084160 1.752149 0.000000 14 C 2.499273 3.301147 2.672164 0.000000 15 H 3.482388 4.188349 3.735263 1.073968 0.000000 16 H 2.753366 3.675024 2.514680 1.073368 1.824043 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): 4.8726193 2.8929376 2.0554856 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 223.4165753609 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) = -231.689075267 A.U. after 8 cycles Convg = 0.9565D-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 -0.000318406 0.000511335 -0.000013308 2 1 0.000026081 0.000061943 -0.000022202 3 6 -0.000563949 -0.000577387 0.000915149 4 1 0.000201660 -0.000180447 0.000148670 5 1 0.000103251 -0.000112264 -0.000021176 6 6 -0.002997489 0.000052442 0.000013454 7 1 -0.000141251 0.000236686 0.000054993 8 1 -0.000154336 -0.000036923 0.000184951 9 6 0.000080856 0.001296783 0.000434597 10 1 -0.000008237 0.000074784 0.000001458 11 6 0.000615455 -0.000516207 -0.000848178 12 1 -0.000176583 -0.000177218 -0.000155565 13 1 -0.000093714 -0.000122528 -0.000030140 14 6 0.003134805 -0.000735452 -0.000489668 15 1 0.000115947 0.000246833 -0.000069132 16 1 0.000175910 -0.000022382 -0.000103905 ------------------------------------------------------------------- Cartesian Forces: Max 0.003134805 RMS 0.000724428 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000085115 Magnitude of corrector gradient = 0.0041640077 Magnitude of analytic gradient = 0.0050189817 Magnitude of difference = 0.0028480093 Angle between gradients (degrees)= 34.5701 Pt 26 Step number 8 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513871 -0.002289 -0.279399 2 1 0 -1.930203 0.140765 -1.261841 3 6 0 -0.731012 1.159869 0.276803 4 1 0 -1.208362 2.094158 0.001247 5 1 0 -0.698428 1.111021 1.359195 6 6 0 -1.658317 -1.160514 0.328658 7 1 0 -2.190359 -1.975970 -0.122957 8 1 0 -1.242984 -1.343381 1.301778 9 6 0 1.513463 -0.001656 0.279677 10 1 0 1.929569 0.141423 1.262187 11 6 0 0.730599 1.160197 -0.276790 12 1 0 1.207744 2.094632 -0.001293 13 1 0 0.698220 1.111130 -1.359250 14 6 0 1.659100 -1.160228 -0.328933 15 1 0 2.191228 -1.975473 0.122851 16 1 0 1.244163 -1.342968 -1.302108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076564 0.000000 3 C 1.507594 2.200922 0.000000 4 H 2.137098 2.435609 1.084753 0.000000 5 H 2.142288 3.054259 1.083984 1.752317 0.000000 6 C 1.316086 2.072905 2.499352 3.301901 2.672689 7 H 2.092254 2.417707 3.481808 4.188757 3.735258 8 H 2.090940 3.040905 2.752989 3.675494 2.514743 9 C 3.078526 3.775633 2.527216 3.446490 2.701088 10 H 3.775503 4.611785 3.014449 3.905093 2.802838 11 C 2.527652 3.014869 1.562937 2.170059 2.172782 12 H 3.446971 3.905546 2.170230 2.416108 2.540061 13 H 2.701690 2.803516 2.172959 2.540148 3.056235 14 C 3.378021 3.930139 3.385617 4.349987 3.683245 15 H 4.216992 4.835496 4.288771 5.304139 4.405123 16 H 3.232663 3.504238 3.557875 4.418987 4.108316 6 7 8 9 10 6 C 0.000000 7 H 1.073310 0.000000 8 H 1.073734 1.824160 0.000000 9 C 3.377209 4.216436 3.231550 0.000000 10 H 3.929305 4.834851 3.503042 1.076541 0.000000 11 C 3.385142 4.288497 3.557360 1.507460 2.200881 12 H 4.349615 5.303934 4.418597 2.137015 2.435660 13 H 3.682753 4.404827 4.107794 2.142195 3.054257 14 C 3.381963 3.940330 3.333895 1.316779 2.073431 15 H 3.940242 4.388477 3.685542 2.092824 2.418223 16 H 3.334228 3.686059 3.600851 2.091336 3.041186 11 12 13 14 15 11 C 0.000000 12 H 1.084775 0.000000 13 H 1.084056 1.752409 0.000000 14 C 2.499841 3.302300 2.672810 0.000000 15 H 3.482179 4.189082 3.735347 1.073263 0.000000 16 H 2.753336 3.675669 2.514740 1.073609 1.824144 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): 4.8698345 2.8919934 2.0548407 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 223.3671498690 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) = -231.689074757 A.U. after 8 cycles Convg = 0.7294D-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 -0.000789804 -0.000100519 0.000257180 2 1 0.000033308 0.000040296 -0.000016338 3 6 0.001196854 -0.000642736 0.000215101 4 1 -0.000153283 0.000153460 0.000118868 5 1 0.000074528 -0.000123448 0.000081753 6 6 -0.002284789 0.000770450 0.000148989 7 1 -0.000398708 -0.000068601 -0.000107493 8 1 -0.000419961 0.000020152 -0.000089298 9 6 0.001052774 -0.000929942 -0.000711994 10 1 -0.000050550 0.000023750 0.000037221 11 6 -0.001248435 -0.000718224 -0.000281635 12 1 0.000123208 0.000142679 -0.000112166 13 1 -0.000087565 -0.000112930 -0.000028477 14 6 0.002131916 0.001613209 0.000362235 15 1 0.000422345 -0.000075203 0.000122603 16 1 0.000398163 0.000007608 0.000003453 ------------------------------------------------------------------- Cartesian Forces: Max 0.002284789 RMS 0.000664950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000072513 Magnitude of corrector gradient = 0.0041739624 Magnitude of analytic gradient = 0.0046069095 Magnitude of difference = 0.0027021460 Angle between gradients (degrees)= 35.4111 Pt 26 Step number 9 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514095 -0.002372 -0.279232 2 1 0 -1.930794 0.140595 -1.261519 3 6 0 -0.729571 1.159906 0.276254 4 1 0 -1.208974 2.094260 0.001680 5 1 0 -0.697649 1.110873 1.358839 6 6 0 -1.658105 -1.160239 0.328680 7 1 0 -2.191696 -1.975625 -0.122677 8 1 0 -1.244043 -1.343154 1.301847 9 6 0 1.514352 -0.002277 0.279022 10 1 0 1.930815 0.140780 1.261423 11 6 0 0.729295 1.159934 -0.276249 12 1 0 1.208405 2.094373 -0.001567 13 1 0 0.697243 1.111104 -1.358761 14 6 0 1.658179 -1.159580 -0.328495 15 1 0 2.192072 -1.974903 0.122730 16 1 0 1.244176 -1.342745 -1.301784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076553 0.000000 3 C 1.508288 2.201517 0.000000 4 H 2.137258 2.435877 1.085466 0.000000 5 H 2.142235 3.054236 1.084165 1.752251 0.000000 6 C 1.315656 2.072501 2.499599 3.301577 2.672387 7 H 2.092219 2.417317 3.482601 4.188696 3.735443 8 H 2.090558 3.040392 2.753512 3.675252 2.514764 9 C 3.079470 3.776599 2.527027 3.448027 2.701491 10 H 3.776442 4.612728 3.014437 3.906573 2.803461 11 C 2.526611 3.014280 1.559984 2.169585 2.170735 12 H 3.447527 3.906315 2.169370 2.417381 2.539886 13 H 2.700968 2.803198 2.170588 2.539893 3.054680 14 C 3.377111 3.929595 3.383355 4.349375 3.681301 15 H 4.217597 4.836269 4.287959 5.304701 4.404596 16 H 3.232688 3.504619 3.556564 4.419272 4.107291 6 7 8 9 10 6 C 0.000000 7 H 1.073917 0.000000 8 H 1.073294 1.824099 0.000000 9 C 3.377547 4.217849 3.233088 0.000000 10 H 3.929759 4.836321 3.504770 1.076578 0.000000 11 C 3.383611 4.288065 3.556669 1.508434 2.201536 12 H 4.349534 5.304737 4.419273 2.137352 2.435887 13 H 3.681592 4.404744 4.107408 2.142339 3.054275 14 C 3.380772 3.940790 3.333857 1.314957 2.071981 15 H 3.940807 4.390631 3.687317 2.091646 2.416814 16 H 3.333911 3.687282 3.601407 2.090166 3.040124 11 12 13 14 15 11 C 0.000000 12 H 1.085436 0.000000 13 H 1.084086 1.752164 0.000000 14 C 2.499140 3.301119 2.672238 0.000000 15 H 3.482256 4.188324 3.735341 1.073963 0.000000 16 H 2.753221 3.675000 2.514708 1.073425 1.824109 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): 4.8725492 2.8928963 2.0554503 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 223.4135289620 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) = -231.689074377 A.U. after 8 cycles Convg = 0.6113D-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 -0.000376513 0.000446980 -0.000001933 2 1 0.000036085 0.000069883 -0.000024342 3 6 -0.000320078 -0.000530746 0.000833090 4 1 0.000216472 -0.000186553 0.000149421 5 1 0.000074998 -0.000123902 0.000020042 6 6 -0.002960517 0.000071786 0.000032062 7 1 -0.000141484 0.000237862 0.000057784 8 1 -0.000175034 -0.000037946 0.000155335 9 6 0.000116253 0.001302664 0.000461144 10 1 -0.000017089 0.000083959 0.000001812 11 6 0.000365590 -0.000466282 -0.000760682 12 1 -0.000178230 -0.000172421 -0.000156518 13 1 -0.000063446 -0.000134558 -0.000076184 14 6 0.003107011 -0.000783312 -0.000552581 15 1 0.000117879 0.000244692 -0.000071220 16 1 0.000198103 -0.000022106 -0.000067232 ------------------------------------------------------------------- Cartesian Forces: Max 0.003107011 RMS 0.000708997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000066137 Magnitude of corrector gradient = 0.0041362780 Magnitude of analytic gradient = 0.0049120755 Magnitude of difference = 0.0026057467 Angle between gradients (degrees)= 32.0357 Pt 26 Step number 10 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 -1.513853 -0.002321 -0.279412 2 1 0 -1.930111 0.140721 -1.261886 3 6 0 -0.730797 1.159895 0.276713 4 1 0 -1.208199 2.094147 0.001081 5 1 0 -0.698576 1.111096 1.359177 6 6 0 -1.658203 -1.160517 0.328663 7 1 0 -2.190165 -1.976048 -0.122924 8 1 0 -1.242852 -1.343364 1.301749 9 6 0 1.513411 -0.001663 0.279715 10 1 0 1.929423 0.141403 1.262264 11 6 0 0.730377 1.160239 -0.276699 12 1 0 1.207600 2.094647 -0.001147 13 1 0 0.698389 1.111194 -1.359243 14 6 0 1.659019 -1.160249 -0.328961 15 1 0 2.191060 -1.975565 0.122812 16 1 0 1.244099 -1.342947 -1.302103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.507713 2.200990 0.000000 4 H 2.137120 2.435594 1.084764 0.000000 5 H 2.142276 3.054223 1.084043 1.752294 0.000000 6 C 1.316058 2.072921 2.499418 3.301916 2.672652 7 H 2.092243 2.417762 3.481897 4.188809 3.735226 8 H 2.090910 3.040897 2.753036 3.675517 2.514738 9 C 3.078466 3.775534 2.526993 3.446334 2.701177 10 H 3.775390 4.611652 3.014201 3.904928 2.802869 11 C 2.527474 3.014666 1.562464 2.169660 2.172651 12 H 3.446884 3.905447 2.169872 2.415800 2.539953 13 H 2.701845 2.803624 2.172854 2.540031 3.056357 14 C 3.377923 3.929978 3.385429 4.349823 3.683350 15 H 4.216853 4.835298 4.288594 5.303992 4.405232 16 H 3.232565 3.504069 3.557681 4.418786 4.108372 6 7 8 9 10 6 C 0.000000 7 H 1.073315 0.000000 8 H 1.073706 1.824111 0.000000 9 C 3.377051 4.216253 3.231362 0.000000 10 H 3.929079 4.834599 3.502773 1.076539 0.000000 11 C 3.384920 4.288299 3.557128 1.507566 2.200942 12 H 4.349447 5.303790 4.418390 2.137035 2.435652 13 H 3.682828 4.404917 4.107815 2.142170 3.054216 14 C 3.381779 3.940076 3.333707 1.316818 2.073503 15 H 3.939987 4.388111 3.685285 2.092872 2.418338 16 H 3.334071 3.685844 3.600690 2.091344 3.041208 11 12 13 14 15 11 C 0.000000 12 H 1.084798 0.000000 13 H 1.084126 1.752398 0.000000 14 C 2.499954 3.302361 2.672778 0.000000 15 H 3.482308 4.189174 3.735322 1.073269 0.000000 16 H 2.753417 3.675713 2.514731 1.073566 1.824095 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): 4.8696794 2.8923541 2.0549930 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 223.3720524335 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) = -231.689073769 A.U. after 8 cycles Convg = 0.6169D-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 -0.000736071 -0.000042513 0.000239362 2 1 0.000025366 0.000036972 -0.000013807 3 6 0.000959152 -0.000671173 0.000282368 4 1 -0.000160671 0.000151231 0.000122463 5 1 0.000102385 -0.000116406 0.000044379 6 6 -0.002304582 0.000740074 0.000145222 7 1 -0.000403399 -0.000062800 -0.000106984 8 1 -0.000409561 0.000020437 -0.000070574 9 6 0.001022871 -0.000953387 -0.000737519 10 1 -0.000043447 0.000017893 0.000036115 11 6 -0.001008812 -0.000751672 -0.000358937 12 1 0.000121955 0.000133395 -0.000115108 13 1 -0.000118330 -0.000104673 0.000016485 14 6 0.002142196 0.001663597 0.000419763 15 1 0.000426844 -0.000067374 0.000122383 16 1 0.000384106 0.000006399 -0.000025610 ------------------------------------------------------------------- Cartesian Forces: Max 0.002304582 RMS 0.000654188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000059180 Magnitude of corrector gradient = 0.0041591162 Magnitude of analytic gradient = 0.0045323481 Magnitude of difference = 0.0025200868 Angle between gradients (degrees)= 33.3589 Pt 26 Step number 11 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 -1.514077 -0.002356 -0.279229 2 1 0 -1.930865 0.140551 -1.261489 3 6 0 -0.729796 1.159919 0.276284 4 1 0 -1.209107 2.094281 0.001626 5 1 0 -0.697624 1.110966 1.358809 6 6 0 -1.658041 -1.160255 0.328697 7 1 0 -2.191569 -1.975678 -0.122667 8 1 0 -1.243941 -1.343109 1.301885 9 6 0 1.514375 -0.002295 0.278986 10 1 0 1.930965 0.140696 1.261349 11 6 0 0.729531 1.159929 -0.276279 12 1 0 1.208552 2.094365 -0.001502 13 1 0 0.697184 1.111211 -1.358716 14 6 0 1.658069 -1.159578 -0.328480 15 1 0 2.191906 -1.974947 0.122733 16 1 0 1.243984 -1.342703 -1.301796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076555 0.000000 3 C 1.508169 2.201460 0.000000 4 H 2.137235 2.435869 1.085453 0.000000 5 H 2.142253 3.054268 1.084109 1.752276 0.000000 6 C 1.315686 2.072491 2.499519 3.301594 2.672448 7 H 2.092249 2.417293 3.482515 4.188704 3.735507 8 H 2.090577 3.040394 2.753425 3.675260 2.514793 9 C 3.079468 3.776659 2.527262 3.448176 2.701538 10 H 3.776527 4.612856 3.014766 3.906847 2.803640 11 C 2.526795 3.014545 1.560436 2.169923 2.170871 12 H 3.447620 3.906520 2.169688 2.417662 2.539887 13 H 2.700925 2.803262 2.170684 2.539863 3.054576 14 C 3.376995 3.929540 3.383446 4.349399 3.681250 15 H 4.217464 4.836181 4.288042 5.304732 4.404557 16 H 3.232503 3.504473 3.556580 4.419211 4.107207 6 7 8 9 10 6 C 0.000000 7 H 1.073916 0.000000 8 H 1.073317 1.824140 0.000000 9 C 3.377509 4.217770 3.233019 0.000000 10 H 3.929793 4.836302 3.504760 1.076582 0.000000 11 C 3.383748 4.288176 3.556739 1.508331 2.201494 12 H 4.349591 5.304786 4.419250 2.137331 2.435877 13 H 3.681576 4.404724 4.107365 2.142374 3.054318 14 C 3.380601 3.940569 3.333682 1.314902 2.071894 15 H 3.940588 4.390339 3.687094 2.091607 2.416709 16 H 3.333698 3.687007 3.601239 2.090138 3.040086 11 12 13 14 15 11 C 0.000000 12 H 1.085419 0.000000 13 H 1.084016 1.752176 0.000000 14 C 2.499004 3.301080 2.672297 0.000000 15 H 3.482126 4.188284 3.735406 1.073966 0.000000 16 H 2.753092 3.674977 2.514742 1.073473 1.824163 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): 4.8725060 2.8928878 2.0554328 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 223.4114849767 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) = -231.689073114 A.U. after 8 cycles Convg = 0.7303D-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 -0.000426757 0.000384696 0.000012880 2 1 0.000043979 0.000073607 -0.000025206 3 6 -0.000093565 -0.000498946 0.000767745 4 1 0.000220057 -0.000183243 0.000148772 5 1 0.000049466 -0.000132089 0.000054207 6 6 -0.002940242 0.000099205 0.000030962 7 1 -0.000140005 0.000237722 0.000058921 8 1 -0.000185317 -0.000039043 0.000140294 9 6 0.000139453 0.001340384 0.000500817 10 1 -0.000024989 0.000092273 0.000001189 11 6 0.000142685 -0.000427158 -0.000680168 12 1 -0.000178180 -0.000166063 -0.000156995 13 1 -0.000033768 -0.000144982 -0.000121110 14 6 0.003097784 -0.000859067 -0.000622603 15 1 0.000114873 0.000244527 -0.000074358 16 1 0.000214526 -0.000021823 -0.000035347 ------------------------------------------------------------------- Cartesian Forces: Max 0.003097784 RMS 0.000704358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000057434 Magnitude of corrector gradient = 0.0041229386 Magnitude of analytic gradient = 0.0048799360 Magnitude of difference = 0.0025043001 Angle between gradients (degrees)= 30.8642 Pt 26 Step number 12 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 -1.513835 -0.002353 -0.279418 2 1 0 -1.930066 0.140677 -1.261904 3 6 0 -0.730606 1.159923 0.276633 4 1 0 -1.208107 2.094142 0.000961 5 1 0 -0.698690 1.111160 1.359158 6 6 0 -1.658083 -1.160521 0.328657 7 1 0 -2.189993 -1.976111 -0.122899 8 1 0 -1.242681 -1.343359 1.301710 9 6 0 1.513350 -0.001661 0.279759 10 1 0 1.929283 0.141399 1.262338 11 6 0 0.730179 1.160284 -0.276620 12 1 0 1.207473 2.094668 -0.001031 13 1 0 0.698552 1.111240 -1.359242 14 6 0 1.658944 -1.160280 -0.328990 15 1 0 2.190909 -1.975648 0.122775 16 1 0 1.244032 -1.342942 -1.302096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076561 0.000000 3 C 1.507822 2.201060 0.000000 4 H 2.137142 2.435587 1.084789 0.000000 5 H 2.142266 3.054192 1.084092 1.752272 0.000000 6 C 1.316023 2.072915 2.499476 3.301923 2.672620 7 H 2.092225 2.417785 3.481974 4.188842 3.735199 8 H 2.090882 3.040885 2.753076 3.675535 2.514734 9 C 3.078397 3.775460 2.526782 3.446222 2.701220 10 H 3.775280 4.611548 3.013970 3.904804 2.802865 11 C 2.527317 3.014513 1.562044 2.169354 2.172521 12 H 3.446812 3.905385 2.169561 2.415581 2.539854 13 H 2.701994 2.803766 2.172775 2.540000 3.056466 14 C 3.377837 3.929862 3.385273 4.349726 3.683439 15 H 4.216727 4.835143 4.288442 5.303899 4.405316 16 H 3.232472 3.503946 3.557515 4.418653 4.108412 6 7 8 9 10 6 C 0.000000 7 H 1.073321 0.000000 8 H 1.073694 1.824085 0.000000 9 C 3.376882 4.216080 3.231137 0.000000 10 H 3.928861 4.834373 3.502487 1.076535 0.000000 11 C 3.384714 4.288124 3.556899 1.507657 2.200992 12 H 4.349294 5.303665 4.418192 2.137053 2.435645 13 H 3.682884 4.404994 4.107811 2.142141 3.054173 14 C 3.381593 3.939844 3.333486 1.316879 2.073590 15 H 3.939741 4.387785 3.684999 2.092930 2.418458 16 H 3.333902 3.685638 3.600492 2.091371 3.041242 11 12 13 14 15 11 C 0.000000 12 H 1.084819 0.000000 13 H 1.084194 1.752389 0.000000 14 C 2.500073 3.302434 2.672747 0.000000 15 H 3.482430 4.189266 3.735289 1.073267 0.000000 16 H 2.753504 3.675768 2.514722 1.073524 1.824048 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): 4.8695056 2.8926981 2.0551330 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 223.3762316880 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) = -231.689072442 A.U. after 8 cycles Convg = 0.9591D-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 -0.000688929 0.000018602 0.000218758 2 1 0.000019204 0.000036309 -0.000012698 3 6 0.000740984 -0.000690149 0.000338333 4 1 -0.000157940 0.000141247 0.000125808 5 1 0.000126371 -0.000111249 0.000013910 6 6 -0.002319233 0.000701790 0.000157016 7 1 -0.000406460 -0.000057814 -0.000105628 8 1 -0.000404675 0.000020959 -0.000062542 9 6 0.001004222 -0.001004584 -0.000777735 10 1 -0.000036859 0.000011385 0.000036304 11 6 -0.000799493 -0.000779922 -0.000434366 12 1 0.000121053 0.000125078 -0.000116879 13 1 -0.000147252 -0.000096404 0.000060216 14 6 0.002144512 0.001743190 0.000489023 15 1 0.000433105 -0.000063920 0.000124163 16 1 0.000371389 0.000005483 -0.000053683 ------------------------------------------------------------------- Cartesian Forces: Max 0.002319233 RMS 0.000651318 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000054419 Magnitude of corrector gradient = 0.0041576061 Magnitude of analytic gradient = 0.0045124645 Magnitude of difference = 0.0024732773 Angle between gradients (degrees)= 32.8251 Pt 26 Step number 13 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 -1.514051 -0.002336 -0.279234 2 1 0 -1.930897 0.140529 -1.261478 3 6 0 -0.729996 1.159933 0.276312 4 1 0 -1.209180 2.094302 0.001572 5 1 0 -0.697613 1.111037 1.358790 6 6 0 -1.657973 -1.160277 0.328712 7 1 0 -2.191456 -1.975720 -0.122660 8 1 0 -1.243877 -1.343079 1.301918 9 6 0 1.514401 -0.002316 0.278947 10 1 0 1.931121 0.140623 1.261268 11 6 0 0.729744 1.159925 -0.276307 12 1 0 1.208694 2.094358 -0.001456 13 1 0 0.697111 1.111302 -1.358673 14 6 0 1.657940 -1.159573 -0.328452 15 1 0 2.191762 -1.974973 0.122744 16 1 0 1.243786 -1.342675 -1.301791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076557 0.000000 3 C 1.508060 2.201397 0.000000 4 H 2.137216 2.435858 1.085423 0.000000 5 H 2.142264 3.054289 1.084065 1.752299 0.000000 6 C 1.315727 2.072507 2.499452 3.301623 2.672493 7 H 2.092280 2.417293 3.482437 4.188720 3.735549 8 H 2.090604 3.040409 2.753363 3.675281 2.514821 9 C 3.079462 3.776691 2.527479 3.448281 2.701596 10 H 3.776611 4.612964 3.015075 3.907069 2.803829 11 C 2.526950 3.014754 1.560842 2.170185 2.171008 12 H 3.447700 3.906679 2.169983 2.417877 2.539921 13 H 2.700855 2.803262 2.170755 2.539784 3.054482 14 C 3.376855 3.929447 3.383503 4.349367 3.681180 15 H 4.217337 4.836087 4.288111 5.304723 4.404515 16 H 3.232305 3.504302 3.556582 4.419119 4.107118 6 7 8 9 10 6 C 0.000000 7 H 1.073913 0.000000 8 H 1.073323 1.824161 0.000000 9 C 3.377471 4.217700 3.232988 0.000000 10 H 3.929834 4.836301 3.504802 1.076588 0.000000 11 C 3.383870 4.288273 3.556824 1.508243 2.201458 12 H 4.349649 5.304833 4.419260 2.137318 2.435868 13 H 3.681543 4.404686 4.107330 2.142407 3.054356 14 C 3.380407 3.940343 3.333515 1.314831 2.071798 15 H 3.940383 4.390083 3.686917 2.091552 2.416592 16 H 3.333469 3.686731 3.601078 2.090102 3.040044 11 12 13 14 15 11 C 0.000000 12 H 1.085404 0.000000 13 H 1.083949 1.752186 0.000000 14 C 2.498867 3.301033 2.672344 0.000000 15 H 3.482000 4.188234 3.735461 1.073974 0.000000 16 H 2.752974 3.674956 2.514775 1.073516 1.824214 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): 4.8724660 2.8929123 2.0554317 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 223.4101386368 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) = -231.689071538 A.U. after 9 cycles Convg = 0.3814D-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 -0.000472575 0.000316039 0.000034798 2 1 0.000049714 0.000073725 -0.000025248 3 6 0.000119334 -0.000479696 0.000716431 4 1 0.000213044 -0.000171236 0.000146814 5 1 0.000027627 -0.000137173 0.000080824 6 6 -0.002928988 0.000142130 0.000011120 7 1 -0.000138217 0.000235741 0.000058377 8 1 -0.000188863 -0.000039889 0.000135634 9 6 0.000153587 0.001402671 0.000550542 10 1 -0.000031992 0.000100028 -0.000000233 11 6 -0.000054776 -0.000395897 -0.000604424 12 1 -0.000179008 -0.000160756 -0.000157129 13 1 -0.000005867 -0.000154204 -0.000163988 14 6 0.003101195 -0.000956220 -0.000699528 15 1 0.000107943 0.000246156 -0.000078606 16 1 0.000227842 -0.000021418 -0.000005384 ------------------------------------------------------------------- Cartesian Forces: Max 0.003101195 RMS 0.000708012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000056240 Magnitude of corrector gradient = 0.0041202968 Magnitude of analytic gradient = 0.0049052497 Magnitude of difference = 0.0025250750 Angle between gradients (degrees)= 30.9621 Pt 26 Step number 14 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 -1.513821 -0.002386 -0.279417 2 1 0 -1.930069 0.140628 -1.261896 3 6 0 -0.730439 1.159952 0.276561 4 1 0 -1.208083 2.094142 0.000880 5 1 0 -0.698766 1.111219 1.359132 6 6 0 -1.657953 -1.160523 0.328642 7 1 0 -2.189838 -1.976161 -0.122879 8 1 0 -1.242483 -1.343358 1.301666 9 6 0 1.513283 -0.001653 0.279804 10 1 0 1.929153 0.141403 1.262405 11 6 0 0.730003 1.160329 -0.276549 12 1 0 1.207357 2.094691 -0.000932 13 1 0 0.698704 1.111277 -1.359244 14 6 0 1.658872 -1.160319 -0.329020 15 1 0 2.190770 -1.975725 0.122739 16 1 0 1.243968 -1.342946 -1.302090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076560 0.000000 3 C 1.507922 2.201132 0.000000 4 H 2.137164 2.435587 1.084829 0.000000 5 H 2.142259 3.054168 1.084131 1.752253 0.000000 6 C 1.315975 2.072885 2.499520 3.301917 2.672594 7 H 2.092197 2.417774 3.482039 4.188857 3.735179 8 H 2.090850 3.040861 2.753106 3.675545 2.514732 9 C 3.078326 3.775415 2.526584 3.446156 2.701221 10 H 3.775177 4.611474 3.013761 3.904725 2.802830 11 C 2.527185 3.014412 1.561673 2.169136 2.172383 12 H 3.446751 3.905359 2.169284 2.415440 2.539744 13 H 2.702136 2.803941 2.172711 2.540039 3.056549 14 C 3.377758 3.929786 3.385142 4.349687 3.683504 15 H 4.216609 4.835026 4.288309 5.303854 4.405373 16 H 3.232392 3.503872 3.557375 4.418581 4.108436 6 7 8 9 10 6 C 0.000000 7 H 1.073330 0.000000 8 H 1.073694 1.824074 0.000000 9 C 3.376700 4.215915 3.230886 0.000000 10 H 3.928645 4.834167 3.502190 1.076530 0.000000 11 C 3.384515 4.287966 3.556672 1.507733 2.201034 12 H 4.349142 5.303550 4.417993 2.137069 2.435641 13 H 3.682916 4.405059 4.107783 2.142110 3.054129 14 C 3.381397 3.939627 3.333242 1.316954 2.073684 15 H 3.939494 4.387489 3.684696 2.092993 2.418577 16 H 3.333722 3.685447 3.600275 2.091408 3.041284 11 12 13 14 15 11 C 0.000000 12 H 1.084834 0.000000 13 H 1.084257 1.752382 0.000000 14 C 2.500191 3.302514 2.672720 0.000000 15 H 3.482543 4.189354 3.735254 1.073261 0.000000 16 H 2.753594 3.675827 2.514715 1.073482 1.824002 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): 4.8693304 2.8930306 2.0552651 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 223.3800021790 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) = -231.689070839 A.U. after 9 cycles Convg = 0.3895D-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 -0.000645143 0.000090948 0.000190802 2 1 0.000015077 0.000038311 -0.000012463 3 6 0.000539248 -0.000700192 0.000383907 4 1 -0.000144815 0.000123253 0.000129186 5 1 0.000145596 -0.000108118 -0.000008725 6 6 -0.002334438 0.000646625 0.000185379 7 1 -0.000406780 -0.000052020 -0.000102803 8 1 -0.000402897 0.000021200 -0.000062511 9 6 0.000993235 -0.001073407 -0.000826866 10 1 -0.000030966 0.000004744 0.000037513 11 6 -0.000619003 -0.000803894 -0.000508077 12 1 0.000121768 0.000119169 -0.000117732 13 1 -0.000173079 -0.000088319 0.000101180 14 6 0.002143221 0.001840643 0.000565373 15 1 0.000440252 -0.000063516 0.000127277 16 1 0.000358724 0.000004573 -0.000081441 ------------------------------------------------------------------- Cartesian Forces: Max 0.002334438 RMS 0.000654761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000055732 Magnitude of corrector gradient = 0.0041654805 Magnitude of analytic gradient = 0.0045363162 Magnitude of difference = 0.0025326703 Angle between gradients (degrees)= 33.4976 Pt 26 Step number 15 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 -1.514013 -0.002314 -0.279250 2 1 0 -1.930880 0.140525 -1.261491 3 6 0 -0.730174 1.159950 0.276339 4 1 0 -1.209190 2.094322 0.001507 5 1 0 -0.697631 1.111093 1.358781 6 6 0 -1.657906 -1.160306 0.328729 7 1 0 -2.191341 -1.975762 -0.122656 8 1 0 -1.243833 -1.343063 1.301948 9 6 0 1.514423 -0.002339 0.278909 10 1 0 1.931267 0.140559 1.261189 11 6 0 0.729934 1.159925 -0.276331 12 1 0 1.208831 2.094355 -0.001421 13 1 0 0.697043 1.111383 -1.358634 14 6 0 1.657800 -1.159567 -0.328416 15 1 0 2.191624 -1.974991 0.122760 16 1 0 1.243580 -1.342658 -1.301774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076559 0.000000 3 C 1.507959 2.201328 0.000000 4 H 2.137200 2.435841 1.085375 0.000000 5 H 2.142266 3.054298 1.084033 1.752320 0.000000 6 C 1.315785 2.072553 2.499404 3.301670 2.672525 7 H 2.092317 2.417324 3.482369 4.188749 3.735572 8 H 2.090644 3.040442 2.753325 3.675318 2.514846 9 C 3.079442 3.776685 2.527675 3.448334 2.701673 10 H 3.776681 4.613035 3.015353 3.907231 2.804026 11 C 2.527074 3.014904 1.561204 2.170366 2.171156 12 H 3.447766 3.906791 2.170254 2.418023 2.539990 13 H 2.700770 2.803208 2.170816 2.539660 3.054416 14 C 3.376692 3.929311 3.383534 4.349284 3.681111 15 H 4.217204 4.835969 4.288163 5.304672 4.404481 16 H 3.232088 3.504090 3.556570 4.418987 4.107036 6 7 8 9 10 6 C 0.000000 7 H 1.073904 0.000000 8 H 1.073318 1.824164 0.000000 9 C 3.377431 4.217622 3.232975 0.000000 10 H 3.929871 4.836293 3.504862 1.076593 0.000000 11 C 3.383984 4.288356 3.556919 1.508169 2.201426 12 H 4.349712 5.304877 4.419296 2.137311 2.435860 13 H 3.681514 4.404641 4.107310 2.142436 3.054387 14 C 3.380199 3.940101 3.333351 1.314753 2.071704 15 H 3.940179 4.389830 3.686758 2.091492 2.416477 16 H 3.333228 3.686437 3.600915 2.090064 3.040004 11 12 13 14 15 11 C 0.000000 12 H 1.085393 0.000000 13 H 1.083890 1.752195 0.000000 14 C 2.498738 3.300985 2.672380 0.000000 15 H 3.481884 4.188183 3.735506 1.073985 0.000000 16 H 2.752869 3.674940 2.514806 1.073558 1.824261 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): 4.8724016 2.8929725 2.0554461 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 223.4092355011 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) = -231.689069725 A.U. after 9 cycles Convg = 0.3964D-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 -0.000516939 0.000233281 0.000067769 2 1 0.000053062 0.000070403 -0.000024752 3 6 0.000318609 -0.000472990 0.000677337 4 1 0.000194499 -0.000149847 0.000143646 5 1 0.000010982 -0.000139201 0.000098551 6 6 -0.002918800 0.000209258 -0.000027354 7 1 -0.000138518 0.000230324 0.000055308 8 1 -0.000188762 -0.000040022 0.000138347 9 6 0.000162678 0.001476463 0.000603529 10 1 -0.000037866 0.000106785 -0.000002346 11 6 -0.000225996 -0.000372470 -0.000532753 12 1 -0.000180885 -0.000157075 -0.000156966 13 1 0.000018457 -0.000162145 -0.000202729 14 6 0.003110201 -0.001060311 -0.000777918 15 1 0.000099458 0.000248223 -0.000082991 16 1 0.000239820 -0.000020677 0.000023323 ------------------------------------------------------------------- Cartesian Forces: Max 0.003110201 RMS 0.000716922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000060026 Magnitude of corrector gradient = 0.0041256685 Magnitude of analytic gradient = 0.0049669816 Magnitude of difference = 0.0026288720 Angle between gradients (degrees)= 31.9354 Pt 26 Step number 16 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 -1.513815 -0.002422 -0.279404 2 1 0 -1.930126 0.140570 -1.261858 3 6 0 -0.730295 1.159980 0.276493 4 1 0 -1.208129 2.094145 0.000834 5 1 0 -0.698796 1.111277 1.359096 6 6 0 -1.657809 -1.160520 0.328617 7 1 0 -2.189704 -1.976197 -0.122861 8 1 0 -1.242269 -1.343356 1.301619 9 6 0 1.513219 -0.001645 0.279846 10 1 0 1.929048 0.141405 1.262459 11 6 0 0.729852 1.160371 -0.276485 12 1 0 1.207255 2.094714 -0.000844 13 1 0 0.698833 1.111311 -1.359242 14 6 0 1.658796 -1.160359 -0.329050 15 1 0 2.190642 -1.975795 0.122703 16 1 0 1.243906 -1.342953 -1.302087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076558 0.000000 3 C 1.508013 2.201208 0.000000 4 H 2.137187 2.435596 1.084886 0.000000 5 H 2.142257 3.054153 1.084156 1.752235 0.000000 6 C 1.315909 2.072825 2.499544 3.301893 2.672575 7 H 2.092157 2.417726 3.482092 4.188851 3.735171 8 H 2.090807 3.040822 2.753123 3.675543 2.514734 9 C 3.078262 3.775408 2.526408 3.446146 2.701183 10 H 3.775094 4.611443 3.013591 3.904712 2.802777 11 C 2.527081 3.014372 1.561350 2.169011 2.172227 12 H 3.446708 3.905380 2.169042 2.415385 2.539610 13 H 2.702270 2.804148 2.172650 2.540133 3.056588 14 C 3.377683 3.929746 3.385028 4.349699 3.683533 15 H 4.216503 4.834950 4.288194 5.303858 4.405399 16 H 3.232325 3.503845 3.557254 4.418565 4.108434 6 7 8 9 10 6 C 0.000000 7 H 1.073347 0.000000 8 H 1.073701 1.824079 0.000000 9 C 3.376506 4.215764 3.230623 0.000000 10 H 3.928437 4.833991 3.501900 1.076524 0.000000 11 C 3.384319 4.287828 3.556448 1.507797 2.201071 12 H 4.348987 5.303446 4.417794 2.137083 2.435639 13 H 3.682913 4.405109 4.107730 2.142080 3.054090 14 C 3.381183 3.939423 3.332979 1.317029 2.073772 15 H 3.939245 4.387224 3.684386 2.093051 2.418680 16 H 3.333531 3.685274 3.600048 2.091447 3.041322 11 12 13 14 15 11 C 0.000000 12 H 1.084844 0.000000 13 H 1.084312 1.752375 0.000000 14 C 2.500298 3.302591 2.672697 0.000000 15 H 3.482643 4.189434 3.735222 1.073255 0.000000 16 H 2.753678 3.675885 2.514713 1.073441 1.823959 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): 4.8691789 2.8933490 2.0553900 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 223.3835966974 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) = -231.689069046 A.U. after 9 cycles Convg = 0.3988D-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 -0.000602210 0.000180802 0.000151364 2 1 0.000013370 0.000043195 -0.000012827 3 6 0.000355033 -0.000699859 0.000419468 4 1 -0.000120064 0.000096688 0.000132891 5 1 0.000158474 -0.000107455 -0.000021727 6 6 -0.002355657 0.000565631 0.000231062 7 1 -0.000402634 -0.000043204 -0.000097415 8 1 -0.000402172 0.000020653 -0.000068275 9 6 0.000985658 -0.001145208 -0.000876143 10 1 -0.000026239 -0.000001022 0.000039540 11 6 -0.000468267 -0.000821847 -0.000578925 12 1 0.000123196 0.000115303 -0.000118020 13 1 -0.000193905 -0.000081081 0.000136579 14 6 0.002143468 0.001937931 0.000640147 15 1 0.000446356 -0.000063859 0.000130274 16 1 0.000345594 0.000003332 -0.000107993 ------------------------------------------------------------------- Cartesian Forces: Max 0.002355657 RMS 0.000662269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000060554 Magnitude of corrector gradient = 0.0041788189 Magnitude of analytic gradient = 0.0045883310 Magnitude of difference = 0.0026516023 Angle between gradients (degrees)= 34.8125 Pt 26 Step number 17 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 -1.513958 -0.002290 -0.279280 2 1 0 -1.930803 0.140536 -1.261534 3 6 0 -0.730326 1.159971 0.276362 4 1 0 -1.209130 2.094341 0.001421 5 1 0 -0.697693 1.111140 1.358786 6 6 0 -1.657840 -1.160346 0.328750 7 1 0 -2.191204 -1.975811 -0.122655 8 1 0 -1.243793 -1.343061 1.301975 9 6 0 1.514433 -0.002360 0.278879 10 1 0 1.931377 0.140509 1.261128 11 6 0 0.730096 1.159933 -0.276351 12 1 0 1.208950 2.094357 -0.001388 13 1 0 0.697000 1.111457 -1.358602 14 6 0 1.657656 -1.159565 -0.328376 15 1 0 2.191476 -1.975012 0.122780 16 1 0 1.243364 -1.342649 -1.301748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076560 0.000000 3 C 1.507869 2.201254 0.000000 4 H 2.137188 2.435820 1.085308 0.000000 5 H 2.142259 3.054293 1.084016 1.752339 0.000000 6 C 1.315864 2.072633 2.499380 3.301738 2.672547 7 H 2.092363 2.417391 3.482314 4.188795 3.735574 8 H 2.090700 3.040497 2.753307 3.675374 2.514866 9 C 3.079399 3.776631 2.527837 3.448323 2.701773 10 H 3.776717 4.613053 3.015582 3.907315 2.804224 11 C 2.527163 3.014986 1.561513 2.170454 2.171321 12 H 3.447808 3.906845 2.170487 2.418082 2.540093 13 H 2.700685 2.803116 2.170880 2.539499 3.054400 14 C 3.376512 3.929133 3.383550 4.349153 3.681071 15 H 4.217052 4.835809 4.288197 5.304572 4.404468 16 H 3.231847 3.503826 3.556543 4.418810 4.106972 6 7 8 9 10 6 C 0.000000 7 H 1.073884 0.000000 8 H 1.073306 1.824153 0.000000 9 C 3.377386 4.217521 3.232957 0.000000 10 H 3.929890 4.836253 3.504904 1.076599 0.000000 11 C 3.384093 4.288416 3.557011 1.508109 2.201396 12 H 4.349778 5.304906 4.419337 2.137310 2.435851 13 H 3.681510 4.404601 4.107311 2.142459 3.054408 14 C 3.379989 3.939835 3.333184 1.314684 2.071627 15 H 3.939966 4.389547 3.686588 2.091437 2.416385 16 H 3.332979 3.686112 3.600740 2.090032 3.039976 11 12 13 14 15 11 C 0.000000 12 H 1.085382 0.000000 13 H 1.083841 1.752204 0.000000 14 C 2.498629 3.300950 2.672408 0.000000 15 H 3.481784 4.188143 3.735537 1.073992 0.000000 16 H 2.752781 3.674933 2.514833 1.073597 1.824302 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): 4.8722836 2.8930723 2.0554759 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 223.4085628021 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) = -231.689067786 A.U. after 9 cycles Convg = 0.3989D-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 -0.000561680 0.000131235 0.000114969 2 1 0.000053702 0.000063709 -0.000023917 3 6 0.000499479 -0.000480051 0.000649313 4 1 0.000163296 -0.000118728 0.000139378 5 1 0.000001020 -0.000138041 0.000106068 6 6 -0.002901895 0.000308036 -0.000083712 7 1 -0.000143720 0.000219510 0.000048613 8 1 -0.000187991 -0.000038983 0.000145931 9 6 0.000171052 0.001544785 0.000650072 10 1 -0.000042137 0.000111595 -0.000005030 11 6 -0.000366825 -0.000358971 -0.000466805 12 1 -0.000182048 -0.000154028 -0.000156485 13 1 0.000036655 -0.000168279 -0.000233996 14 6 0.003116685 -0.001150897 -0.000848245 15 1 0.000092712 0.000248433 -0.000085869 16 1 0.000251693 -0.000019323 0.000049718 ------------------------------------------------------------------- Cartesian Forces: Max 0.003116685 RMS 0.000727424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000065952 Magnitude of corrector gradient = 0.0041358612 Magnitude of analytic gradient = 0.0050397396 Magnitude of difference = 0.0027635527 Angle between gradients (degrees)= 33.2386 Pt 26 Step number 18 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 -1.513820 -0.002461 -0.279379 2 1 0 -1.930239 0.140499 -1.261792 3 6 0 -0.730180 1.160006 0.276431 4 1 0 -1.208248 2.094151 0.000817 5 1 0 -0.698779 1.111339 1.359049 6 6 0 -1.657654 -1.160509 0.328585 7 1 0 -2.189595 -1.976220 -0.122844 8 1 0 -1.242052 -1.343345 1.301572 9 6 0 1.513167 -0.001640 0.279878 10 1 0 1.928989 0.141396 1.262490 11 6 0 0.729732 1.160409 -0.276426 12 1 0 1.207183 2.094732 -0.000766 13 1 0 0.698925 1.111347 -1.359231 14 6 0 1.658711 -1.160396 -0.329076 15 1 0 2.190530 -1.975854 0.122666 16 1 0 1.243841 -1.342957 -1.302086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076558 0.000000 3 C 1.508094 2.201287 0.000000 4 H 2.137209 2.435611 1.084960 0.000000 5 H 2.142262 3.054149 1.084166 1.752219 0.000000 6 C 1.315820 2.072733 2.499544 3.301849 2.672562 7 H 2.092104 2.417637 3.482129 4.188824 3.735178 8 H 2.090749 3.040761 2.753124 3.675525 2.514741 9 C 3.078217 3.775446 2.526270 3.446203 2.701118 10 H 3.775048 4.611468 3.013479 3.904783 2.802727 11 C 2.527014 3.014400 1.561087 2.168987 2.172056 12 H 3.446694 3.905461 2.168854 2.415432 2.539459 13 H 2.702386 2.804379 2.172578 2.540264 3.056570 14 C 3.377608 3.929738 3.384922 4.349753 3.683517 15 H 4.216412 4.834916 4.288101 5.303912 4.405396 16 H 3.232267 3.503862 3.557147 4.418597 4.108403 6 7 8 9 10 6 C 0.000000 7 H 1.073375 0.000000 8 H 1.073712 1.824096 0.000000 9 C 3.376308 4.215637 3.230366 0.000000 10 H 3.928249 4.833857 3.501640 1.076519 0.000000 11 C 3.384126 4.287715 3.556233 1.507847 2.201106 12 H 4.348834 5.303362 4.417602 2.137092 2.435640 13 H 3.682868 4.405141 4.107649 2.142058 3.054060 14 C 3.380946 3.939233 3.332703 1.317088 2.073835 15 H 3.938999 4.387000 3.684089 2.093098 2.418750 16 H 3.333324 3.685121 3.599819 2.091477 3.041345 11 12 13 14 15 11 C 0.000000 12 H 1.084853 0.000000 13 H 1.084354 1.752369 0.000000 14 C 2.500381 3.302653 2.672681 0.000000 15 H 3.482722 4.189496 3.735200 1.073255 0.000000 16 H 2.753748 3.675933 2.514718 1.073403 1.823924 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): 4.8690774 2.8936450 2.0555061 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 223.3871400332 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) = -231.689067173 A.U. after 9 cycles Convg = 0.3985D-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 -0.000558719 0.000291646 0.000097701 2 1 0.000014185 0.000050941 -0.000013561 3 6 0.000193720 -0.000687324 0.000445446 4 1 -0.000083288 0.000061323 0.000136989 5 1 0.000164042 -0.000109592 -0.000024177 6 6 -0.002387467 0.000452863 0.000293100 7 1 -0.000392429 -0.000029506 -0.000088511 8 1 -0.000400666 0.000018879 -0.000077520 9 6 0.000977477 -0.001203044 -0.000915381 10 1 -0.000023203 -0.000004669 0.000042188 11 6 -0.000350889 -0.000830666 -0.000643003 12 1 0.000123094 0.000111922 -0.000118180 13 1 -0.000207383 -0.000075672 0.000162632 14 6 0.002150559 0.002013681 0.000702492 15 1 0.000448996 -0.000062246 0.000131409 16 1 0.000331973 0.000001465 -0.000131623 ------------------------------------------------------------------- Cartesian Forces: Max 0.002387467 RMS 0.000671095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000066099 Magnitude of corrector gradient = 0.0041931417 Magnitude of analytic gradient = 0.0046494849 Magnitude of difference = 0.0027783259 Angle between gradients (degrees)= 36.1598 Pt 26 Step number 19 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 -1.513888 -0.002263 -0.279325 2 1 0 -1.930672 0.140560 -1.261604 3 6 0 -0.730446 1.159998 0.276380 4 1 0 -1.209002 2.094358 0.001306 5 1 0 -0.697806 1.111184 1.358802 6 6 0 -1.657779 -1.160398 0.328775 7 1 0 -2.191035 -1.975876 -0.122655 8 1 0 -1.243737 -1.343071 1.301996 9 6 0 1.514423 -0.002376 0.278865 10 1 0 1.931434 0.140475 1.261094 11 6 0 0.730224 1.159951 -0.276366 12 1 0 1.209034 2.094366 -0.001344 13 1 0 0.697004 1.111526 -1.358582 14 6 0 1.657517 -1.159573 -0.328341 15 1 0 2.191305 -1.975045 0.122800 16 1 0 1.243142 -1.342649 -1.301716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076559 0.000000 3 C 1.507793 2.201180 0.000000 4 H 2.137177 2.435791 1.085223 0.000000 5 H 2.142245 3.054276 1.084014 1.752355 0.000000 6 C 1.315967 2.072745 2.499387 3.301829 2.672563 7 H 2.092420 2.417497 3.482277 4.188861 3.735557 8 H 2.090771 3.040573 2.753309 3.675448 2.514883 9 C 3.079326 3.776528 2.527956 3.448243 2.701895 10 H 3.776706 4.613011 3.015741 3.907309 2.804411 11 C 2.527210 3.015000 1.561757 2.170441 2.171502 12 H 3.447815 3.906837 2.170658 2.418038 2.540213 13 H 2.700623 2.803009 2.170959 2.539313 3.054451 14 C 3.376326 3.928922 3.383558 4.348984 3.681078 15 H 4.216874 4.835603 4.288206 5.304421 4.404483 16 H 3.231584 3.503514 3.556499 4.418585 4.106937 6 7 8 9 10 6 C 0.000000 7 H 1.073850 0.000000 8 H 1.073294 1.824129 0.000000 9 C 3.377333 4.217385 3.232910 0.000000 10 H 3.929878 4.836160 3.504895 1.076605 0.000000 11 C 3.384195 4.288448 3.557087 1.508063 2.201367 12 H 4.349838 5.304908 4.419361 2.137313 2.435837 13 H 3.681551 4.404581 4.107334 2.142472 3.054417 14 C 3.379792 3.939544 3.333008 1.314641 2.071584 15 H 3.939737 4.389208 3.686381 2.091398 2.416334 16 H 3.332726 3.685747 3.600539 2.090015 3.039967 11 12 13 14 15 11 C 0.000000 12 H 1.085370 0.000000 13 H 1.083808 1.752212 0.000000 14 C 2.498552 3.300937 2.672429 0.000000 15 H 3.481708 4.188123 3.735552 1.073989 0.000000 16 H 2.752714 3.674943 2.514852 1.073631 1.824331 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): 4.8720903 2.8932131 2.0555199 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 223.4079623102 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) = -231.689065856 A.U. after 9 cycles Convg = 0.3939D-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 -0.000607488 0.000008443 0.000177591 2 1 0.000051795 0.000054242 -0.000022973 3 6 0.000653214 -0.000501560 0.000630627 4 1 0.000120207 -0.000078529 0.000134408 5 1 -0.000000774 -0.000133895 0.000102512 6 6 -0.002871656 0.000441102 -0.000154689 7 1 -0.000156026 0.000202216 0.000037611 8 1 -0.000189035 -0.000036508 0.000155570 9 6 0.000182041 0.001590264 0.000680227 10 1 -0.000044305 0.000113546 -0.000008010 11 6 -0.000472175 -0.000357843 -0.000409697 12 1 -0.000180081 -0.000149847 -0.000155619 13 1 0.000046179 -0.000171941 -0.000253980 14 6 0.003112793 -0.001206989 -0.000900197 15 1 0.000091106 0.000244439 -0.000085484 16 1 0.000264206 -0.000017140 0.000072101 ------------------------------------------------------------------- Cartesian Forces: Max 0.003112793 RMS 0.000735752 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000071106 Magnitude of corrector gradient = 0.0041472951 Magnitude of analytic gradient = 0.0050974371 Magnitude of difference = 0.0028796904 Angle between gradients (degrees)= 34.3891 Pt 26 Step number 20 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in C:\G09W\l123.exe at Sun Mar 18 16:32:52 2012. Job cpu time: 0 days 0 hours 7 minutes 56.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1